!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000 Supported species : H He Pd 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 = 3.130795478820801 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -7.385885004572335e-01 -7.385885005014954e-01 4.42619e-11 4.86772e-09 2 -1.014044552552448e+00 -1.014044554039128e+00 1.48668e-09 3.01861e-09 3 -1.505873646999940e+00 -1.505873647028677e+00 2.87368e-11 1.24820e-09 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.637228469559445e+00 -1.637228469907107e+00 3.47662e-10 1.49140e-09 2 3.612833933809438e+00 3.612833932763629e+00 1.04581e-09 1.34465e-09 3 -1.061157763701146e+00 -1.061157763242729e+00 4.58416e-10 3.33197e-09 ----------------------------------------------------------------------------------------------------- 3 H 1 5.483638343201812e-01 5.483638360005135e-01 1.68033e-09 1.47476e-08 2 -1.014502265370920e+00 -1.014502262993912e+00 2.37701e-09 1.85763e-09 3 2.163237682215561e+00 2.163237684859724e+00 2.64416e-09 1.54806e-08 ----------------------------------------------------------------------------------------------------- 4 H 1 -4.555384145471403e-01 -4.555384145199309e-01 2.72094e-11 4.57645e-09 2 1.604358103629354e+00 1.604358103615633e+00 1.37208e-11 1.51695e-08 3 1.186157496947339e+00 1.186157497252185e+00 3.04845e-10 2.84074e-09 ----------------------------------------------------------------------------------------------------- 5 H 1 2.788774705602017e+00 2.788774705256281e+00 3.45736e-10 1.29207e-08 2 -2.848756164326976e+00 -2.848756164316021e+00 1.09552e-11 1.26982e-08 3 -5.685275247366577e-01 -5.685275250120214e-01 2.75364e-10 1.56964e-09 ----------------------------------------------------------------------------------------------------- 6 H 1 8.685302126628952e-01 8.685302131420387e-01 4.79144e-10 2.10675e-09 2 7.386454640515092e-01 7.386454642974150e-01 2.45906e-10 5.00348e-09 3 -1.682521223887293e+00 -1.682521223791226e+00 9.60665e-11 4.85238e-09 ----------------------------------------------------------------------------------------------------- 7 H 1 5.949461115388416e-01 5.949461125677881e-01 1.02895e-09 3.12682e-09 2 -4.582814089312954e+00 -4.582814086577812e+00 2.73514e-09 7.22974e-09 3 -3.679146741552357e+00 -3.679146742678522e+00 1.12617e-09 7.83186e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -3.184077556611379e+00 -3.184077556535747e+00 7.56328e-11 1.42519e-09 2 -1.363127669662801e+00 -1.363127669524532e+00 1.38269e-10 1.29170e-08 3 2.091970722953234e+00 2.091970723818113e+00 8.64879e-10 1.40739e-09 ----------------------------------------------------------------------------------------------------- 9 H 1 -7.057569411375860e-01 -7.057569409570978e-01 1.80488e-10 2.10791e-09 2 -1.560699619692986e+00 -1.560699619745503e+00 5.25171e-11 3.18730e-09 3 -1.570020767124978e+00 -1.570020768530243e+00 1.40527e-09 2.58704e-09 ----------------------------------------------------------------------------------------------------- 10 H 1 -6.687472303740453e-01 -6.687472305594685e-01 1.85423e-10 3.25836e-09 2 1.610034726808441e+00 1.610034725623821e+00 1.18462e-09 4.46095e-09 3 -2.121498766385052e+00 -2.121498766916511e+00 5.31459e-10 3.08359e-09 ----------------------------------------------------------------------------------------------------- 11 H 1 5.322637852490596e-01 5.322637851688238e-01 8.02358e-11 5.75340e-09 2 -1.916331329934331e+00 -1.916331330330433e+00 3.96102e-10 7.14366e-09 3 9.025365892310455e-01 9.025365887782982e-01 4.52747e-10 4.33707e-09 ----------------------------------------------------------------------------------------------------- 12 H 1 -6.170775321648654e-01 -6.170775318062968e-01 3.58569e-10 1.13737e-08 2 1.270667344714251e+00 1.270667344153122e+00 5.61130e-10 6.19469e-08 * 3 1.168452010231501e+00 1.168452010349697e+00 1.18196e-10 1.22049e-08 ----------------------------------------------------------------------------------------------------- 13 H 1 -2.269036005829371e+00 -2.269036005523073e+00 3.06297e-10 6.12395e-10 2 -1.785236881367483e+00 -1.785236880613352e+00 7.54131e-10 3.14915e-09 3 -5.852690037511723e+00 -5.852690038279345e+00 7.67622e-10 3.06107e-09 ----------------------------------------------------------------------------------------------------- 14 H 1 1.002632794198262e+00 1.002632793816100e+00 3.82162e-10 2.85964e-09 2 1.965823131454232e+00 1.965823131358189e+00 9.60434e-11 5.88226e-09 3 -1.185151081044274e+00 -1.185151081096889e+00 5.26146e-11 3.54722e-09 ----------------------------------------------------------------------------------------------------- 15 H 1 4.785896945147586e+00 4.785896945210832e+00 6.32454e-11 2.46827e-09 2 -2.111790381000781e+00 -2.111790378905483e+00 2.09530e-09 1.23929e-08 3 2.733990216513291e+00 2.733990216752637e+00 2.39346e-10 5.64493e-09 ----------------------------------------------------------------------------------------------------- 16 H 1 5.489026269343122e-01 5.489026268594156e-01 7.48966e-11 3.21690e-09 2 3.518307567335314e+00 3.518307568059003e+00 7.23689e-10 6.18899e-09 3 2.566140218070092e+00 2.566140217501221e+00 5.68871e-10 3.69475e-09 ----------------------------------------------------------------------------------------------------- 17 H 1 -1.086111804667800e+00 -1.086111804485530e+00 1.82270e-10 1.12644e-09 2 -6.848328043195613e-01 -6.848328066544990e-01 2.33494e-09 2.30371e-09 3 -1.330709577746962e+00 -1.330709577611241e+00 1.35721e-10 7.66886e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 9.082889506357014e-01 9.082889498559477e-01 7.79754e-10 2.99749e-09 2 2.065425778333684e+00 2.065425779288307e+00 9.54623e-10 1.37004e-09 3 -7.352111773321732e-01 -7.352111771873233e-01 1.44850e-10 9.89137e-09 ----------------------------------------------------------------------------------------------------- 19 H 1 1.180387177509526e+00 1.180387177506159e+00 3.36731e-12 2.46409e-09 2 -1.236674358466932e+00 -1.236674357060241e+00 1.40669e-09 4.90751e-09 3 9.847554175740347e-01 9.847554175121471e-01 6.18876e-11 1.22356e-09 ----------------------------------------------------------------------------------------------------- 20 H 1 -3.116246634706183e-01 -3.116246637937536e-01 3.23135e-10 5.76664e-09 2 1.518119288114320e+00 1.518119288069993e+00 4.43274e-11 4.95722e-09 3 5.350856217009609e-01 5.350856217808039e-01 7.98430e-11 1.42926e-08 ----------------------------------------------------------------------------------------------------- 21 H 1 -2.651339458101095e+00 -2.651339457513552e+00 5.87543e-10 1.58785e-09 2 -6.291685525254582e-01 -6.291685529542562e-01 4.28798e-10 1.49034e-08 3 2.134259064810261e-01 2.134259061959331e-01 2.85093e-10 1.10914e-09 ----------------------------------------------------------------------------------------------------- 22 H 1 1.361488477144299e+00 1.361488474115443e+00 3.02886e-09 1.04452e-08 2 4.364118783464857e+00 4.364118782050005e+00 1.41485e-09 5.13699e-09 3 3.438212508026350e+00 3.438212507768257e+00 2.58093e-10 1.70444e-09 ----------------------------------------------------------------------------------------------------- 23 H 1 4.511513459676393e-01 4.511513458451752e-01 1.22464e-10 1.09911e-09 2 1.004183714012328e-01 1.004183709755980e-01 4.25635e-10 4.59150e-09 3 6.452290885757213e-01 6.452290908810708e-01 2.30535e-09 5.72629e-09 ----------------------------------------------------------------------------------------------------- 24 H 1 1.404780504072018e-01 1.404780498408552e-01 5.66347e-10 7.54518e-10 2 6.983648811285710e-01 6.983648804358316e-01 6.92739e-10 1.05865e-08 3 1.288587686618122e-01 1.288587683237969e-01 3.38015e-10 3.42649e-09 ----------------------------------------------------------------------------------------------------- 25 H 1 -1.469541733395328e+00 -1.469541733163260e+00 2.32068e-10 3.27262e-09 2 -2.088708478709246e+00 -2.088708478362405e+00 3.46842e-10 5.57378e-09 3 -1.017464771804239e+00 -1.017464771837933e+00 3.36944e-11 9.12828e-09 ----------------------------------------------------------------------------------------------------- 26 H 1 -5.939780743751433e-01 -5.939780732537969e-01 1.12135e-09 1.13094e-08 2 2.235848396787559e+00 2.235848396604872e+00 1.82686e-10 1.61622e-09 3 -2.078638574947274e+00 -2.078638575618017e+00 6.70743e-10 6.97034e-09 ----------------------------------------------------------------------------------------------------- 27 H 1 2.676800402828540e+00 2.676800403242424e+00 4.13884e-10 5.90043e-09 2 -5.583519141327073e+00 -5.583519141492223e+00 1.65150e-10 6.98763e-09 3 1.760048927482764e+00 1.760048927438242e+00 4.45219e-11 3.44011e-09 ----------------------------------------------------------------------------------------------------- 28 H 1 -3.767570971418624e+00 -3.767570971560963e+00 1.42339e-10 3.26571e-09 2 3.846566392635042e+00 3.846566392401191e+00 2.33851e-10 5.20401e-10 3 8.781198882594452e-01 8.781198885065872e-01 2.47142e-10 6.69589e-09 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.455412312040566e+00 -1.455412312122655e+00 8.20883e-11 6.05711e-09 2 -2.379880518091419e+00 -2.379880517091269e+00 1.00015e-09 4.70958e-09 3 2.283889064545730e-01 2.283889060209108e-01 4.33662e-10 4.10819e-09 ----------------------------------------------------------------------------------------------------- 30 H 1 2.587410895432538e-01 2.587410893857172e-01 1.57537e-10 6.02781e-09 2 1.383355440995991e+00 1.383355440842343e+00 1.53648e-10 5.62710e-10 3 2.148852608731503e-01 2.148852605074768e-01 3.65673e-10 5.28618e-09 ----------------------------------------------------------------------------------------------------- 31 H 1 1.784044216415418e+00 1.784044214947666e+00 1.46775e-09 1.41472e-08 2 -1.575242461966079e+00 -1.575242462279676e+00 3.13597e-10 2.08505e-08 3 1.090095696654604e+00 1.090095694661300e+00 1.99330e-09 1.92572e-08 ----------------------------------------------------------------------------------------------------- 32 H 1 1.179938942045505e+00 1.179938942529344e+00 4.83839e-10 6.30533e-10 2 1.842441663963652e+00 1.842441665187377e+00 1.22372e-09 1.33965e-08 3 1.459020727867563e+00 1.459020727835187e+00 3.23759e-11 6.51225e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 4.23861e-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 = He | a0 = 3.480974864959717 | (Configuration in file "config-He.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 He 1 1.889764699322169e+00 1.889764699311709e+00 1.04594e-11 1.51163e-10 2 1.563207756809608e+00 1.563207756792004e+00 1.76044e-11 3.18555e-10 3 4.744689444410621e-01 4.744689444401883e-01 8.73801e-13 1.51811e-10 ----------------------------------------------------------------------------------------------------- 2 He 1 5.766168185603067e-01 5.766168185371333e-01 2.31734e-11 3.43790e-10 2 -1.031115906623492e-01 -1.031115906578371e-01 4.51210e-12 3.54965e-10 3 6.127002711107485e+00 6.127002711024410e+00 8.30749e-11 4.41092e-10 ----------------------------------------------------------------------------------------------------- 3 He 1 1.205242129810888e+00 1.205242129839932e+00 2.90443e-11 2.47614e-10 2 3.852237329317783e+00 3.852237329503809e+00 1.86026e-10 5.53029e-11 3 -1.012417319739662e+00 -1.012417319770172e+00 3.05105e-11 1.94396e-10 ----------------------------------------------------------------------------------------------------- 4 He 1 2.938038518251679e+00 2.938038517959475e+00 2.92204e-10 3.73717e-10 2 1.493754407444723e+00 1.493754407415575e+00 2.91480e-11 1.12340e-10 3 1.164748185985089e-01 1.164748186057583e-01 7.24938e-12 2.93102e-11 ----------------------------------------------------------------------------------------------------- 5 He 1 -1.755964567476654e+00 -1.755964567448080e+00 2.85740e-11 1.82620e-10 2 1.859909774163065e+00 1.859909774162263e+00 8.01803e-13 5.38162e-10 3 9.104015756208277e-01 9.104015756277695e-01 6.94178e-12 1.89399e-10 ----------------------------------------------------------------------------------------------------- 6 He 1 -4.666903307584356e-01 -4.666903307571395e-01 1.29607e-12 1.89781e-10 2 -8.311369949408565e-02 -8.311369949164435e-02 2.44130e-12 2.15637e-11 3 4.444471998894179e-01 4.444471998844719e-01 4.94599e-12 1.81823e-10 ----------------------------------------------------------------------------------------------------- 7 He 1 -3.562586373878002e-01 -3.562586373946807e-01 6.88044e-12 1.54836e-10 2 3.025284808109156e-01 3.025284808191187e-01 8.20305e-12 1.47017e-10 3 -1.306020988341169e-02 -1.306020988256470e-02 8.46996e-13 1.86594e-11 ----------------------------------------------------------------------------------------------------- 8 He 1 -3.621941427443069e+00 -3.621941427489116e+00 4.60467e-11 6.04850e-10 2 1.620017358462801e-01 1.620017358668247e-01 2.05446e-11 4.67815e-10 3 -1.132108404053436e-02 -1.132108409212634e-02 5.15920e-11 2.29531e-10 ----------------------------------------------------------------------------------------------------- 9 He 1 2.341752543474414e+00 2.341752543502087e+00 2.76721e-11 4.16264e-10 2 -7.038514521365932e-01 -7.038514521228580e-01 1.37351e-11 5.78423e-11 3 1.150624915360796e+00 1.150624915390052e+00 2.92557e-11 6.30889e-10 ----------------------------------------------------------------------------------------------------- 10 He 1 3.290698915700409e-01 3.290698915340419e-01 3.59989e-11 2.42014e-10 2 -1.661285383874374e+00 -1.661285383974640e+00 1.00266e-10 9.01537e-11 3 1.552698366134732e+00 1.552698366112930e+00 2.18021e-11 7.13533e-10 ----------------------------------------------------------------------------------------------------- 11 He 1 -1.765160817540188e+00 -1.765160817613485e+00 7.32976e-11 1.22658e-09 2 -5.722490993335672e-01 -5.722490993519650e-01 1.83978e-11 1.83485e-10 3 2.135421594934989e+00 2.135421594916481e+00 1.85079e-11 5.48062e-10 ----------------------------------------------------------------------------------------------------- 12 He 1 2.103455887115788e+00 2.103455887074548e+00 4.12403e-11 5.03496e-10 2 -3.088900108197265e+00 -3.088900108152107e+00 4.51577e-11 1.22881e-09 3 1.867175720021063e+00 1.867175720034829e+00 1.37661e-11 4.03155e-11 ----------------------------------------------------------------------------------------------------- 13 He 1 -2.012076449202809e+00 -2.012076449199864e+00 2.94476e-12 1.00065e-10 2 -1.291854380297332e+00 -1.291854380182409e+00 1.14923e-10 2.27569e-10 3 1.547493604529508e+00 1.547493604492503e+00 3.70053e-11 1.13385e-10 ----------------------------------------------------------------------------------------------------- 14 He 1 -3.998211409579167e-01 -3.998211409048222e-01 5.30945e-11 1.96199e-10 2 -4.826463859961262e-02 -4.826463860729767e-02 7.68505e-12 2.21272e-10 3 5.800062373769972e-01 5.800062373466378e-01 3.03594e-11 5.50906e-11 ----------------------------------------------------------------------------------------------------- 15 He 1 -1.248188267658543e+00 -1.248188267697983e+00 3.94400e-11 3.90523e-09 * 2 1.635658427908653e+00 1.635658427895027e+00 1.36255e-11 9.29055e-10 3 1.575813558738064e+00 1.575813558651277e+00 8.67875e-11 2.30151e-10 ----------------------------------------------------------------------------------------------------- 16 He 1 7.880778200365646e-01 7.880778201138779e-01 7.73134e-11 5.30010e-10 2 -2.385725621189479e+00 -2.385725621006917e+00 1.82562e-10 9.26343e-10 3 2.608690781134777e+00 2.608690781139411e+00 4.63363e-12 8.81302e-10 ----------------------------------------------------------------------------------------------------- 17 He 1 1.017389073461144e+00 1.017389073461572e+00 4.27658e-13 4.39495e-10 2 5.036952360231244e-01 5.036952360302378e-01 7.11342e-12 6.79647e-11 3 -2.656608844766457e-01 -2.656608844723732e-01 4.27253e-12 1.02612e-10 ----------------------------------------------------------------------------------------------------- 18 He 1 6.668669701463086e-01 6.668669701985662e-01 5.22576e-11 4.04634e-10 2 9.483854824375407e-01 9.483854824461155e-01 8.57481e-12 6.96863e-07 * 3 -1.215428474273953e+00 -1.215428474327806e+00 5.38525e-11 1.58169e-09 ----------------------------------------------------------------------------------------------------- 19 He 1 2.264487992887339e-01 2.264487992861616e-01 2.57230e-12 1.69838e-10 2 1.016974660134286e+00 1.016974660114777e+00 1.95091e-11 3.96584e-10 3 -1.166740754192477e+00 -1.166740754203306e+00 1.08296e-11 2.83060e-09 * ----------------------------------------------------------------------------------------------------- 20 He 1 7.386503435721123e-01 7.386503435649429e-01 7.16949e-12 1.08514e-10 2 8.600710542430073e-01 8.600710542429667e-01 4.06342e-14 5.36297e-11 3 -9.349954340395561e-01 -9.349954340376661e-01 1.89004e-12 2.51008e-11 ----------------------------------------------------------------------------------------------------- 21 He 1 -1.427638082524402e+00 -1.427638082492651e+00 3.17517e-11 9.91207e-11 2 1.917258161763716e+00 1.917258161771457e+00 7.74070e-12 3.27354e-11 3 -7.175181886342781e-01 -7.175181886386676e-01 4.38949e-12 5.80777e-10 ----------------------------------------------------------------------------------------------------- 22 He 1 -5.222885126296751e-01 -5.222885126252057e-01 4.46942e-12 3.18457e-10 2 8.051890105836901e-02 8.051890105098918e-02 7.37983e-12 1.55193e-09 3 -3.140102769763533e-01 -3.140102769795612e-01 3.20799e-12 3.75552e-10 ----------------------------------------------------------------------------------------------------- 23 He 1 -9.394301649672697e-03 -9.394301646508490e-03 3.16421e-12 1.04536e-11 2 5.758311804489490e-03 5.758311801019273e-03 3.47022e-12 2.69949e-11 3 -5.425917332821126e-03 -5.425917334254094e-03 1.43297e-12 2.86239e-12 ----------------------------------------------------------------------------------------------------- 24 He 1 -1.307292092248763e+00 -1.307292092243187e+00 5.57554e-12 2.64804e-10 2 1.728532521180474e-01 1.728532521047955e-01 1.32520e-11 5.00573e-10 3 -1.592483452477788e+00 -1.592483452542090e+00 6.43015e-11 4.70113e-11 ----------------------------------------------------------------------------------------------------- 25 He 1 6.797541696161437e+00 6.797541696233817e+00 7.23803e-11 1.49504e-10 2 2.100574068197155e+00 2.100574068168161e+00 2.89941e-11 7.20231e-10 3 -1.811692225634234e+00 -1.811692225754473e+00 1.20239e-10 4.92564e-10 ----------------------------------------------------------------------------------------------------- 26 He 1 -1.456262630021514e+00 -1.456262630039397e+00 1.78833e-11 3.75415e-10 2 -4.985376285982861e+00 -4.985376285989410e+00 6.54943e-12 2.47982e-09 * 3 -3.812152297077907e-01 -3.812152297185686e-01 1.07779e-11 2.74137e-10 ----------------------------------------------------------------------------------------------------- 27 He 1 -1.129054054367499e+00 -1.129054054328652e+00 3.88465e-11 1.85929e-10 2 -3.443832052455209e-02 -3.443832045579671e-02 6.87554e-11 9.96387e-11 3 -4.481295499476301e+00 -4.481295499819075e+00 3.42775e-10 8.54966e-10 ----------------------------------------------------------------------------------------------------- 28 He 1 1.183930718362778e+00 1.183930718368851e+00 6.07314e-12 2.62538e-10 2 -1.386409311112870e+00 -1.386409311111913e+00 9.57012e-13 9.22413e-11 3 -1.492428385315876e+00 -1.492428385324850e+00 8.97393e-12 8.94416e-11 ----------------------------------------------------------------------------------------------------- 29 He 1 -5.409301821369513e-01 -5.409301822841360e-01 1.47185e-10 1.55411e-09 2 1.197060009305089e+00 1.197060009174617e+00 1.30471e-10 1.86512e-09 3 -1.242009449374700e+00 -1.242009449369116e+00 5.58420e-12 2.09139e-10 ----------------------------------------------------------------------------------------------------- 30 He 1 -5.161010830602077e+00 -5.161010830486253e+00 1.15824e-10 5.49781e-09 * 2 -4.063731037185274e+00 -4.063731037002833e+00 1.82441e-10 3.41616e-09 * 3 -4.271595179751269e-01 -4.271595180518752e-01 7.67483e-11 1.52282e-08 * ----------------------------------------------------------------------------------------------------- 31 He 1 -7.298475810601819e-02 -7.298475810595956e-02 5.86337e-14 3.31873e-11 2 1.400278099212207e+00 1.400278099473492e+00 2.61285e-10 3.21460e-10 3 -1.889415681526171e+00 -1.889415681500968e+00 2.52036e-11 1.15566e-09 ----------------------------------------------------------------------------------------------------- 32 He 1 4.501111735776224e-01 4.501111735406742e-01 3.69482e-11 6.51916e-10 2 -6.644142200078418e-01 -6.644142199824384e-01 2.54033e-11 2.11074e-10 3 -2.116442042810550e+00 -2.116442042558213e+00 2.52337e-10 4.81322e-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 = 3: |F_model - F_numer| error = ----------------------- = 4.55716e-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 = Pd | a0 = 3.6375064849853516 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 -1.554613042690606e+00 -1.554613042676465e+00 1.41411e-11 5.34302e-10 2 -5.758491146408753e-01 -5.758491151320346e-01 4.91159e-10 9.93450e-10 3 -1.005269895853008e+00 -1.005269895770383e+00 8.26255e-11 1.27643e-08 ----------------------------------------------------------------------------------------------------- 2 Pd 1 2.400315502241234e+00 2.400315501945326e+00 2.95908e-10 5.37096e-09 2 1.879695017678192e-01 1.879695015041817e-01 2.63638e-10 3.31564e-09 3 -1.266843972916605e+00 -1.266843972940304e+00 2.36988e-11 1.44701e-09 ----------------------------------------------------------------------------------------------------- 3 Pd 1 1.202646552474017e+00 1.202646554017276e+00 1.54326e-09 6.72271e-09 2 -1.047250828450503e+00 -1.047250828527793e+00 7.72897e-11 5.80408e-09 3 2.439222806391445e+00 2.439222805182041e+00 1.20940e-09 4.89634e-09 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -1.389000784162955e+00 -1.389000783993703e+00 1.69252e-10 9.14916e-09 2 4.352872635816953e-01 4.352872636136348e-01 3.19395e-11 1.27175e-08 3 -8.956120623319755e-01 -8.956120629381972e-01 6.06222e-10 4.32053e-09 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -2.608661075104736e-01 -2.608661072873499e-01 2.23124e-10 4.14815e-09 2 -7.412322233508003e-01 -7.412322232614570e-01 8.93433e-11 6.30652e-09 3 -1.466790817688501e+00 -1.466790817461453e+00 2.27048e-10 1.17309e-08 ----------------------------------------------------------------------------------------------------- 6 Pd 1 7.433424364647451e-01 7.433424361378009e-01 3.26944e-10 3.75487e-09 2 -7.349044423336659e-01 -7.349044423646357e-01 3.09698e-11 5.38395e-09 3 -1.719378378023475e+00 -1.719378378941873e+00 9.18398e-10 1.47847e-09 ----------------------------------------------------------------------------------------------------- 7 Pd 1 1.321160598995524e+00 1.321160599195836e+00 2.00312e-10 1.54680e-09 2 -7.842530693206348e-01 -7.842530686885107e-01 6.32124e-10 3.70213e-09 3 3.497478872638854e-01 3.497478872005635e-01 6.33219e-11 3.56743e-09 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -1.536920522959837e+00 -1.536920523192965e+00 2.33128e-10 3.35480e-09 2 1.575931805226346e+00 1.575931807981668e+00 2.75532e-09 2.27887e-08 * 3 1.916473989638095e+00 1.916473986054260e+00 3.58383e-09 8.50688e-09 ----------------------------------------------------------------------------------------------------- 9 Pd 1 -1.305640271560266e+00 -1.305640271281555e+00 2.78711e-10 7.88012e-10 2 8.206501745288191e-01 8.206501747416712e-01 2.12852e-10 1.45576e-09 3 -3.935079724324427e-01 -3.935079725788376e-01 1.46395e-10 4.97607e-09 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -6.105000433726162e-01 -6.105000460762899e-01 2.70367e-09 1.05727e-08 2 1.451942952847517e+00 1.451942951342772e+00 1.50475e-09 6.00235e-09 3 -2.189571258536600e+00 -2.189571257965405e+00 5.71195e-10 1.92724e-09 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -1.020402515178168e+00 -1.020402515501122e+00 3.22954e-10 5.54342e-09 2 -3.281648815201704e+00 -3.281648815576065e+00 3.74361e-10 1.26626e-09 3 1.413530655785400e+00 1.413530655745606e+00 3.97933e-11 1.69540e-09 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -1.610645066792568e+00 -1.610645065229112e+00 1.56346e-09 1.31049e-08 2 5.129432860698785e-01 5.129432857584149e-01 3.11464e-10 3.67202e-10 3 7.486509070714413e-01 7.486509063477828e-01 7.23659e-10 3.41300e-09 ----------------------------------------------------------------------------------------------------- 13 Pd 1 1.916884139602372e-01 1.916884126417779e-01 1.31846e-09 6.93940e-09 2 -2.037488128952703e+00 -2.037488129322044e+00 3.69341e-10 7.12374e-09 3 -1.653959221610469e+00 -1.653959220305691e+00 1.30478e-09 8.38628e-09 ----------------------------------------------------------------------------------------------------- 14 Pd 1 6.279037722005607e-01 6.279037726179445e-01 4.17384e-10 3.75641e-09 2 1.319089089134581e+00 1.319089089266441e+00 1.31860e-10 1.94569e-09 3 -8.892549119816502e-01 -8.892549120494387e-01 6.77886e-11 4.95555e-09 ----------------------------------------------------------------------------------------------------- 15 Pd 1 7.320024781213214e-02 7.320024613392503e-02 1.67821e-09 5.00573e-09 2 -3.896102396785273e-01 -3.896102399386735e-01 2.60146e-10 1.14264e-09 3 2.669749417982554e+00 2.669749417975567e+00 6.98641e-12 3.91662e-09 ----------------------------------------------------------------------------------------------------- 16 Pd 1 1.831552796290377e+00 1.831552797104734e+00 8.14356e-10 3.32901e-09 2 2.076142483532462e+00 2.076142482458926e+00 1.07354e-09 1.36220e-08 3 2.245802113119901e+00 2.245802113189793e+00 6.98916e-11 5.25435e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 -1.926993078662589e+00 -1.926993077748781e+00 9.13807e-10 6.32000e-09 2 -2.721604597424145e+00 -2.721604597341248e+00 8.28968e-11 2.10194e-09 3 -2.305957678758043e+00 -2.305957679457587e+00 6.99544e-10 4.63570e-09 ----------------------------------------------------------------------------------------------------- 18 Pd 1 1.451666651372667e+00 1.451666649915075e+00 1.45759e-09 4.08343e-09 2 6.136094182737429e-01 6.136094182573038e-01 1.64392e-11 2.33067e-09 3 -1.616985523057366e+00 -1.616985524259824e+00 1.20246e-09 3.55836e-09 ----------------------------------------------------------------------------------------------------- 19 Pd 1 8.300580195630698e-01 8.300580193807531e-01 1.82317e-10 5.37381e-09 2 -1.121419713556627e+00 -1.121419714311406e+00 7.54778e-10 1.01778e-08 3 1.727747502257521e+00 1.727747502409184e+00 1.51663e-10 3.20119e-09 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -5.083197630172135e-01 -5.083197625684792e-01 4.48734e-10 2.06411e-09 2 1.069667702550849e+00 1.069667702926425e+00 3.75576e-10 3.44400e-09 3 2.862456872723395e+00 2.862456872597635e+00 1.25760e-10 4.43186e-09 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -3.416171085848864e+00 -3.416171085749538e+00 9.93263e-11 5.51501e-09 2 -1.508012188460768e+00 -1.508012198462677e+00 1.00019e-08 1.03606e-08 3 -3.870808478079852e+00 -3.870808478549034e+00 4.69182e-10 9.12156e-07 * ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.927672475917038e+00 1.927672476664654e+00 7.47616e-10 1.33944e-08 2 2.363583063434444e+00 2.363583063090557e+00 3.43887e-10 3.89034e-09 3 -1.659698771177540e+00 -1.659698771387607e+00 2.10067e-10 3.06204e-09 ----------------------------------------------------------------------------------------------------- 23 Pd 1 2.567516572688567e+00 2.567516572219819e+00 4.68748e-10 4.55650e-10 2 -1.304013599190618e+00 -1.304013598700147e+00 4.90471e-10 7.01364e-09 3 3.318727518132704e+00 3.318727517622025e+00 5.10679e-10 1.74349e-09 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -8.981321287723186e-02 -8.981321260474187e-02 2.72490e-10 5.56505e-09 2 2.887962826260111e-01 2.887962826403777e-01 1.43666e-11 2.69432e-08 * 3 2.796400864697292e+00 2.796400861007796e+00 3.68950e-09 1.40830e-08 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -5.564339216241916e-01 -5.564339109370049e-01 1.06872e-08 2.38182e-08 * 2 1.654526149872973e+00 1.654526149854733e+00 1.82405e-11 6.83769e-10 3 -6.185629117530765e-01 -6.185629118908093e-01 1.37733e-10 3.84513e-09 ----------------------------------------------------------------------------------------------------- 26 Pd 1 8.880386901961120e-01 8.880386899683979e-01 2.27714e-10 1.62402e-09 2 9.220184424909837e-01 9.220184415347225e-01 9.56261e-10 2.59897e-09 3 -1.455974007265596e+00 -1.455974007156766e+00 1.08830e-10 6.13790e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -1.575968725915990e+00 -1.575968725804018e+00 1.11971e-10 1.64873e-09 2 -1.631365392504255e+00 -1.631365392167386e+00 3.36869e-10 8.40220e-09 3 1.643692055383574e+00 1.643692055327107e+00 5.64664e-11 1.55381e-09 ----------------------------------------------------------------------------------------------------- 28 Pd 1 -1.041162600312089e+00 -1.041162600775331e+00 4.63242e-10 2.67911e-09 2 2.187258834798244e-01 2.187258837593848e-01 2.79560e-10 7.18002e-10 3 9.299056879595566e-01 9.299056877878658e-01 1.71691e-10 3.45657e-09 ----------------------------------------------------------------------------------------------------- 29 Pd 1 9.033122749320260e-01 9.033122730781280e-01 1.85390e-09 1.38093e-09 2 7.459445673336823e-01 7.459445675173069e-01 1.83625e-10 1.55992e-09 3 -2.603442510566422e+00 -2.603442512768337e+00 2.20192e-09 2.26163e-08 * ----------------------------------------------------------------------------------------------------- 30 Pd 1 5.264773938906144e-01 5.264773938773084e-01 1.33060e-11 7.33030e-09 2 7.811898192214760e-01 7.811898184543302e-01 7.67146e-10 4.79147e-09 3 -1.550911177894824e+00 -1.550911177917546e+00 2.27220e-11 1.06818e-08 ----------------------------------------------------------------------------------------------------- 31 Pd 1 1.321258423141981e+00 1.321258423241445e+00 9.94647e-11 2.70865e-09 2 -1.594919844413449e+00 -1.594919845908913e+00 1.49546e-09 7.71884e-09 3 1.250868329847080e+00 1.250868329675241e+00 1.71839e-10 4.65234e-09 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -4.043600796552415e-01 -4.043600796300841e-01 2.51574e-11 3.75371e-09 2 2.435554311506174e+00 2.435554312047673e+00 5.41499e-10 6.11190e-09 3 8.495529416736016e-01 8.495529419040356e-01 2.30434e-10 1.01562e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 2.29262e-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 He Pd | a0 = 2.9270060635104147 | (Configuration in file "config-HHePd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 -6.626775056338583e-01 -6.626775057154827e-01 8.16244e-11 3.64205e-09 2 -2.919884988636796e-01 -2.919884989114031e-01 4.77235e-11 3.74412e-08 * 3 -9.418026970898304e-01 -9.418026970845457e-01 5.28477e-12 5.05923e-10 ----------------------------------------------------------------------------------------------------- 2 He 1 -1.223984200469896e+00 -1.223984199766772e+00 7.03124e-10 7.26056e-10 2 -1.383571527229688e+00 -1.383571527274588e+00 4.49001e-11 7.09487e-10 3 2.341351666853797e+00 2.341351666290800e+00 5.62997e-10 2.95048e-09 ----------------------------------------------------------------------------------------------------- 3 He 1 -3.275372389283209e+00 -3.275372388900340e+00 3.82869e-10 2.11342e-09 2 5.733490718666277e+00 5.733490718531332e+00 1.34945e-10 3.80168e-09 3 2.987664300098015e+00 2.987664300493178e+00 3.95163e-10 2.64368e-09 ----------------------------------------------------------------------------------------------------- 4 He 1 4.608577965819858e+00 4.608577967259524e+00 1.43967e-09 4.22030e-09 2 -1.035586285574606e+00 -1.035586285817269e+00 2.42663e-10 1.42336e-07 * 3 2.316737224155319e+00 2.316737223843537e+00 3.11781e-10 6.22524e-09 ----------------------------------------------------------------------------------------------------- 5 Pd 1 1.568453410283360e+00 1.568453409930391e+00 3.52969e-10 6.97283e-10 2 3.828927245220981e-01 3.828927271512996e-01 2.62920e-09 3.40021e-09 3 -3.714780888469111e-01 -3.714780887819806e-01 6.49304e-11 2.42009e-09 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.607118833861580e+00 -1.607118833738386e+00 1.23194e-10 5.27756e-10 2 1.308750845495924e+00 1.308750845280322e+00 2.15602e-10 2.97560e-09 3 1.382999013963840e+00 1.382999014115460e+00 1.51621e-10 3.48808e-09 ----------------------------------------------------------------------------------------------------- 7 He 1 -7.635539780805593e-02 -7.635539793523011e-02 1.27174e-10 1.09897e-09 2 -7.544896722089006e-01 -7.544896723167970e-01 1.07896e-10 4.63171e-09 3 -4.519073539893926e-01 -4.519073539499903e-01 3.94023e-11 2.20845e-10 ----------------------------------------------------------------------------------------------------- 8 He 1 -2.720061532551475e+00 -2.720061532740220e+00 1.88745e-10 3.17315e-10 2 -1.951091248505705e+00 -1.951091248726727e+00 2.21021e-10 1.27401e-09 3 -1.898377077309228e-01 -1.898377077187341e-01 1.21888e-11 2.22430e-09 ----------------------------------------------------------------------------------------------------- 9 H 1 -4.229585639439580e+00 -4.229585639260897e+00 1.78683e-10 2.76364e-09 2 -6.332641650002790e+00 -6.332641650015056e+00 1.22657e-11 1.74371e-09 3 -8.224955191413629e+00 -8.224955191700294e+00 2.86665e-10 2.88267e-09 ----------------------------------------------------------------------------------------------------- 10 H 1 3.746912689885177e+00 3.746912689902086e+00 1.69096e-11 1.06711e-09 2 1.174758411734425e+00 1.174758411800890e+00 6.64642e-11 3.98554e-10 3 -1.004662274122786e+00 -1.004662274300806e+00 1.78020e-10 1.42406e-09 ----------------------------------------------------------------------------------------------------- 11 H 1 7.993034853735140e+00 7.993034853530344e+00 2.04796e-10 2.09354e-09 2 -5.912118936981140e+00 -5.912118938458940e+00 1.47780e-09 4.27814e-09 3 2.825931633701409e+00 2.825931632813419e+00 8.87990e-10 1.80154e-09 ----------------------------------------------------------------------------------------------------- 12 H 1 -4.629014325883940e+00 -4.629014326002379e+00 1.18439e-10 5.98284e-10 2 9.062398466539328e+00 9.062398466624622e+00 8.52936e-11 1.87196e-09 3 6.260136752157059e+00 6.260136751608517e+00 5.48543e-10 4.41415e-09 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -6.617333279430931e+00 -6.617333279373812e+00 5.71196e-11 8.79106e-09 2 -4.239414377236060e+00 -4.239414375579909e+00 1.65615e-09 4.56741e-09 3 -4.440887916401869e+00 -4.440887916063459e+00 3.38410e-10 1.32581e-08 ----------------------------------------------------------------------------------------------------- 14 Pd 1 4.095725770789228e+00 4.095725770843488e+00 5.42597e-11 1.05980e-07 * 2 4.544877121840926e+00 4.544877121993125e+00 1.52199e-10 1.25944e-09 3 -5.159947727436588e+00 -5.159947727688109e+00 2.51521e-10 1.75010e-09 ----------------------------------------------------------------------------------------------------- 15 Pd 1 5.428866654974257e+00 5.428866654428344e+00 5.45914e-10 7.17649e-09 2 -2.314779882680608e+00 -2.314779882378047e+00 3.02561e-10 3.05945e-09 3 1.026730337304839e+00 1.026730337346598e+00 4.17597e-11 1.15878e-08 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -6.000527795416908e+00 -6.000527795331072e+00 8.58362e-11 7.65938e-10 2 3.084704171445127e+00 3.084704171667580e+00 2.22453e-10 1.83823e-08 * 3 6.000717930863603e+00 6.000717940134238e+00 9.27063e-09 2.32609e-08 * ----------------------------------------------------------------------------------------------------- 17 He 1 1.506941251255279e+00 1.506941251182597e+00 7.26819e-11 4.80124e-10 2 1.262642625440203e+00 1.262642625467236e+00 2.70333e-11 3.15629e-09 3 -2.222961002450437e+00 -2.222961002347676e+00 1.02760e-10 4.46516e-09 ----------------------------------------------------------------------------------------------------- 18 He 1 -1.017556927763517e+00 -1.017556927518181e+00 2.45335e-10 1.33340e-09 2 -2.110183319898740e+00 -2.110183319772500e+00 1.26240e-10 1.29647e-09 3 -2.608180167420522e+00 -2.608180167224397e+00 1.96124e-10 1.88904e-09 ----------------------------------------------------------------------------------------------------- 19 H 1 -4.910095387675380e+00 -4.910095387720889e+00 4.55094e-11 4.26952e-09 2 -7.871734438969754e-01 -7.871734443960618e-01 4.99086e-10 3.45462e-09 3 9.150867905237757e-01 9.150867901614010e-01 3.62375e-10 1.07681e-09 ----------------------------------------------------------------------------------------------------- 20 He 1 -1.215791620833193e-01 -1.215791620838634e-01 5.44037e-13 2.88998e-09 2 -2.603192685204607e-01 -2.603192685834413e-01 6.29806e-11 4.50306e-10 3 -4.244008388853668e-01 -4.244008389216638e-01 3.62970e-11 2.88679e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 5.096077155941312e+00 5.096077155994029e+00 5.27178e-11 9.50518e-10 2 2.061992695220451e-02 2.061992694234431e-02 9.86019e-12 7.25107e-10 3 -3.005495990531170e+00 -3.005495990465330e+00 6.58407e-11 3.17042e-09 ----------------------------------------------------------------------------------------------------- 22 Pd 1 -1.248332924024014e+00 -1.248332922475838e+00 1.54818e-09 4.74267e-08 * 2 -1.500163242354350e+00 -1.500163242361175e+00 6.82543e-12 4.01522e-09 3 -4.381309193292193e-01 -4.381309196146249e-01 2.85406e-10 1.86687e-09 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.371967231908757e+00 -1.371967231861829e+00 4.69276e-11 4.33043e-09 2 -1.745155731877781e+00 -1.745155732084388e+00 2.06607e-10 1.77681e-09 3 1.704184839115819e+00 1.704184839208273e+00 9.24549e-11 9.53026e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 2.053028628349683e+00 2.053028629327717e+00 9.78034e-10 1.01260e-09 2 2.689133457377238e+00 2.689133457558051e+00 1.80813e-10 2.41309e-09 3 1.820338420699252e+00 1.820338420733369e+00 3.41167e-11 2.97783e-09 ----------------------------------------------------------------------------------------------------- 25 He 1 -2.347535158649881e-01 -2.347535158133901e-01 5.15980e-11 7.67127e-10 2 -1.056378454196683e+00 -1.056378454097858e+00 9.88256e-11 1.59874e-09 3 -9.930761679035209e-01 -9.930761678725523e-01 3.09687e-11 1.16124e-09 ----------------------------------------------------------------------------------------------------- 26 H 1 2.145454188125934e+00 2.145454188072371e+00 5.35625e-11 5.62969e-10 2 7.018653622786932e-01 7.018653622900860e-01 1.13928e-11 2.18941e-08 * 3 -6.286068952813947e-02 -6.286068954696347e-02 1.88240e-11 1.27996e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 1.251045704248746e+00 1.251045704914148e+00 6.65403e-10 3.22082e-09 2 8.744189138619884e-01 8.744189139722366e-01 1.10248e-10 2.43679e-09 3 -1.419147876566167e+00 -1.419147876592602e+00 2.64346e-11 3.13924e-09 ----------------------------------------------------------------------------------------------------- 28 H 1 -5.705865826569914e-01 -5.705865826566002e-01 3.91132e-13 3.76134e-09 2 -8.751721095417541e-01 -8.751721094656675e-01 7.60866e-11 1.51562e-09 3 9.368482806006506e-01 9.368482806433402e-01 4.26896e-11 9.92166e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 1.925639198580377e+00 1.925639199712086e+00 1.13171e-09 2.38514e-08 * 2 -6.213493300937711e-01 -6.213493293722555e-01 7.21516e-10 1.89317e-08 * 3 -6.486683695774692e-01 -6.486683685248618e-01 1.05261e-09 4.23573e-09 ----------------------------------------------------------------------------------------------------- 30 He 1 3.589939449839286e-01 3.589939450449803e-01 6.10517e-11 8.17464e-10 2 5.207645835658620e-01 5.207645835452884e-01 2.05735e-11 1.11915e-09 3 5.187672999111779e-01 5.187672998628434e-01 4.83344e-11 5.45767e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -1.272831127374824e+00 -1.272831127255744e+00 1.19080e-10 2.57268e-09 2 1.290915998933466e+00 1.290915998791729e+00 1.41737e-10 3.69599e-09 3 1.428645949296828e+00 1.428645949102040e+00 1.94788e-10 6.02270e-09 ----------------------------------------------------------------------------------------------------- 32 He 1 1.098234215894617e-02 1.098234205681955e-02 1.02127e-10 7.18316e-10 2 5.193436510099374e-01 5.193436508279056e-01 1.82032e-10 1.75651e-09 3 1.422605399785645e-01 1.422605400151620e-01 3.65975e-11 4.15615e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 9.29917e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.29262e-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 2.29262e-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.