!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 Supported species : Au Pt 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 = Au | a0 = 4.152944183349613 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.095441279949848e+00 1.095441279865012e+00 8.48359e-11 3.38533e-10 2 9.517128414062448e-01 9.517128413826775e-01 2.35673e-11 7.52958e-10 3 1.015194958378469e+00 1.015194958263757e+00 1.14712e-10 8.01483e-11 ----------------------------------------------------------------------------------------------------- 2 Au 1 -1.055667899832062e+00 -1.055667899762894e+00 6.91678e-11 1.38395e-09 2 5.647317828182130e-01 5.647317828782277e-01 6.00147e-11 1.03116e-09 3 8.490827940932042e-01 8.490827940219826e-01 7.12216e-11 4.91953e-10 ----------------------------------------------------------------------------------------------------- 3 Au 1 -3.360470695566387e-01 -3.360470696779678e-01 1.21329e-10 3.04449e-09 * 2 6.604392162622149e-01 6.604392162699942e-01 7.77933e-12 8.01702e-11 3 -5.437086190403861e-01 -5.437086190135307e-01 2.68554e-11 1.05626e-10 ----------------------------------------------------------------------------------------------------- 4 Au 1 1.027272495826664e+00 1.027272495806856e+00 1.98077e-11 2.51281e-09 2 -3.293001739979364e-01 -3.293001740229430e-01 2.50066e-11 3.90943e-11 3 -2.134376281105518e-01 -2.134376282182307e-01 1.07679e-10 3.47690e-10 ----------------------------------------------------------------------------------------------------- 5 Au 1 7.757648666989526e-01 7.757648667244672e-01 2.55146e-11 1.68770e-10 2 2.026714847354687e-01 2.026714846917534e-01 4.37153e-11 4.22508e-10 3 7.125919762692293e-01 7.125919762155987e-01 5.36307e-11 3.09567e-10 ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.214511301016912e+00 -1.214511300970156e+00 4.67555e-11 9.80620e-11 2 -6.512681060153770e-06 -6.512733741375853e-06 5.26812e-11 1.26851e-10 3 1.199581106393682e+00 1.199581106426850e+00 3.31675e-11 1.18132e-09 ----------------------------------------------------------------------------------------------------- 7 Au 1 4.380669357730973e-01 4.380669357671508e-01 5.94647e-12 8.27298e-10 2 -2.193803697679259e+00 -2.193803697691210e+00 1.19513e-11 2.39372e-10 3 -3.337200985394171e+00 -3.337200985293810e+00 1.00361e-10 2.47128e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 -1.772778522736361e+00 -1.772778522706947e+00 2.94147e-11 5.64368e-10 2 -1.116503454000578e+00 -1.116503454051490e+00 5.09124e-11 3.12566e-10 3 -1.383685009712006e+00 -1.383685009689409e+00 2.25975e-11 1.05247e-09 ----------------------------------------------------------------------------------------------------- 9 Au 1 8.555797464292251e-01 8.555797461377435e-01 2.91482e-10 1.35584e-09 2 -8.544154776836369e-04 -8.544154467151135e-04 3.09685e-11 4.36374e-10 3 9.903032399643619e-01 9.903032397859551e-01 1.78407e-10 8.95367e-10 ----------------------------------------------------------------------------------------------------- 10 Au 1 -4.477485292679347e-01 -4.477485291899000e-01 7.80347e-11 4.93277e-10 2 -8.916858592463086e-01 -8.916858592159629e-01 3.03457e-11 6.88717e-10 3 8.543515103448356e-01 8.543515103052698e-01 3.95658e-11 1.59750e-10 ----------------------------------------------------------------------------------------------------- 11 Au 1 4.563826895268576e-01 4.563826895972974e-01 7.04399e-11 8.67120e-10 2 -6.664192334282095e-01 -6.664192332744392e-01 1.53770e-10 1.00077e-09 3 -1.815367185659948e+00 -1.815367185662793e+00 2.84506e-12 7.63723e-10 ----------------------------------------------------------------------------------------------------- 12 Au 1 9.368848557074088e-01 9.368848557200512e-01 1.26424e-11 6.15065e-10 2 -5.352429421923087e-01 -5.352429421847484e-01 7.56029e-12 8.95546e-10 3 -4.789992801827430e-01 -4.789992800855706e-01 9.71724e-11 1.13698e-09 ----------------------------------------------------------------------------------------------------- 13 Au 1 -1.118263650586826e+00 -1.118263650665390e+00 7.85647e-11 4.82553e-10 2 -6.729009246373788e-01 -6.729009245437430e-01 9.36359e-11 3.33701e-10 3 -2.479611859767691e+00 -2.479611859660101e+00 1.07590e-10 3.53561e-10 ----------------------------------------------------------------------------------------------------- 14 Au 1 -8.819054592324123e-01 -8.819054589323662e-01 3.00046e-10 6.27019e-10 2 -7.474863585177782e-01 -7.474863585852819e-01 6.75037e-11 6.61539e-10 3 7.694049714619953e-01 7.694049710491286e-01 4.12867e-10 4.86393e-09 * ----------------------------------------------------------------------------------------------------- 15 Au 1 3.197646760596647e+00 3.197646760537908e+00 5.87388e-11 1.08413e-09 2 4.092709703856861e-01 4.092709703606816e-01 2.50045e-11 2.72938e-10 3 -1.834313286854541e-02 -1.834313280249739e-02 6.60480e-11 1.18941e-10 ----------------------------------------------------------------------------------------------------- 16 Au 1 4.794474101206861e-01 4.794474100717248e-01 4.89613e-11 6.93117e-11 2 1.701309731864173e+00 1.701309731884027e+00 1.98535e-11 8.32777e-10 3 1.089372925371282e-02 1.089372923480779e-02 1.89050e-11 5.56854e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 8.561787255047284e-01 8.561787253174931e-01 1.87235e-10 1.01895e-09 2 9.549567655696036e-01 9.549567655613532e-01 8.25040e-12 4.92936e-10 3 2.786881836550086e-01 2.786881836347615e-01 2.02471e-11 2.05312e-10 ----------------------------------------------------------------------------------------------------- 18 Au 1 -2.567522762377386e-01 -2.567522763562421e-01 1.18503e-10 9.98295e-10 2 3.655066936428961e-01 3.655066936733668e-01 3.04707e-11 2.26296e-10 3 4.407806817530294e-01 4.407806816874171e-01 6.56123e-11 1.59539e-09 ----------------------------------------------------------------------------------------------------- 19 Au 1 -2.311932938486295e-01 -2.311932938207887e-01 2.78408e-11 3.33502e-10 2 1.017709093237174e+00 1.017709093129909e+00 1.07266e-10 4.61576e-10 3 -6.110696432575928e-01 -6.110696432516720e-01 5.92082e-12 1.48346e-09 ----------------------------------------------------------------------------------------------------- 20 Au 1 1.277979735647243e+00 1.277979735591547e+00 5.56963e-11 4.19240e-10 2 -4.777250749999615e-01 -4.777250750022268e-01 2.26524e-12 4.31493e-10 3 -1.194464047619405e+00 -1.194464047616542e+00 2.86371e-12 4.42898e-10 ----------------------------------------------------------------------------------------------------- 21 Au 1 -1.089518364765562e+00 -1.089518364758050e+00 7.51221e-12 2.49615e-10 2 1.416849974367495e-01 1.416849974896127e-01 5.28632e-11 2.64377e-10 3 1.348365966240056e+00 1.348365966300545e+00 6.04896e-11 7.83995e-11 ----------------------------------------------------------------------------------------------------- 22 Au 1 1.093846439805730e+00 1.093846439813847e+00 8.11728e-12 4.81436e-10 2 2.165887328468921e+00 2.165887328481718e+00 1.27973e-11 2.52079e-10 3 3.317009389784106e+00 3.317009389819503e+00 3.53961e-11 2.39240e-10 ----------------------------------------------------------------------------------------------------- 23 Au 1 -1.159239796329442e+00 -1.159239796318958e+00 1.04836e-11 8.37974e-11 2 8.439689450009416e-01 8.439689449605381e-01 4.04035e-11 6.75427e-11 3 -1.038145534247274e+00 -1.038145534240896e+00 6.37779e-12 4.39882e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 2.122524927325477e-01 2.122524927504802e-01 1.79325e-11 5.12993e-10 2 -3.211615899589692e-01 -3.211615899196474e-01 3.93218e-11 3.12420e-10 3 -1.097477081176379e+00 -1.097477081211949e+00 3.55693e-11 2.57308e-10 ----------------------------------------------------------------------------------------------------- 25 Au 1 -1.285633823982946e+00 -1.285633823977964e+00 4.98201e-12 1.79651e-10 2 -2.113333725986833e-01 -2.113333726374006e-01 3.87173e-11 6.92533e-10 3 1.604148185115521e+00 1.604148185146144e+00 3.06231e-11 7.91236e-10 ----------------------------------------------------------------------------------------------------- 26 Au 1 -4.504448292578468e-01 -4.504448295044652e-01 2.46618e-10 8.62388e-09 * 2 1.886357055479995e-01 1.886357055864024e-01 3.84029e-11 7.58423e-10 3 5.574136424171784e-01 5.574136419222038e-01 4.94975e-10 5.27175e-09 * ----------------------------------------------------------------------------------------------------- 27 Au 1 9.268320903487054e-01 9.268320903659424e-01 1.72370e-11 3.41373e-10 2 -1.549906522147704e+00 -1.549906522044307e+00 1.03397e-10 2.71075e-09 * 3 -4.195118446751882e-01 -4.195118447615828e-01 8.63946e-11 1.02728e-09 ----------------------------------------------------------------------------------------------------- 28 Au 1 -3.972478583370775e-01 -3.972478583484554e-01 1.13779e-11 2.30466e-10 2 4.873011357493093e-01 4.873011356334739e-01 1.15835e-10 2.71314e-10 3 -7.394623660441985e-01 -7.394623660441957e-01 2.77556e-15 7.43620e-11 ----------------------------------------------------------------------------------------------------- 29 Au 1 -1.917911948987263e+00 -1.917911948942867e+00 4.43960e-11 3.25918e-10 2 -4.530230057519312e-02 -4.530230062455229e-02 4.93592e-11 2.13946e-10 3 1.290028907765826e+00 1.290028907727469e+00 3.83571e-11 2.17356e-09 ----------------------------------------------------------------------------------------------------- 30 Au 1 -5.420389370945700e-01 -5.420389370078535e-01 8.67164e-11 1.30310e-10 2 -2.880024255310148e-01 -2.880024255255549e-01 5.45997e-12 5.10998e-10 3 1.450976240722384e-01 1.450976240727893e-01 5.50865e-13 8.03639e-10 ----------------------------------------------------------------------------------------------------- 31 Au 1 2.536149196132234e-01 2.536149196113602e-01 1.86312e-12 2.42306e-09 2 -8.405499708975100e-02 -8.405499712699153e-02 3.72405e-11 3.45897e-10 3 5.915041116695332e-01 5.915041116142112e-01 5.53220e-11 3.62687e-10 ----------------------------------------------------------------------------------------------------- 32 Au 1 2.737121167886574e-01 2.737121167332193e-01 5.54380e-11 4.20615e-10 2 -5.240968373658175e-01 -5.240968370249002e-01 3.40917e-10 6.30525e-11 3 -6.039567608759068e-01 -6.039567607021065e-01 1.73800e-10 1.14306e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 8.08896e-06 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 = Pt | a0 = 3.9756744384765628 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.621362881506716e+00 1.621362881479990e+00 2.67262e-11 2.17593e-10 2 1.730883802189133e+00 1.730883802115550e+00 7.35823e-11 5.70908e-11 3 1.760108808678745e+00 1.760108808674323e+00 4.42268e-12 9.21683e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -1.363769185063563e+00 -1.363769185096073e+00 3.25100e-11 1.10208e-10 2 -1.314527831853923e+00 -1.314527831844660e+00 9.26303e-12 1.01818e-10 3 1.526375510867056e-01 1.526375512410022e-01 1.54297e-10 4.52312e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -3.580104546168698e+00 -3.580104546044164e+00 1.24534e-10 3.95736e-10 2 -2.640115865177972e+00 -2.640115865128145e+00 4.98268e-11 2.04067e-10 3 -5.786787669577216e-01 -5.786787665893737e-01 3.68348e-10 1.91587e-09 ----------------------------------------------------------------------------------------------------- 4 Pt 1 2.991330455399171e-01 2.991330455204214e-01 1.94957e-11 8.78238e-10 2 -8.399870310288470e-01 -8.399870310070009e-01 2.18461e-11 3.12544e-10 3 -1.279352786540579e-01 -1.279352786650928e-01 1.10349e-11 4.55386e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 6.956952218691143e-01 6.956952218851022e-01 1.59880e-11 4.22635e-10 2 1.108055562562147e+00 1.108055562562234e+00 8.70415e-14 8.91327e-10 3 6.483443402896637e-01 6.483443402656007e-01 2.40630e-11 1.84552e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.323333185047286e+00 -1.323333185057168e+00 9.88210e-12 1.18770e-10 2 -5.560790745251258e-01 -5.560790745801553e-01 5.50294e-11 1.65335e-09 3 1.822213525161811e+00 1.822213525145851e+00 1.59599e-11 3.16973e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.633994777773023e+00 -1.633994777729246e+00 4.37768e-11 1.52710e-09 2 1.615651009648702e+00 1.615651009266849e+00 3.81853e-10 2.79451e-09 * 3 -3.598051316433047e-01 -3.598051316724152e-01 2.91104e-11 7.15356e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 3.602917672889328e+00 3.602917672893726e+00 4.39782e-12 9.20732e-10 2 2.779689888305637e+00 2.779689888346570e+00 4.09330e-11 2.37637e-10 3 -8.330876001381081e-01 -8.330876001357190e-01 2.38909e-12 8.39045e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 4.331937505543499e-01 4.331937505745248e-01 2.01749e-11 4.74082e-10 2 -2.540120758720658e-01 -2.540120758484130e-01 2.36528e-11 6.22393e-11 3 5.183494127282772e-01 5.183494126535665e-01 7.47107e-11 1.27777e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 1.498338372255870e+00 1.498338372268248e+00 1.23779e-11 1.25884e-10 2 1.622186642654709e+00 1.622186642438904e+00 2.15805e-10 2.49929e-10 3 -2.836017434041674e+00 -2.836017434057124e+00 1.54499e-11 7.04035e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 1.537620813898909e+00 1.537620813905628e+00 6.71907e-12 2.79305e-10 2 -4.435469269361789e+00 -4.435469269431310e+00 6.95213e-11 1.99210e-10 3 1.960887649522650e+00 1.960887649552735e+00 3.00853e-11 4.06196e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -2.454519338783584e+00 -2.454519338742574e+00 4.10094e-11 3.00100e-10 2 7.623829960198709e-01 7.623829958914480e-01 1.28423e-10 2.91276e-10 3 1.152902102664239e+00 1.152902102607289e+00 5.69493e-11 1.62044e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 2.142220599619237e+00 2.142220599505278e+00 1.13960e-10 5.36048e-10 2 9.770759291309338e-01 9.770759291225620e-01 8.37175e-12 9.16743e-10 3 5.123448912301010e-01 5.123448912887140e-01 5.86130e-11 2.12683e-09 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.511012811102696e+00 -1.511012811117935e+00 1.52389e-11 2.82395e-10 2 -1.353324315488329e+00 -1.353324315482794e+00 5.53446e-12 7.71556e-11 3 1.509209254004265e+00 1.509209254055609e+00 5.13440e-11 1.38071e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -1.748991059841999e-02 -1.748991050083212e-02 9.75879e-11 1.18540e-10 2 1.126714712293706e+00 1.126714712296722e+00 3.01581e-12 1.55686e-10 3 -1.706410331485478e+00 -1.706410331507840e+00 2.23617e-11 4.91630e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.340226399543465e+00 1.340226399542089e+00 1.37579e-12 1.10561e-09 2 -8.156265138322835e-01 -8.156265135076098e-01 3.24674e-10 1.49585e-10 3 -4.686040001709320e-01 -4.686040002532109e-01 8.22790e-11 2.89520e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 2.022629883873555e+00 2.022629883976496e+00 1.02941e-10 9.91943e-10 2 2.309529600347393e+00 2.309529600389267e+00 4.18745e-11 7.74430e-10 3 -6.188530860107934e-02 -6.188530859974052e-02 1.33882e-12 1.98647e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -1.889216404873760e+00 -1.889216404877101e+00 3.34088e-12 1.00910e-09 2 4.026974556997140e-01 4.026974557321927e-01 3.24787e-11 7.09117e-10 3 1.263309790238191e+00 1.263309790274390e+00 3.61995e-11 7.15696e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -8.828902275031125e-02 -8.828902264754113e-02 1.02770e-10 2.00256e-10 2 1.793586341897175e+00 1.793586341876511e+00 2.06641e-11 1.96337e-10 3 -1.865239904143406e+00 -1.865239904042161e+00 1.01244e-10 8.01300e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.503360255875482e+00 1.503360255986683e+00 1.11201e-10 1.97455e-10 2 -4.658049234228964e-01 -4.658049234756417e-01 5.27453e-11 2.73833e-10 3 -1.544867360672288e+00 -1.544867360686075e+00 1.37863e-11 4.75155e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -1.459442275729928e-01 -1.459442275819676e-01 8.97479e-12 1.47407e-10 2 -7.618228649460684e-01 -7.618228646006933e-01 3.45375e-10 1.06012e-09 3 7.124529651139855e-01 7.124529650649322e-01 4.90533e-11 4.10345e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 5.785642993866482e-01 5.785642994440060e-01 5.73578e-11 1.68003e-09 2 -9.525268591434927e-01 -9.525268589932624e-01 1.50230e-10 6.27988e-10 3 6.819904508333018e-01 6.819904510521092e-01 2.18807e-10 2.75525e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.031804902714249e+00 -1.031804902570718e+00 1.43531e-10 1.35690e-09 2 1.060051717709789e+00 1.060051717649664e+00 6.01248e-11 2.05856e-10 3 -7.872631368107005e-01 -7.872631368457185e-01 3.50180e-11 2.83986e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 4.705615277372532e-01 4.705615276167021e-01 1.20551e-10 2.46639e-10 2 -6.818638179565324e-01 -6.818638179779013e-01 2.13689e-11 1.51514e-10 3 -3.784308720023707e-01 -3.784308719964439e-01 5.92676e-12 7.79293e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.271724040849804e+00 -1.271724041013976e+00 1.64172e-10 6.47800e-11 2 -1.293515577098687e-01 -1.293515577400340e-01 3.01653e-11 2.72405e-10 3 -1.096416240740011e+00 -1.096416240714247e+00 2.57643e-11 1.36104e-09 ----------------------------------------------------------------------------------------------------- 26 Pt 1 9.212424938436037e-02 9.212424933017131e-02 5.41891e-11 1.14934e-10 2 8.316408950001112e-01 8.316408949583586e-01 4.17526e-11 1.19764e-10 3 2.007331717179461e+00 2.007331717200597e+00 2.11364e-11 1.65443e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 1.002202018023485e+00 1.002202017983098e+00 4.03870e-11 4.28690e-10 2 8.392994805690639e-01 8.392994805755706e-01 6.50668e-12 2.93631e-10 3 1.456790429660087e+00 1.456790429688238e+00 2.81510e-11 4.38102e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 1.408241340637712e+00 1.408241340659334e+00 2.16220e-11 1.27274e-09 2 -2.010549943753403e+00 -2.010549943683704e+00 6.96989e-11 3.12550e-10 3 -1.624255641320043e+00 -1.624255641355664e+00 3.56215e-11 4.00683e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -9.415879436023279e-01 -9.415879435985675e-01 3.76044e-12 2.54602e-10 2 1.092011302102700e+00 1.092011302143761e+00 4.10609e-11 2.52375e-10 3 7.519467664434012e-01 7.519467664869531e-01 4.35519e-11 9.38801e-11 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -2.227689629233871e+00 -2.227689629448729e+00 2.14857e-10 2.68604e-09 * 2 -1.735021642277692e+00 -1.735021642435689e+00 1.57997e-10 1.41090e-09 3 4.349821365851508e-01 4.349821366333833e-01 4.82324e-11 1.55674e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -1.364993838495122e+00 -1.364993838493041e+00 2.08056e-12 1.97508e-10 2 5.914415316169905e-01 5.914415316425783e-01 2.55878e-11 2.85857e-10 3 -1.039090636923218e+00 -1.039090636929958e+00 6.74039e-12 1.28311e-09 ----------------------------------------------------------------------------------------------------- 32 Pt 1 5.970814320343041e-01 5.970814320061008e-01 2.82033e-11 5.67201e-10 2 -1.696815281397486e+00 -1.696815281472182e+00 7.46965e-11 1.57308e-09 3 -2.037814147115642e+00 -2.037814147126632e+00 1.09894e-11 2.72812e-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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 5.57967e-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. MIXED STRUCTURE -- Species = Au Pt | a0 = 4.084219688480665 | (Configuration in file "config-AuPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 2.227645639878058e+00 2.227645639815223e+00 6.28351e-11 1.26423e-10 2 1.741249404599867e+00 1.741249404593649e+00 6.21858e-12 8.32816e-11 3 1.085495070987336e+00 1.085495071000038e+00 1.27018e-11 3.07601e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -7.400075483612354e-01 -7.400075483555514e-01 5.68401e-12 1.18646e-10 2 -8.099024373613981e-01 -8.099024373630231e-01 1.62503e-12 2.76993e-10 3 1.902367361156601e+00 1.902367361167689e+00 1.10878e-11 3.83155e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -5.642368477345029e-01 -5.642368476731837e-01 6.13192e-11 3.63666e-10 2 9.226855403038824e-01 9.226855402711477e-01 3.27347e-11 1.64600e-10 3 -4.895491777636136e-01 -4.895491777727947e-01 9.18110e-12 9.72761e-10 ----------------------------------------------------------------------------------------------------- 4 Au 1 -9.226807954925053e-01 -9.226807955526311e-01 6.01258e-11 2.41548e-10 2 -1.581030663434145e+00 -1.581030663345445e+00 8.86997e-11 3.56467e-10 3 -6.873859426214882e-01 -6.873859425694506e-01 5.20376e-11 3.51667e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -7.933736662185165e-01 -7.933736664610622e-01 2.42546e-10 9.69658e-11 2 1.416442482843171e+00 1.416442482984400e+00 1.41229e-10 4.82705e-10 3 3.797364219186158e-01 3.797364218062159e-01 1.12400e-10 1.34493e-10 ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.004128439314181e+00 -1.004128439195757e+00 1.18424e-10 2.90085e-10 2 -6.667821348801785e-02 -6.667821343778860e-02 5.02293e-11 6.68298e-11 3 1.439917031049758e+00 1.439917031003773e+00 4.59850e-11 2.29907e-11 ----------------------------------------------------------------------------------------------------- 7 Au 1 -3.503149855906246e-01 -3.503149854929250e-01 9.76996e-11 1.58983e-10 2 9.279812389288098e-01 9.279812389003708e-01 2.84390e-11 3.56416e-10 3 5.687947153022180e-01 5.687947154409730e-01 1.38755e-10 3.45587e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 6.971606669453079e-01 6.971606669345017e-01 1.08061e-11 9.96775e-11 2 2.930609193637526e-01 2.930609194104272e-01 4.66746e-11 1.06664e-09 3 -1.625331202416923e-01 -1.625331202847602e-01 4.30680e-11 5.99809e-10 ----------------------------------------------------------------------------------------------------- 9 Au 1 1.372573501310475e+00 1.372573501254051e+00 5.64246e-11 9.34355e-11 2 2.227227962195744e-01 2.227227961853699e-01 3.42045e-11 2.33585e-10 3 8.516867317812100e-01 8.516867318248511e-01 4.36411e-11 1.05475e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -2.624305188137582e-01 -2.624305188901068e-01 7.63486e-11 3.57541e-10 2 -2.847430343642038e-03 -2.847430416616306e-03 7.29743e-11 3.44288e-10 3 1.093759676166967e+00 1.093759676359726e+00 1.92759e-10 2.74613e-10 ----------------------------------------------------------------------------------------------------- 11 Au 1 4.662555002769190e+00 4.662555002255381e+00 5.13809e-10 1.13419e-09 2 -2.994896147953566e+00 -2.994896147923364e+00 3.02025e-11 1.13660e-10 3 -1.443031446943201e-01 -1.443031447202912e-01 2.59712e-11 3.45351e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -3.170294667391211e+00 -3.170294667238140e+00 1.53071e-10 5.09792e-10 2 2.705129178619519e+00 2.705129178593837e+00 2.56817e-11 8.77642e-10 3 -2.731708914917491e-01 -2.731708914791878e-01 1.25613e-11 9.44450e-11 ----------------------------------------------------------------------------------------------------- 13 Au 1 1.265965920462682e+00 1.265965920335693e+00 1.26990e-10 6.34477e-11 2 -1.130580675102550e+00 -1.130580674976473e+00 1.26077e-10 6.91687e-10 3 -5.439700865967203e-01 -5.439700865900432e-01 6.67710e-12 1.53299e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.616469861502421e+00 -1.616469861494912e+00 7.50910e-12 1.27459e-09 2 -1.764556193357526e+00 -1.764556193401820e+00 4.42939e-11 5.22660e-10 3 2.331978280749015e+00 2.331978280896676e+00 1.47661e-10 4.55746e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -2.012808934465312e+00 -2.012808934381009e+00 8.43032e-11 6.04409e-10 2 8.864719283071677e-01 8.864719283466287e-01 3.94610e-11 1.76104e-10 3 -1.513944496031031e-01 -1.513944495931762e-01 9.92681e-12 1.49358e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 8.695623602637339e-01 8.695623601795102e-01 8.42237e-11 8.47205e-10 2 -6.525689870474485e-01 -6.525689872673337e-01 2.19885e-10 2.82209e-10 3 3.209947944423970e-02 3.209947946380624e-02 1.95665e-11 3.75213e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 4.782876038549634e-01 4.782876038572863e-01 2.32292e-12 1.06947e-09 2 5.973937864600370e-01 5.973937864394389e-01 2.05982e-11 2.85729e-10 3 -1.176353695333522e+00 -1.176353695331064e+00 2.45803e-12 8.55728e-10 ----------------------------------------------------------------------------------------------------- 18 Au 1 8.055191496370857e-01 8.055191496774214e-01 4.03357e-11 3.79601e-10 2 -1.753459074812236e+00 -1.753459074998219e+00 1.85983e-10 1.85583e-10 3 -2.502622869668826e+00 -2.502622869553685e+00 1.15140e-10 3.17982e-10 ----------------------------------------------------------------------------------------------------- 19 Au 1 8.658403254303662e-01 8.658403255228954e-01 9.25292e-11 3.06779e-10 2 -3.615315449390229e-01 -3.615315449102427e-01 2.87802e-11 3.88648e-10 3 5.720581251413014e-01 5.720581252433674e-01 1.02066e-10 6.74116e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 -9.740896431805505e-01 -9.740896432346501e-01 5.40996e-11 4.65108e-10 2 -8.032508005589782e-02 -8.032508010190496e-02 4.60071e-11 3.69152e-10 3 -1.267359213446269e-01 -1.267359214223792e-01 7.77522e-11 1.96519e-09 * ----------------------------------------------------------------------------------------------------- 21 Au 1 4.907587945656785e-01 4.907587945678906e-01 2.21206e-12 2.34359e-10 2 8.268691929203472e-01 8.268691929493351e-01 2.89879e-11 3.14703e-10 3 -1.151001630343635e-01 -1.151001631360192e-01 1.01656e-10 3.03980e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -2.276378110470142e+00 -2.276378110521406e+00 5.12648e-11 8.75060e-10 2 -4.470504621671114e-01 -4.470504620828613e-01 8.42501e-11 6.22515e-10 3 1.024644606943699e+00 1.024644606990258e+00 4.65590e-11 1.26043e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -9.808356677005653e-01 -9.808356676873247e-01 1.32406e-11 4.23065e-10 2 2.301921245185373e+00 2.301921245146507e+00 3.88662e-11 1.02687e-11 3 -2.038364839319740e+00 -2.038364839277429e+00 4.23110e-11 7.31967e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 -6.337444515285442e-01 -6.337444515261726e-01 2.37155e-12 1.64662e-09 2 -1.259396059637266e+00 -1.259396059666086e+00 2.88205e-11 1.91016e-10 3 -8.486127852559034e-01 -8.486127851601256e-01 9.57778e-11 4.98228e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.833057956492384e+00 -1.833057956574267e+00 8.18834e-11 5.99504e-10 2 -1.302425094000087e+00 -1.302425093997248e+00 2.83840e-12 2.58426e-10 3 2.929865757373117e-01 2.929865756938540e-01 4.34577e-11 1.02366e-09 ----------------------------------------------------------------------------------------------------- 26 Au 1 2.869026564783132e+00 2.869026564745406e+00 3.77263e-11 7.25787e-10 2 2.254258914665617e+00 2.254258914657525e+00 8.09131e-12 1.22391e-10 3 -1.179373205073195e+00 -1.179373205134001e+00 6.08060e-11 2.84355e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 1.234723162965048e+00 1.234723162993157e+00 2.81088e-11 2.06819e-10 2 2.293782194198040e+00 2.293782194278783e+00 8.07430e-11 8.21635e-10 3 2.214390805852624e+00 2.214390806032237e+00 1.79613e-10 1.51271e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -1.787103410763700e-01 -1.787103411039055e-01 2.75354e-11 9.56171e-11 2 -1.437770853592834e+00 -1.437770853541311e+00 5.15228e-11 1.25167e-10 3 -3.112242966372371e-01 -3.112242967070586e-01 6.98215e-11 1.19472e-09 ----------------------------------------------------------------------------------------------------- 29 Pt 1 1.196769421650161e+00 1.196769421633763e+00 1.63982e-11 6.39162e-11 2 5.274170020434789e-01 5.274170021002279e-01 5.67490e-11 3.89351e-10 3 3.658740200411829e-01 3.658740200525478e-01 1.13649e-11 1.11911e-09 ----------------------------------------------------------------------------------------------------- 30 Au 1 -1.326014070103676e+00 -1.326014070229575e+00 1.25899e-10 2.20777e-10 2 -1.581272539612141e+00 -1.581272539587081e+00 2.50597e-11 2.10629e-10 3 -8.661738755055789e-01 -8.661738753585234e-01 1.47055e-10 2.03411e-10 ----------------------------------------------------------------------------------------------------- 31 Au 1 5.443299167886531e-01 5.443299167201426e-01 6.85104e-11 2.93952e-10 2 7.986491508804510e-01 7.986491509796040e-01 9.91530e-11 2.05495e-10 3 -1.623981956215729e+00 -1.623981956185403e+00 3.03255e-11 9.38423e-11 ----------------------------------------------------------------------------------------------------- 32 Au 1 5.885847413196246e-02 5.885847419906105e-02 6.70986e-11 7.75329e-10 2 -1.489743518634197e+00 -1.489743518613057e+00 2.11406e-11 3.84271e-10 3 -9.149384818706717e-01 -9.149384818238923e-01 4.67795e-11 9.08126e-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 = 10, direction = 2: |F_model - F_numer| error = ----------------------- = 2.56281e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.08896e-06 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: C Comment: The letter grade C was assigned because the normalized error in the computation was 8.08896e-06 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.