!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 9.427031078005138e-02 2.97457e-13 7.32915e-12 2 1.801202996043742e-01 1.801202996029211e-01 1.45309e-12 1.98094e-12 3 1.853760692220082e-01 1.853760692215491e-01 4.59133e-13 1.31483e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 1.599969833105301e-01 1.599969833040886e-01 6.44154e-12 6.25835e-11 2 -2.985558837533961e-01 -2.985558837664546e-01 1.30585e-11 3.29257e-11 3 3.349268060283810e-02 3.349268060124017e-02 1.59794e-12 2.99175e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -1.614434274150169e-01 -1.614434274201751e-01 5.15823e-12 2.69933e-10 * 2 2.405183704334739e-01 2.405183704320617e-01 1.41218e-12 1.60696e-11 3 1.473151407550643e-01 1.473151407514627e-01 3.60159e-12 4.36864e-10 * ----------------------------------------------------------------------------------------------------- 4 H 1 1.907045828513655e-01 1.907045828490087e-01 2.35686e-12 3.11240e-11 2 -1.707738359224062e-01 -1.707738359241962e-01 1.79007e-12 2.03672e-11 3 -1.431691472494934e-01 -1.431691472475007e-01 1.99274e-12 5.96564e-12 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.449345019937825e-01 -1.449345019945342e-01 7.51621e-13 4.07986e-10 * 2 2.798585526406923e-01 2.798585526402617e-01 4.30600e-13 1.23609e-10 3 -2.711701651466671e-02 -2.711701651501877e-02 3.52069e-13 1.49973e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -7.910924468782479e-02 -7.910924468575325e-02 2.07154e-12 6.78146e-12 2 -1.156353609974698e-01 -1.156353609955432e-01 1.92653e-12 5.09939e-12 3 7.086195256521682e-02 7.086195257160470e-02 6.38788e-12 6.94316e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -5.721908369052811e-02 -5.721908368954205e-02 9.86065e-13 6.07927e-12 2 5.660428408256165e-01 5.660428408288930e-01 3.27649e-12 7.92511e-12 3 5.601502609099671e-01 5.601502609211854e-01 1.12182e-11 2.44896e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 1.773912498213803e-01 1.773912498275176e-01 6.13729e-12 7.82241e-12 2 3.990048633338969e-02 3.990048633499754e-02 1.60785e-12 2.63524e-11 3 1.120381394490285e-01 1.120381394426621e-01 6.36642e-12 8.91044e-12 ----------------------------------------------------------------------------------------------------- 9 H 1 1.481524338703978e-01 1.481524338682694e-01 2.12844e-12 1.37633e-11 2 2.594286090909764e-01 2.594286090904214e-01 5.54945e-13 1.87056e-11 3 2.253917740017163e-01 2.253917740030779e-01 1.36158e-12 2.53174e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.278663134567650e-01 -1.278663134558281e-01 9.36862e-13 1.82745e-11 2 -1.114203714273381e-01 -1.114203714293050e-01 1.96688e-12 1.86621e-11 3 2.052170685128140e-01 2.052170685062199e-01 6.59406e-12 4.22737e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.747693057832180e-01 -3.747693057783849e-01 4.83319e-12 3.63843e-11 2 7.934010698898329e-02 7.934010698270293e-02 6.28037e-12 4.48095e-11 3 -2.439798834770317e-02 -2.439798835044302e-02 2.73986e-12 2.84783e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 1.441013693642794e-01 1.441013693733404e-01 9.06100e-12 2.57144e-12 2 -1.995284542539511e-01 -1.995284542540644e-01 1.13271e-13 1.00172e-11 3 -1.301050238262987e-01 -1.301050238238851e-01 2.41360e-12 1.15182e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 4.969817736203284e-01 4.969817736202058e-01 1.22624e-13 1.36887e-11 2 3.749497649574499e-01 3.749497649571400e-01 3.09863e-13 2.68632e-11 3 4.710896852226011e-01 4.710896852221043e-01 4.96769e-13 3.25694e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.090542169362417e-01 -1.090542169388881e-01 2.64638e-12 3.29688e-11 2 -1.736010599868198e-01 -1.736010599836751e-01 3.14465e-12 9.32007e-12 3 9.081928444549631e-02 9.081928444512298e-02 3.73326e-13 9.15432e-12 ----------------------------------------------------------------------------------------------------- 15 H 1 -3.984538455881378e-01 -3.984538455939838e-01 5.84599e-12 2.99529e-11 2 3.138752225154954e-02 3.138752224995681e-02 1.59273e-12 1.04786e-10 3 -2.809145654424958e-01 -2.809145654495393e-01 7.04348e-12 3.38253e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.873142164089202e-01 -1.873142164074143e-01 1.50582e-12 5.32670e-07 * 2 -3.904120953930130e-01 -3.904120953942760e-01 1.26293e-12 1.72775e-10 * 3 -2.861260860871854e-01 -2.861260860911964e-01 4.01107e-12 4.12719e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 2.421835576430629e-01 2.421835576421872e-01 8.75716e-13 2.04815e-11 2 1.123433053771870e-01 1.123433053760531e-01 1.13394e-12 1.71888e-11 3 1.748523370026184e-01 1.748523370009635e-01 1.65487e-12 5.95671e-12 ----------------------------------------------------------------------------------------------------- 18 H 1 -7.321321053580733e-02 -7.321321053861980e-02 2.81247e-12 6.66283e-11 2 -3.000389658894547e-01 -3.000389658892958e-01 1.58873e-13 6.96248e-11 3 -1.973941077993209e-01 -1.973941077970697e-01 2.25123e-12 1.30232e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.054733552853999e-01 -2.054733552927723e-01 7.37241e-12 3.34478e-11 2 1.437836106885255e-01 1.437836106871454e-01 1.38009e-12 1.56185e-11 3 -1.200473452028652e-01 -1.200473452009832e-01 1.88201e-12 4.91276e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 9.270183683735045e-02 9.270183683936015e-02 2.00970e-12 7.64240e-12 2 -2.220307860123076e-01 -2.220307860117874e-01 5.20251e-13 9.62194e-12 3 -1.071266638262062e-01 -1.071266638222996e-01 3.90658e-12 4.56806e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 2.233434614258131e-01 2.233434614299639e-01 4.15079e-12 5.28573e-11 2 1.545655672990131e-01 1.545655672983111e-01 7.02022e-13 8.70490e-12 3 1.167464614465298e-02 1.167464615028624e-02 5.63326e-12 1.73874e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.776173160906319e-01 -1.776173160912439e-01 6.12010e-13 1.03055e-11 2 -5.269514637893454e-01 -5.269514637910988e-01 1.75338e-12 9.74365e-12 3 -4.363447436048987e-01 -4.363447436035902e-01 1.30851e-12 2.71668e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.275678811575234e-01 -1.275678811579815e-01 4.58050e-13 1.06077e-11 2 7.386023880347696e-02 7.386023880938968e-02 5.91271e-12 1.53821e-12 3 -1.352215665488818e-01 -1.352215665480770e-01 8.04801e-13 3.86116e-12 ----------------------------------------------------------------------------------------------------- 24 H 1 9.960939236067785e-02 9.960939236358997e-02 2.91211e-12 4.02540e-11 2 -1.048840458983219e-01 -1.048840459003782e-01 2.05627e-12 2.70732e-11 3 -5.712142447848969e-02 -5.712142447813687e-02 3.52822e-13 1.41581e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 1.699357609655647e-01 1.699357609635135e-01 2.05125e-12 1.30571e-11 2 2.343060083318465e-01 2.343060083283383e-01 3.50819e-12 5.07896e-10 * 3 -9.021347979994242e-02 -9.021347979647296e-02 3.46946e-12 3.23203e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 1.083488316643239e-01 1.083488316655962e-01 1.27222e-12 2.49969e-10 * 2 -1.871588067609004e-01 -1.871588067612661e-01 3.65680e-13 1.88597e-10 * 3 1.764687877167985e-01 1.764687877157392e-01 1.05937e-12 8.45249e-12 ----------------------------------------------------------------------------------------------------- 27 H 1 -3.802527557900485e-01 -3.802527557885227e-01 1.52584e-12 7.13978e-11 2 6.537940376527546e-01 6.537940376527273e-01 2.73115e-14 3.46564e-11 3 -1.462747055301576e-01 -1.462747055350876e-01 4.93000e-12 1.63145e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 4.885980168370410e-01 4.885980168400873e-01 3.04634e-12 1.18607e-11 2 -5.174299211872675e-01 -5.174299211880303e-01 7.62834e-13 1.26037e-11 3 -5.850292305045530e-03 -5.850292303897987e-03 1.14754e-12 1.77270e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 1.831338443086694e-01 1.831338443062182e-01 2.45115e-12 1.55150e-11 2 8.633251688205294e-02 8.633251688652088e-02 4.46794e-12 2.38646e-11 3 2.598438538657763e-02 2.598438539328314e-02 6.70551e-12 2.84724e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -6.407731329269881e-02 -6.407731329160292e-02 1.09589e-12 3.25426e-11 2 -1.990643486136330e-01 -1.990643486176066e-01 3.97357e-12 3.95184e-11 3 3.244405511884438e-02 3.244405512476287e-02 5.91849e-12 2.06747e-10 * ----------------------------------------------------------------------------------------------------- 31 H 1 -2.434855243097808e-01 -2.434855243102952e-01 5.14422e-13 4.74086e-10 * 2 1.766672987244761e-01 1.766672987247019e-01 2.25819e-13 6.40071e-13 3 -1.930640698107934e-01 -1.930640698111142e-01 3.20771e-13 4.42173e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.076018932388079e-01 -1.076018932367054e-01 2.10247e-12 1.07232e-11 2 -1.697137370002136e-01 -1.697137370042279e-01 4.01426e-12 2.58538e-12 3 -1.426880406817982e-01 -1.426880406859521e-01 4.15382e-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 = ----------------------- = 4.82520e-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 4.152331810996475e-01 1.95799e-12 7.28298e-11 2 3.625914389494010e-01 3.625914389508745e-01 1.47354e-12 1.97376e-10 3 3.909774489270483e-01 3.909774489525923e-01 2.55440e-11 1.28034e-10 ----------------------------------------------------------------------------------------------------- 2 V 1 3.725066950969428e-01 3.725066950872034e-01 9.73949e-12 3.74431e-10 2 -3.541395763147919e-01 -3.541395763115364e-01 3.25551e-12 7.45288e-11 3 9.910336475237859e-02 9.910336475942516e-02 7.04657e-12 5.30383e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -1.577121809384152e-01 -1.577121809542182e-01 1.58030e-11 6.86355e-11 2 6.580049114351392e-01 6.580049114203033e-01 1.48359e-11 2.60176e-10 3 -2.478168187055340e-01 -2.478168187214305e-01 1.58965e-11 4.18776e-11 ----------------------------------------------------------------------------------------------------- 4 V 1 -8.640707255688544e-02 -8.640707254718800e-02 9.69744e-12 1.51651e-10 2 1.177335270097257e-01 1.177335270137780e-01 4.05229e-12 4.07486e-11 3 -2.673346716932327e-01 -2.673346716746644e-01 1.85683e-11 3.53468e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 1.356655445819398e-01 1.356655445772917e-01 4.64812e-12 1.79030e-11 2 7.301167078341027e-01 7.301167078219503e-01 1.21524e-11 1.27795e-10 3 6.999528398319764e-01 6.999528398127306e-01 1.92458e-11 7.84494e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 -8.291200884261568e-01 -8.291200883987428e-01 2.74140e-11 6.80174e-11 2 5.243856643754599e-02 5.243856645192625e-02 1.43803e-11 7.42735e-11 3 9.172005136502008e-01 9.172005136573116e-01 7.11076e-12 4.44669e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 -6.095004279397339e-01 -6.095004279384421e-01 1.29186e-12 3.67841e-11 2 6.964824703488854e-01 6.964824703495143e-01 6.28830e-13 1.98333e-10 3 -2.151062147095043e-01 -2.151062146996576e-01 9.84668e-12 4.29404e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 3.058031369500372e-01 3.058031369408074e-01 9.22978e-12 1.65393e-10 2 3.389105942176425e-01 3.389105942132202e-01 4.42224e-12 1.45271e-11 3 -6.000026530000179e-01 -6.000026529790664e-01 2.09515e-11 6.45065e-11 ----------------------------------------------------------------------------------------------------- 9 V 1 4.729189937209843e-01 4.729189937385185e-01 1.75343e-11 8.38325e-11 2 1.460342536936911e-01 1.460342537115579e-01 1.78668e-11 1.99600e-11 3 3.760822717533429e-01 3.760822717398286e-01 1.35144e-11 5.59796e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 1.867725318427614e-01 1.867725318269326e-01 1.58288e-11 1.07139e-10 2 -5.226984678170545e-01 -5.226984678188251e-01 1.77058e-12 1.98451e-10 3 4.848324392982870e-01 4.848324392962703e-01 2.01661e-12 4.02419e-11 ----------------------------------------------------------------------------------------------------- 11 V 1 7.557385747936323e-01 7.557385747973708e-01 3.73857e-12 3.16319e-10 2 -4.741951010781536e-01 -4.741951010940221e-01 1.58685e-11 8.66725e-11 3 5.046942747678990e-01 5.046942747740377e-01 6.13876e-12 9.72393e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 -7.754961617441618e-02 -7.754961617463273e-02 2.16549e-13 8.01466e-11 2 1.459021572769957e-01 1.459021572772606e-01 2.64871e-13 1.00385e-10 3 -1.331103119252094e-01 -1.331103119342300e-01 9.02053e-12 3.79742e-10 ----------------------------------------------------------------------------------------------------- 13 V 1 3.662853972303668e-01 3.662853972300437e-01 3.23075e-13 1.27668e-10 2 2.169399278517632e-01 2.169399278658562e-01 1.40931e-11 1.55815e-10 3 1.043076170734597e+00 1.043076170740441e+00 5.84355e-12 4.84945e-13 ----------------------------------------------------------------------------------------------------- 14 V 1 -6.740706949207795e-01 -6.740706948852788e-01 3.55007e-11 1.06609e-10 2 -7.163498957675420e-01 -7.163498957480334e-01 1.95086e-11 7.19806e-11 3 8.190066262802482e-01 8.190066262823099e-01 2.06168e-12 5.45142e-10 ----------------------------------------------------------------------------------------------------- 15 V 1 -1.244189057557860e+00 -1.244189057549534e+00 8.32534e-12 4.69014e-11 2 2.802973199496121e-01 2.802973199377366e-01 1.18755e-11 8.35814e-11 3 -3.222435159138574e-01 -3.222435158918347e-01 2.20227e-11 8.65855e-11 ----------------------------------------------------------------------------------------------------- 16 V 1 2.548669242296663e-01 2.548669242056393e-01 2.40270e-11 2.21136e-10 2 -9.460083591323247e-01 -9.460083591198418e-01 1.24829e-11 7.11443e-11 3 -2.324174368954668e-01 -2.324174369031101e-01 7.64330e-12 6.43451e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 1.893067678812965e-01 1.893067678791654e-01 2.13116e-12 4.40339e-11 2 -5.852061821828999e-02 -5.852061822648087e-02 8.19088e-12 4.78698e-11 3 3.535861887320182e-01 3.535861887338584e-01 1.84025e-12 8.78580e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 9.806015408061924e-01 9.806015408030547e-01 3.13771e-12 7.06361e-11 2 2.655020970839622e-01 2.655020970817292e-01 2.23299e-12 1.94659e-10 3 -3.848062502408959e-01 -3.848062502505296e-01 9.63374e-12 1.58695e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -1.314708696649402e-01 -1.314708696638554e-01 1.08480e-12 6.00318e-11 2 5.002639374988993e-01 5.002639375038729e-01 4.97358e-12 1.02005e-10 3 -4.710022782126358e-01 -4.710022782119594e-01 6.76403e-13 5.36367e-11 ----------------------------------------------------------------------------------------------------- 20 V 1 3.522665875881591e-01 3.522665875863110e-01 1.84808e-12 5.15275e-10 2 -2.596693582300557e-01 -2.596693582317472e-01 1.69159e-12 8.19382e-11 3 -2.852202772497620e-01 -2.852202772200428e-01 2.97192e-11 8.54735e-11 ----------------------------------------------------------------------------------------------------- 21 V 1 -1.249243504031800e-01 -1.249243503380426e-01 6.51373e-11 3.45842e-10 2 2.526878181116431e-01 2.526878181585092e-01 4.68660e-11 6.71181e-11 3 1.735674558906288e-01 1.735674559332491e-01 4.26204e-11 7.83343e-10 * ----------------------------------------------------------------------------------------------------- 22 V 1 -1.663417779860953e-01 -1.663417779867802e-01 6.84952e-13 6.23672e-11 2 -3.524929229166188e-01 -3.524929229167125e-01 9.36473e-14 2.80002e-10 3 2.430150923681163e-01 2.430150923591941e-01 8.92228e-12 8.14659e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 -2.715691381628549e-01 -2.715691381578729e-01 4.98196e-12 8.17317e-11 2 4.275038516486425e-01 4.275038516386630e-01 9.97946e-12 1.38765e-10 3 -4.425918161346125e-01 -4.425918161316173e-01 2.99516e-12 4.14973e-11 ----------------------------------------------------------------------------------------------------- 24 V 1 -1.363864387169541e-01 -1.363864387214664e-01 4.51231e-12 1.00663e-10 2 1.490401905007918e-01 1.490401904974113e-01 3.38046e-12 9.56085e-11 3 -4.845179112325369e-01 -4.845179112112690e-01 2.12679e-11 1.19663e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 4.951955853079714e-01 4.951955853026493e-01 5.32202e-12 1.24255e-10 2 1.185500399482594e-01 1.185500399280740e-01 2.01855e-11 4.22638e-11 3 2.112912079613659e-01 2.112912079863098e-01 2.49440e-11 2.23897e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -4.028348605530006e-02 -4.028348605213095e-02 3.16911e-12 5.49862e-11 2 -1.122984808214270e+00 -1.122984808204428e+00 9.84235e-12 1.91870e-10 3 -1.171620755205507e-03 -1.171620729171578e-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 7.519504894739136e-01 3.86025e-12 4.08393e-11 3 4.187753741015605e-02 4.187753741097378e-02 8.17728e-13 4.24453e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 4.771898470629895e-01 4.771898470537963e-01 9.19320e-12 2.24150e-10 2 -3.945911239916404e-01 -3.945911240024662e-01 1.08258e-11 1.97972e-10 3 -4.911928592334629e-01 -4.911928592430677e-01 9.60476e-12 2.97982e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 8.404196105125393e-02 8.404196106572979e-02 1.44759e-11 6.48282e-11 2 1.282742513472137e-01 1.282742513399323e-01 7.28145e-12 5.03274e-11 3 -1.679154954101867e-01 -1.679154954115945e-01 1.40776e-12 1.26786e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -6.980843233676458e-01 -6.980843233643909e-01 3.25495e-12 3.16404e-10 2 -7.382080289633370e-01 -7.382080289846378e-01 2.13007e-11 1.04362e-11 3 -9.146805231638970e-02 -9.146805231443642e-02 1.95328e-12 2.40752e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -7.994527118232443e-01 -7.994527118766362e-01 5.33920e-11 7.21683e-11 2 1.583111446954852e-01 1.583111446760505e-01 1.94347e-11 3.70685e-11 3 -7.050565707295195e-01 -7.050565707102354e-01 1.92841e-11 3.39983e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 9.320594944722453e-02 9.320594942744335e-02 1.97812e-11 9.70183e-11 2 -5.576774346653764e-01 -5.576774346713997e-01 6.02329e-12 6.18392e-11 3 -8.152886780002333e-01 -8.152886780121944e-01 1.19611e-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 -1.104920184203717e+00 7.26530e-13 6.72371e-11 2 4.068425150616892e-02 4.068425149435641e-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 2.280660315758898e+00 3.04672e-11 5.69025e-11 2 1.079796844329178e+00 1.079796844348376e+00 1.91984e-11 3.43568e-09 * 3 6.860912653017811e-01 6.860912653244836e-01 2.27025e-11 1.00988e-09 ----------------------------------------------------------------------------------------------------- 3 V 1 1.227864361525141e+00 1.227864361559096e+00 3.39553e-11 1.45891e-10 2 7.915963428693133e-02 7.915963428811294e-02 1.18161e-12 8.00757e-11 3 -5.748686157103380e-01 -5.748686157629886e-01 5.26507e-11 2.64361e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 5.596482052476122e-01 5.596482052244605e-01 2.31517e-11 2.37961e-10 2 -9.490944888970044e-01 -9.490944889073718e-01 1.03674e-11 2.07632e-11 3 -7.877239997453480e-01 -7.877239997938892e-01 4.85412e-11 1.35077e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.240359921001240e+00 -1.240359921011467e+00 1.02276e-11 1.18553e-10 2 -1.180347641222508e+00 -1.180347641202457e+00 2.00513e-11 1.49736e-11 3 1.287132905340319e-01 1.287132904618637e-01 7.21682e-11 1.30173e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 9.480902656533221e-01 9.480902656474028e-01 5.91927e-12 7.74430e-10 2 8.760957175593703e-01 8.760957175911726e-01 3.18022e-11 9.48752e-11 3 2.045719085040120e+00 2.045719085032645e+00 7.47491e-12 2.64611e-09 * ----------------------------------------------------------------------------------------------------- 7 V 1 -2.035614411626680e+00 -2.035614411660906e+00 3.42255e-11 2.66914e-10 2 2.633409572050265e+00 2.633409572076761e+00 2.64957e-11 5.08078e-10 3 4.654998169112022e-01 4.654998168470973e-01 6.41049e-11 3.08697e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -8.193736480088443e-01 -8.193736479955631e-01 1.32812e-11 2.86095e-10 2 1.443519171061027e-02 1.443519167734986e-02 3.32604e-11 6.94305e-10 3 1.600766312264764e+00 1.600766312308853e+00 4.40892e-11 4.26916e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 1.033169408867971e+00 1.033169408888008e+00 2.00371e-11 5.89948e-10 2 3.621073387074240e-01 3.621073386793094e-01 2.81145e-11 5.02017e-11 3 6.329358437078583e-01 6.329358437720349e-01 6.41767e-11 4.68089e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -2.465827939416446e+00 -2.465827939422131e+00 5.68434e-12 1.70196e-09 2 -1.189495964615672e+00 -1.189495964630401e+00 1.47284e-11 1.14817e-10 3 1.453731714022779e+00 1.453731714063750e+00 4.09706e-11 2.76347e-09 * ----------------------------------------------------------------------------------------------------- 11 V 1 3.763697126146782e+00 3.763697126129369e+00 1.74132e-11 3.02160e-10 2 5.287318687775826e-01 5.287318687612806e-01 1.63020e-11 9.60495e-11 3 2.675146194993649e-01 2.675146195578074e-01 5.84425e-11 8.71389e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 4.367501323108143e-01 4.367501323006118e-01 1.02026e-11 1.45578e-10 2 9.818890241326004e-01 9.818890239996180e-01 1.32982e-10 1.18086e-10 3 -2.215771355374460e-01 -2.215771355662398e-01 2.87939e-11 5.35870e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 -4.537087103984844e-01 -4.537087104286606e-01 3.01762e-11 1.72336e-10 2 -4.918825908464228e-01 -4.918825908637598e-01 1.73370e-11 1.51488e-10 3 6.506677861980458e-01 6.506677861965442e-01 1.50158e-12 1.36234e-10 ----------------------------------------------------------------------------------------------------- 14 V 1 -1.233978433713992e+00 -1.233978433784499e+00 7.05074e-11 3.05320e-11 2 -2.156055013164102e+00 -2.156055013156230e+00 7.87148e-12 1.36207e-11 3 2.256559843429998e+00 2.256559843467327e+00 3.73284e-11 8.56812e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 -2.894233926901608e+00 -2.894233926905530e+00 3.92175e-12 2.16551e-10 2 2.558976699158193e-01 2.558976699299055e-01 1.40862e-11 4.41742e-11 3 -1.886746728984124e-01 -1.886746729310078e-01 3.25953e-11 1.20760e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 7.784554348196777e-01 7.784554348292166e-01 9.53893e-12 9.66515e-10 2 -1.225191685997371e+00 -1.225191686025018e+00 2.76470e-11 2.76963e-10 3 -7.429207745824538e-01 -7.429207746131574e-01 3.07037e-11 1.20045e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 2.668965504077924e-01 2.668965503916486e-01 1.61438e-11 1.63414e-10 2 1.757427373437623e-01 1.757427373418356e-01 1.92668e-12 3.13267e-11 3 -4.432303117503768e-02 -4.432303118978324e-02 1.47456e-11 6.31807e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 2.691792033745805e+00 2.691792033771500e+00 2.56950e-11 3.89303e-10 2 2.487520159660024e-01 2.487520159086961e-01 5.73062e-11 3.48282e-10 3 -1.303536118683343e+00 -1.303536118611909e+00 7.14337e-11 2.03547e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -7.358667149138093e-01 -7.358667149863772e-01 7.25680e-11 3.94897e-10 2 7.406313901185837e-01 7.406313901200393e-01 1.45561e-12 1.78553e-10 3 -1.700735221316512e+00 -1.700735221308985e+00 7.52731e-12 1.42754e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 -1.310303943998077e+00 -1.310303944024659e+00 2.65821e-11 1.13049e-10 2 -9.229329583340560e-01 -9.229329583355490e-01 1.49303e-12 4.15579e-10 3 5.982552257992825e-01 5.982552258144556e-01 1.51731e-11 8.80487e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 3.186869667002711e+00 3.186869666974535e+00 2.81766e-11 1.21465e-09 2 1.870135726176351e+00 1.870135726200300e+00 2.39493e-11 1.03762e-10 3 1.542327697419799e+00 1.542327697421701e+00 1.90181e-12 2.96277e-09 * ----------------------------------------------------------------------------------------------------- 22 H 1 -2.131561458369676e-01 -2.131561458757203e-01 3.87528e-11 1.05013e-09 2 -4.992040657727350e-01 -4.992040657854146e-01 1.26796e-11 2.37907e-11 3 -2.257010930656069e+00 -2.257010930648629e+00 7.44027e-12 1.63089e-09 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.484428294544912e+00 -1.484428294536322e+00 8.58980e-12 1.37394e-10 2 -7.942976920147886e-01 -7.942976919560465e-01 5.87421e-11 4.20111e-10 3 -1.716673292655555e+00 -1.716673292700458e+00 4.49025e-11 1.00566e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 -2.328015843903910e+00 -2.328015843914741e+00 1.08304e-11 5.47526e-10 2 -1.233671873210129e-01 -1.233671873546471e-01 3.36342e-11 1.11387e-09 3 -1.594992298360942e+00 -1.594992298408308e+00 4.73661e-11 5.17571e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -4.561112969435964e-01 -4.561112969043212e-01 3.92751e-11 3.14219e-10 2 -1.191342600433676e+00 -1.191342600291121e+00 1.42555e-10 9.41678e-11 3 1.352221752505267e-01 1.352221751536259e-01 9.69007e-11 5.47645e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -2.690593445716342e-01 -2.690593445413161e-01 3.03181e-11 5.65007e-10 2 6.815999695573208e-01 6.815999695511504e-01 6.17040e-12 5.46105e-11 3 -6.564991283119852e-01 -6.564991283561040e-01 4.41188e-11 1.26195e-09 ----------------------------------------------------------------------------------------------------- 27 V 1 3.371903867172420e+00 3.371903867210565e+00 3.81450e-11 2.99206e-10 2 4.232547971460236e+00 4.232547971569044e+00 1.08808e-10 8.01935e-10 3 1.321162097797410e+00 1.321162097790754e+00 6.65601e-12 3.13492e-10 ----------------------------------------------------------------------------------------------------- 28 V 1 1.588603553062060e+00 1.588603553066216e+00 4.15645e-12 5.81730e-11 2 -1.678850167405910e+00 -1.678850167413305e+00 7.39453e-12 2.23782e-10 3 -1.092213412429565e+00 -1.092213412416090e+00 1.34748e-11 1.41017e-09 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.777779362210647e+00 -1.777779362228153e+00 1.75060e-11 2.64814e-09 * 2 5.131705559495606e-01 5.131705559581938e-01 8.63321e-12 2.33759e-09 * 3 4.212847155255797e-02 4.212847154889805e-02 3.65991e-12 3.56551e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -1.121260614093014e+00 -1.121260614042650e+00 5.03642e-11 1.95236e-09 2 -6.630257178109689e-01 -6.630257178051666e-01 5.80225e-12 1.82491e-09 3 3.848683515531437e-01 3.848683515633279e-01 1.01842e-11 2.86405e-09 * ----------------------------------------------------------------------------------------------------- 31 H 1 -9.098570977643956e-01 -9.098570977453491e-01 1.90465e-11 2.85221e-10 2 1.927632836057139e+00 1.927632836057117e+00 2.15383e-14 7.75462e-11 3 4.232504558163867e-01 4.232504558137982e-01 2.58854e-12 4.91267e-11 ----------------------------------------------------------------------------------------------------- 32 V 1 7.194549123607125e-01 7.194549123556636e-01 5.04885e-12 2.57445e-10 2 -4.177332541768679e+00 -4.177332541779260e+00 1.05818e-11 1.21392e-09 3 -1.915294135973148e+00 -1.915294135927835e+00 4.53131e-11 3.17734e-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.