!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MendelevFangYe_2015_AlSm__MO_338600200739_000 Supported species : Al Sm 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 = Al | a0 = 4.040925979614258 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 2.516434886037311e-01 2.516434884830412e-01 1.20690e-10 6.87199e-11 2 7.072530020067784e-02 7.072530012889885e-02 7.17790e-11 2.24876e-11 3 -1.055776391409557e-01 -1.055776391193997e-01 2.15560e-11 2.54626e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.002558337796043e-01 -3.002558336369582e-01 1.42646e-10 2.60317e-10 2 6.164303708845011e-01 6.164303709558916e-01 7.13904e-11 2.29381e-10 3 5.562880226649121e-01 5.562880227229703e-01 5.80582e-11 6.60058e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.027220062864413e-01 2.027220062305832e-01 5.58581e-11 1.23910e-10 2 5.700587158318722e-01 5.700587157685491e-01 6.33231e-11 1.05103e-09 3 6.902250455504683e-01 6.902250456671142e-01 1.16646e-10 1.22188e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 6.436156674155944e-01 6.436156674177120e-01 2.11764e-12 3.13871e-10 2 2.372825055852612e-01 2.372825053511166e-01 2.34145e-10 3.39078e-10 3 5.935187680426686e-01 5.935187680468100e-01 4.14146e-12 1.34827e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.527320358349449e-01 3.527320357163338e-01 1.18611e-10 7.85451e-11 2 2.216645727685759e-01 2.216645727347245e-01 3.38514e-11 2.25099e-09 * 3 2.921280516573521e-01 2.921280515773568e-01 7.99953e-11 8.94360e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -6.268235752599264e-01 -6.268235752976183e-01 3.76920e-11 1.29123e-10 2 3.668911137818337e-01 3.668911137406147e-01 4.12190e-11 3.08238e-10 3 5.574160833291070e-01 5.574160833006524e-01 2.84546e-11 1.88627e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.088672272481527e-01 2.088672272564095e-01 8.25681e-12 8.74993e-11 2 -1.354350692944395e+00 -1.354350692969819e+00 2.54243e-11 1.49619e-10 3 -1.640003471577935e+00 -1.640003471576787e+00 1.14753e-12 6.38654e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.310125052317746e+00 -1.310125052337940e+00 2.01943e-11 1.31165e-10 2 -9.315750660532245e-01 -9.315750658908626e-01 1.62362e-10 1.30711e-10 3 -2.598007490668431e-01 -2.598007491322257e-01 6.53826e-11 1.02174e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.983546982980605e-02 4.983546963316802e-02 1.96638e-10 2.87522e-10 2 -1.435843294007912e+00 -1.435843293901491e+00 1.06421e-10 1.98586e-10 3 -1.138937391702466e+00 -1.138937391695964e+00 6.50235e-12 2.22222e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -6.517789307487851e-01 -6.517789306812345e-01 6.75506e-11 2.66277e-10 2 7.979222104009147e-01 7.979222104174774e-01 1.65626e-11 2.49634e-10 3 -1.021676326896696e+00 -1.021676326938862e+00 4.21658e-11 3.36216e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.338906403157900e-01 -1.338906402861567e-01 2.96333e-11 8.78820e-11 2 -1.386329012538659e+00 -1.386329012492748e+00 4.59106e-11 6.26226e-10 3 9.958264401747075e-01 9.958264402730845e-01 9.83771e-11 3.15808e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 1.648781045575454e-01 1.648781045789589e-01 2.14135e-11 2.57621e-10 2 1.331084125384064e+00 1.331084125363536e+00 2.05276e-11 7.91456e-11 3 9.757757072171529e-01 9.757757071933343e-01 2.38186e-11 8.19530e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -7.180888936214844e-01 -7.180888936432434e-01 2.17589e-11 2.24822e-10 2 -1.572018723212770e+00 -1.572018723296389e+00 8.36191e-11 3.48431e-10 3 -2.044923295426820e+00 -2.044923296094802e+00 6.67983e-10 3.74861e-09 * ----------------------------------------------------------------------------------------------------- 14 Al 1 1.010639471088317e-01 1.010639471107227e-01 1.89096e-12 1.63042e-10 2 4.732253211935651e-01 4.732253212078059e-01 1.42408e-11 3.60385e-10 3 -1.012298704777922e-01 -1.012298704728084e-01 4.98372e-12 1.01068e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.923383224689011e+00 1.923383224694000e+00 4.98890e-12 2.36209e-09 * 2 -4.962945285430323e-01 -4.962945280677703e-01 4.75262e-10 1.69902e-10 3 1.200986196884887e+00 1.200986196886971e+00 2.08389e-12 1.38263e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 7.311053909792815e-01 7.311053910690072e-01 8.97257e-11 9.85408e-11 2 1.495961189967101e+00 1.495961189953016e+00 1.40856e-11 6.02098e-10 3 9.854260733024205e-01 9.854260732816822e-01 2.07383e-11 3.40834e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 3.790184836723129e-01 3.790184836622451e-01 1.00679e-11 9.74164e-11 2 2.942505360860288e-01 2.942505361059696e-01 1.99408e-11 2.76966e-10 3 -3.278208910320707e-01 -3.278208911848519e-01 1.52781e-10 3.00206e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 5.062764410794651e-01 5.062764411201286e-01 4.06635e-11 3.26168e-09 * 2 4.121255818490930e-01 4.121255818731765e-01 2.40835e-11 6.04808e-10 3 -6.951637239240286e-01 -6.951637238404978e-01 8.35307e-11 1.48710e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 3.230224785574294e-01 3.230224785552748e-01 2.15467e-12 1.16188e-10 2 2.934234904525904e-01 2.934234904544227e-01 1.83231e-12 1.71968e-09 * 3 -4.299813839511946e-01 -4.299813838016839e-01 1.49511e-10 2.28802e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 3.563196402582336e-01 3.563196402303350e-01 2.78986e-11 4.63613e-11 2 4.599314180510923e-01 4.599314181021905e-01 5.10981e-11 4.00324e-11 3 -3.220753963724924e-01 -3.220753963718888e-01 6.03573e-13 5.73186e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.030500235844769e+00 -1.030500235900028e+00 5.52587e-11 4.89938e-10 2 2.727333714138190e-01 2.727333714525096e-01 3.86906e-11 6.17371e-10 3 4.182443661757378e-01 4.182443661209567e-01 5.47812e-11 7.11558e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.283969854129137e-01 1.283969854159896e-01 3.07590e-12 9.71825e-10 2 1.756417935057615e+00 1.756417935123935e+00 6.63198e-11 3.28756e-09 * 3 1.522861094849783e+00 1.522861094881321e+00 3.15377e-11 2.16036e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -4.438679823680314e-01 -4.438679822393282e-01 1.28703e-10 2.15600e-09 * 2 3.880477631017786e-01 3.880477629702334e-01 1.31545e-10 1.73180e-10 3 -3.460709040574390e-01 -3.460709042035281e-01 1.46089e-10 3.43845e-09 * ----------------------------------------------------------------------------------------------------- 24 Al 1 -8.165924742316708e-02 -8.165924715851496e-02 2.64652e-10 3.27434e-09 * 2 2.061879612841483e-01 2.061879613378727e-01 5.37244e-11 5.08464e-11 3 -6.555019994450023e-01 -6.555019993164285e-01 1.28574e-10 3.40499e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -4.192700515817154e-01 -4.192700518022264e-01 2.20511e-10 1.42391e-10 2 -8.553573641882997e-01 -8.553573641146265e-01 7.36732e-11 1.07131e-10 3 3.742386082826469e-01 3.742386082575510e-01 2.50959e-11 1.53476e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -7.145932229823846e-01 -7.145932230097699e-01 2.73853e-11 1.67117e-10 2 1.063153065120302e+00 1.063153065237235e+00 1.16933e-10 4.70972e-10 3 -1.388097735986276e+00 -1.388097736026139e+00 3.98628e-11 7.36624e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 8.083992172678039e-01 8.083992172233981e-01 4.44058e-11 2.39485e-10 2 -2.650199292807625e+00 -2.650199292957833e+00 1.50208e-10 7.39427e-10 3 7.925120944887691e-01 7.925120943352887e-01 1.53480e-10 5.40504e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -7.334950037232729e-01 -7.334950037427014e-01 1.94285e-11 5.28822e-08 * 2 6.850054747354491e-01 6.850054746517481e-01 8.37010e-11 5.08062e-08 * 3 -2.354749848740200e-01 -2.354749849288581e-01 5.48381e-11 4.53478e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -3.206188917120553e-01 -3.206188916287533e-01 8.33020e-11 4.78664e-10 2 -9.109357742069326e-01 -9.109357740878541e-01 1.19079e-10 3.10084e-10 3 5.995240829674300e-01 5.995240829655932e-01 1.83675e-12 1.02871e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -4.235539196241658e-01 -4.235539196566817e-01 3.25158e-11 1.14021e-10 2 1.155265048960371e-02 1.155265048926292e-02 3.40797e-13 3.24020e-09 * 3 -4.318185590413359e-01 -4.318185590843704e-01 4.30345e-11 6.27299e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.570489797696520e-01 1.570489798960106e-01 1.26359e-10 2.55912e-10 2 -9.032474022788571e-01 -9.032474022342908e-01 4.45664e-11 2.34321e-10 3 4.686050442854614e-02 4.686050428120989e-02 1.47336e-10 3.75434e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 6.201926927317474e-01 6.201926928537217e-01 1.21974e-10 1.62036e-10 2 4.720764771418201e-01 4.720764771792053e-01 3.73852e-11 1.07894e-10 3 5.423231829567776e-01 5.423231830538430e-01 9.70654e-11 1.16398e-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 = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 3.94574e-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 = Sm | a0 = 5.258669853210449 | (Configuration in file "config-Sm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sm 1 9.378159376069135e-02 9.378159356963124e-02 1.91060e-10 3.35485e-10 2 8.976551408001313e-02 8.976551411094401e-02 3.09309e-11 7.69285e-10 3 -9.980211898512337e-02 -9.980211895812713e-02 2.69962e-11 9.56514e-10 ----------------------------------------------------------------------------------------------------- 2 Sm 1 -5.321063624587051e-01 -5.321063623210526e-01 1.37653e-10 8.35639e-10 2 2.863450476811776e-01 2.863450476420635e-01 3.91141e-11 1.13032e-09 3 1.292258187992103e-01 1.292258188553756e-01 5.61653e-11 7.29494e-11 ----------------------------------------------------------------------------------------------------- 3 Sm 1 1.372293387658168e-01 1.372293388218026e-01 5.59858e-11 7.16609e-11 2 4.696344295798587e-01 4.696344295588068e-01 2.10519e-11 4.18585e-10 3 2.913096295254244e-01 2.913096295129384e-01 1.24861e-11 7.06202e-10 ----------------------------------------------------------------------------------------------------- 4 Sm 1 4.059156379536035e-01 4.059156379199273e-01 3.36762e-11 1.25359e-09 2 -4.989500363809578e-01 -4.989500363642695e-01 1.66883e-11 9.20728e-10 3 2.463048541249828e-01 2.463048541644793e-01 3.94965e-11 3.12195e-10 ----------------------------------------------------------------------------------------------------- 5 Sm 1 -4.231294307064006e-01 -4.231294308581471e-01 1.51747e-10 2.78988e-10 2 1.963128315043814e-01 1.963128315515084e-01 4.71270e-11 8.48613e-10 3 5.524047297258273e-01 5.524047298352096e-01 1.09382e-10 1.81940e-10 ----------------------------------------------------------------------------------------------------- 6 Sm 1 -9.181626611576837e-02 -9.181626593408330e-02 1.81685e-10 1.68315e-09 2 1.241115930662263e-01 1.241115930411919e-01 2.50344e-11 1.16553e-09 3 -3.864255864682838e-01 -3.864255864914129e-01 2.31291e-11 4.11356e-10 ----------------------------------------------------------------------------------------------------- 7 Sm 1 -1.204787041607092e-01 -1.204787041213707e-01 3.93385e-11 7.57279e-10 2 1.236359794507972e-01 1.236359794957966e-01 4.49994e-11 6.65017e-11 3 2.532917396359026e-01 2.532917394065332e-01 2.29369e-10 5.91214e-10 ----------------------------------------------------------------------------------------------------- 8 Sm 1 -5.123525854256260e-01 -5.123525857376171e-01 3.11991e-10 1.07326e-09 2 4.484863787325921e-01 4.484863787236194e-01 8.97271e-12 2.73588e-10 3 -8.614802840670993e-01 -8.614802843081435e-01 2.41044e-10 2.42661e-09 ----------------------------------------------------------------------------------------------------- 9 Sm 1 3.033876123887154e-01 3.033876123056132e-01 8.31022e-11 1.55262e-09 2 -3.135066938241658e-01 -3.135066937220692e-01 1.02097e-10 3.34319e-10 3 3.021284420174439e-01 3.021284420832832e-01 6.58393e-11 3.42442e-10 ----------------------------------------------------------------------------------------------------- 10 Sm 1 6.451604970167324e-01 6.451604969501833e-01 6.65491e-11 1.03516e-09 2 -3.270889098133857e-01 -3.270889097680784e-01 4.53073e-11 4.48246e-10 3 1.495701762529267e-01 1.495701766388882e-01 3.85962e-10 1.16277e-09 ----------------------------------------------------------------------------------------------------- 11 Sm 1 6.031862778608759e-01 6.031862778710599e-01 1.01841e-11 6.86826e-10 2 2.294984107786215e-01 2.294984106615779e-01 1.17044e-10 5.88516e-10 3 4.481844565424262e-01 4.481844563300794e-01 2.12347e-10 1.13242e-09 ----------------------------------------------------------------------------------------------------- 12 Sm 1 2.375551575072780e-01 2.375551574540643e-01 5.32136e-11 8.66047e-10 2 -2.490201342560039e-01 -2.490201342795933e-01 2.35894e-11 4.17831e-10 3 6.188128426659577e-01 6.188128428374307e-01 1.71473e-10 2.64326e-10 ----------------------------------------------------------------------------------------------------- 13 Sm 1 -7.719740383807730e-02 -7.719740411109856e-02 2.73021e-10 1.48217e-09 2 8.084551972149599e-02 8.084552000141021e-02 2.79914e-10 1.05266e-09 3 -3.182774544771335e-01 -3.182774544638554e-01 1.32782e-11 2.64777e-10 ----------------------------------------------------------------------------------------------------- 14 Sm 1 -2.509264223227710e-01 -2.509264223092727e-01 1.34983e-11 2.77472e-10 2 -4.050139179922553e-01 -4.050139178626944e-01 1.29561e-10 2.68911e-10 3 3.452294045789429e-01 3.452294045531270e-01 2.58158e-11 9.18189e-10 ----------------------------------------------------------------------------------------------------- 15 Sm 1 1.022902712272127e+00 1.022902712255394e+00 1.67331e-11 8.34988e-11 2 4.546840893018703e-01 4.546840891537643e-01 1.48106e-10 1.46609e-09 3 4.302794290777016e-01 4.302794293168721e-01 2.39171e-10 2.39510e-10 ----------------------------------------------------------------------------------------------------- 16 Sm 1 -9.810528384853139e-01 -9.810528385668269e-01 8.15130e-11 4.65883e-10 2 3.623197954435866e-01 3.623197952984670e-01 1.45120e-10 6.59757e-10 3 3.293615270598691e-01 3.293615270400010e-01 1.98681e-11 1.88485e-09 ----------------------------------------------------------------------------------------------------- 17 Sm 1 3.935088077356897e-01 3.935088078413038e-01 1.05614e-10 5.00347e-10 2 4.405990727851847e-01 4.405990726983778e-01 8.68068e-11 8.50287e-10 3 -1.860089501152605e-01 -1.860089500803887e-01 3.48718e-11 1.21180e-09 ----------------------------------------------------------------------------------------------------- 18 Sm 1 -2.215664737882671e-01 -2.215664737783394e-01 9.92773e-12 1.43604e-09 2 -3.112771054078178e-01 -3.112771054357508e-01 2.79329e-11 9.40333e-10 3 -7.617129404181360e-01 -7.617129402415711e-01 1.76565e-10 1.11829e-10 ----------------------------------------------------------------------------------------------------- 19 Sm 1 -4.994382848984389e-01 -4.994382849923792e-01 9.39403e-11 4.29106e-10 2 -2.660309364277925e-01 -2.660309366596318e-01 2.31839e-10 7.09336e-10 3 -1.799518259984296e-01 -1.799518259971082e-01 1.32133e-12 3.74622e-10 ----------------------------------------------------------------------------------------------------- 20 Sm 1 3.174691096260248e-01 3.174691098444971e-01 2.18472e-10 6.37079e-10 2 2.283973125126463e-01 2.283973124167427e-01 9.59036e-11 3.10141e-10 3 -2.406726677740692e-01 -2.406726677867189e-01 1.26496e-11 5.19831e-10 ----------------------------------------------------------------------------------------------------- 21 Sm 1 -5.852792724090766e-01 -5.852792725612962e-01 1.52220e-10 9.99588e-10 2 -1.204894237994591e+00 -1.204894237961572e+00 3.30194e-11 7.90148e-10 3 5.884939153493143e-01 5.884939159388253e-01 5.89511e-10 8.67247e-10 ----------------------------------------------------------------------------------------------------- 22 Sm 1 1.340459844682017e+00 1.340459844768184e+00 8.61671e-11 1.61888e-09 2 -4.607415224184668e-01 -4.607415224535412e-01 3.50744e-11 2.63575e-10 3 -5.344633253750961e-01 -5.344633252471308e-01 1.27965e-10 8.37085e-10 ----------------------------------------------------------------------------------------------------- 23 Sm 1 -6.118379902929983e-01 -6.118379902794485e-01 1.35498e-11 2.54308e-10 2 3.868362475134361e-01 3.868362474915988e-01 2.18374e-11 2.67669e-10 3 -3.817826851770100e-01 -3.817826852907453e-01 1.13735e-10 6.19906e-10 ----------------------------------------------------------------------------------------------------- 24 Sm 1 5.313445903597537e-01 5.313445902573373e-01 1.02416e-10 6.03396e-10 2 9.073251232672321e-01 9.073251232745302e-01 7.29805e-12 8.57771e-10 3 5.588343485991990e-01 5.588343486007714e-01 1.57241e-12 2.79169e-09 ----------------------------------------------------------------------------------------------------- 25 Sm 1 4.381475364217849e-01 4.381475363732648e-01 4.85201e-11 4.10772e-10 2 -3.574274377366412e-02 -3.574274369455603e-02 7.91081e-11 1.14026e-09 3 1.192707272606792e-01 1.192707273537246e-01 9.30453e-11 8.15472e-10 ----------------------------------------------------------------------------------------------------- 26 Sm 1 -4.780209780534901e-01 -4.780209779326622e-01 1.20828e-10 9.89235e-10 2 -5.469889961579588e-01 -5.469889961368927e-01 2.10661e-11 2.59190e-10 3 -1.726602838013599e+00 -1.726602837914657e+00 9.89420e-11 5.63007e-10 ----------------------------------------------------------------------------------------------------- 27 Sm 1 -5.329823427759610e-01 -5.329823428234159e-01 4.74549e-11 1.42683e-10 2 -3.893723490071013e-01 -3.893723489552676e-01 5.18338e-11 3.62498e-10 3 -8.732257783993813e-02 -8.732257784807508e-02 8.13695e-12 6.40846e-10 ----------------------------------------------------------------------------------------------------- 28 Sm 1 1.575493205545273e-01 1.575493205825018e-01 2.79745e-11 2.48890e-10 2 -2.316676427706223e-01 -2.316676427609276e-01 9.69475e-12 8.01148e-10 3 1.094736316293681e-01 1.094736315965788e-01 3.27893e-11 4.90203e-10 ----------------------------------------------------------------------------------------------------- 29 Sm 1 -9.225794100953583e-01 -9.225794100951217e-01 2.36589e-13 1.98869e-09 2 6.302105427509657e-01 6.302105427595647e-01 8.59901e-12 2.43679e-10 3 1.730079611033075e-02 1.730079611821503e-02 7.88428e-12 1.66946e-09 ----------------------------------------------------------------------------------------------------- 30 Sm 1 -4.609673966849289e-01 -4.609673965411800e-01 1.43749e-10 1.70854e-10 2 -4.170396534576208e-01 -4.170396533409429e-01 1.16678e-10 3.54051e-10 3 -2.378724779725751e-01 -2.378724778784466e-01 9.41285e-11 2.41665e-10 ----------------------------------------------------------------------------------------------------- 31 Sm 1 -3.615507502970751e-01 -3.615507503176438e-01 2.05688e-11 4.67477e-10 2 1.212307291608029e-01 1.212307291654354e-01 4.63253e-12 7.63886e-10 3 2.157847828057866e-01 2.157847826075809e-01 1.98206e-10 3.93276e-11 ----------------------------------------------------------------------------------------------------- 32 Sm 1 1.035684875903328e+00 1.035684875853980e+00 4.93479e-11 1.46859e-09 2 7.709626235151570e-02 7.709626237029728e-02 1.87816e-11 2.15404e-08 * 3 2.971144809204596e-01 2.971144809245163e-01 4.05670e-12 9.41751e-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 = 13, direction = 1: |F_model - F_numer| error = ----------------------- = 3.53666e-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 = Al Sm | a0 = 4.698625902955245 | (Configuration in file "config-AlSm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sm 1 -1.322119038326676e-01 -1.322119039310465e-01 9.83789e-11 2.05876e-10 2 -1.170208337470277e-01 -1.170208337678673e-01 2.08396e-11 7.07370e-10 3 1.882472034269638e-01 1.882472034843005e-01 5.73367e-11 3.64016e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 5.569419085565721e-01 5.569419085979599e-01 4.13878e-11 1.57616e-09 2 5.880245002220394e-01 5.880245002220076e-01 3.18634e-14 3.01237e-10 3 6.495301757296286e-01 6.495301757906682e-01 6.10396e-11 9.56845e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 5.349866658487410e-01 5.349866658654684e-01 1.67274e-11 1.40227e-10 2 3.810966883709468e-01 3.810966885138816e-01 1.42935e-10 5.44501e-11 3 4.480012962510644e-01 4.480012962265992e-01 2.44652e-11 9.77189e-11 ----------------------------------------------------------------------------------------------------- 4 Sm 1 -8.055397833637137e-01 -8.055397833555712e-01 8.14249e-12 4.02702e-10 2 -4.036081965476189e-02 -4.036081965244383e-02 2.31806e-12 1.44774e-09 3 -9.747755324212084e-01 -9.747755325759135e-01 1.54705e-10 1.29047e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 -2.468541907242461e-01 -2.468541907360456e-01 1.17995e-11 1.04609e-10 2 5.706121575441520e-02 5.706121577053928e-02 1.61241e-11 8.36220e-11 3 5.886301867240084e-02 5.886301866832009e-02 4.08075e-12 1.25931e-10 ----------------------------------------------------------------------------------------------------- 6 Sm 1 3.990990309728806e-01 3.990990306229396e-01 3.49941e-10 8.22204e-10 2 -5.337268343970593e-01 -5.337268344339767e-01 3.69175e-11 6.17938e-10 3 6.026102746561515e-01 6.026102745476075e-01 1.08544e-10 8.41018e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -6.329588053836902e-01 -6.329588054120199e-01 2.83297e-11 3.90261e-10 2 8.425766575955205e-01 8.425766576299751e-01 3.44547e-11 2.52107e-10 3 2.107579786912117e-01 2.107579786912966e-01 8.48488e-14 9.49723e-11 ----------------------------------------------------------------------------------------------------- 8 Sm 1 -5.581169131428042e-01 -5.581169127118999e-01 4.30904e-10 8.26295e-10 2 5.765161417584684e-01 5.765161418458563e-01 8.73879e-11 2.13978e-09 3 6.357992715235223e-01 6.357992711703482e-01 3.53174e-10 2.24477e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 6.894889216806820e-01 6.894889217106719e-01 2.99899e-11 1.21289e-10 2 -3.288956667511422e-01 -3.288956667701714e-01 1.90292e-11 7.23122e-11 3 5.309409483598898e-01 5.309409483238451e-01 3.60447e-11 4.23852e-11 ----------------------------------------------------------------------------------------------------- 10 Sm 1 -1.005669684551467e+00 -1.005669684545576e+00 5.89129e-12 6.26901e-10 2 9.865103100070951e-01 9.865103100197166e-01 1.26215e-11 1.73684e-10 3 -3.320356592292138e-01 -3.320356589340680e-01 2.95146e-10 8.36673e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 2.158379448992664e+00 2.158379449021687e+00 2.90235e-11 1.09553e-09 2 -5.781341805479437e-01 -5.781341805389200e-01 9.02378e-12 1.02122e-09 3 2.212854333865066e-01 2.212854333814568e-01 5.04982e-12 3.53109e-10 ----------------------------------------------------------------------------------------------------- 12 Sm 1 -7.755603053883053e-01 -7.755603053677281e-01 2.05772e-11 1.78426e-09 2 1.735509745270533e+00 1.735509745263397e+00 7.13674e-12 4.42111e-10 3 -5.755467751590275e-02 -5.755467749055065e-02 2.53521e-11 3.25042e-10 ----------------------------------------------------------------------------------------------------- 13 Sm 1 9.009530821980989e-01 9.009530822443884e-01 4.62895e-11 8.21910e-10 2 -5.110043279522861e-01 -5.110043280922775e-01 1.39991e-10 6.32772e-10 3 1.949739687593518e-01 1.949739686832412e-01 7.61106e-11 3.84076e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -7.106813647850208e-01 -7.106813647741956e-01 1.08251e-11 1.31556e-09 2 -7.178459945804401e-01 -7.178459946090030e-01 2.85629e-11 5.91699e-11 3 5.440656653626360e-01 5.440656653779192e-01 1.52832e-11 4.89585e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 -1.002049683544266e+00 -1.002049683542362e+00 1.90359e-12 8.84108e-11 2 3.122922508196532e-01 3.122922507966922e-01 2.29610e-11 2.29740e-10 3 -2.865473212602792e-01 -2.865473213064895e-01 4.62103e-11 1.68175e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 1.641137472801664e-01 1.641137473100139e-01 2.98474e-11 1.05130e-10 2 -6.463872180893214e-01 -6.463872180057977e-01 8.35237e-11 2.40135e-10 3 5.907072909644741e-01 5.907072908756439e-01 8.88302e-11 6.70861e-11 ----------------------------------------------------------------------------------------------------- 17 Sm 1 -1.395312101873586e+00 -1.395312101693072e+00 1.80513e-10 9.18083e-10 2 -1.508747962143783e+00 -1.508747962168630e+00 2.48468e-11 1.98926e-09 3 -2.090425620988569e+00 -2.090425621095621e+00 1.07052e-10 5.03900e-10 ----------------------------------------------------------------------------------------------------- 18 Sm 1 1.368777939705317e+00 1.368777939782711e+00 7.73943e-11 5.23279e-10 2 1.258999493641148e+00 1.258999493697536e+00 5.63876e-11 2.82913e-09 3 -2.487409077479609e+00 -2.487409077423018e+00 5.65912e-11 5.50021e-10 ----------------------------------------------------------------------------------------------------- 19 Sm 1 1.785859766564125e+00 1.785859766476371e+00 8.77540e-11 5.14296e-10 2 -2.157758202874491e+00 -2.157758202769359e+00 1.05132e-10 7.77183e-10 3 2.123337829836660e+00 2.123337829823840e+00 1.28204e-11 1.24709e-10 ----------------------------------------------------------------------------------------------------- 20 Sm 1 -1.285190067468062e+00 -1.285190067510748e+00 4.26867e-11 2.35644e-10 2 1.956948902727878e+00 1.956948902777749e+00 4.98706e-11 7.51181e-11 3 7.742863382155492e-01 7.742863383327548e-01 1.17206e-10 5.01750e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -3.762844646766317e-01 -3.762844647446655e-01 6.80338e-11 1.04759e-10 2 8.944944379425899e-01 8.944944378816484e-01 6.09415e-11 1.10564e-09 3 -3.709780050555017e-01 -3.709780050682397e-01 1.27381e-11 1.72386e-09 ----------------------------------------------------------------------------------------------------- 22 Sm 1 1.419353539169405e-01 1.419353540082441e-01 9.13036e-11 2.21471e-09 2 1.722675359296314e-01 1.722675358338741e-01 9.57573e-11 8.87037e-11 3 -1.136701567342141e+00 -1.136701567246616e+00 9.55243e-11 5.77008e-10 ----------------------------------------------------------------------------------------------------- 23 Sm 1 8.776432969917063e-02 8.776432948026433e-02 2.18906e-10 1.18807e-09 2 -7.186396121890165e-01 -7.186396124943545e-01 3.05338e-10 3.96544e-10 3 4.906324199458107e-01 4.906324199563462e-01 1.05355e-11 1.92121e-10 ----------------------------------------------------------------------------------------------------- 24 Sm 1 -3.382907462280121e-01 -3.382907462406373e-01 1.26252e-11 7.34646e-10 2 1.091264660264340e+00 1.091264660263357e+00 9.82991e-13 1.25726e-09 3 5.810302859769212e-01 5.810302859486833e-01 2.82379e-11 1.50836e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 8.108870728797379e-01 8.108870728868821e-01 7.14417e-12 1.00658e-10 2 -8.761892525113830e-01 -8.761892524073712e-01 1.04012e-10 1.74934e-10 3 1.743313611101448e+00 1.743313611014344e+00 8.71043e-11 7.80363e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.758686426311721e-01 -6.758686425961574e-01 3.50147e-11 8.82808e-10 2 -8.956331747194506e-01 -8.956331746893932e-01 3.00574e-11 1.40897e-10 3 -7.795552012092328e-01 -7.795552012710772e-01 6.18444e-11 2.84118e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.248325797102462e-01 5.248325796652572e-01 4.49890e-11 1.63804e-09 2 1.222017556553862e+00 1.222017556548151e+00 5.71099e-12 2.58000e-10 3 -3.442519969206623e-01 -3.442519969801208e-01 5.94585e-11 2.23217e-10 ----------------------------------------------------------------------------------------------------- 28 Sm 1 1.020476239282829e+00 1.020476239100077e+00 1.82752e-10 8.21598e-11 2 -1.136717228752575e+00 -1.136717228676937e+00 7.56384e-11 3.12012e-10 3 -8.756225294198865e-01 -8.756225293182391e-01 1.01647e-10 7.11318e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -9.217494834959852e-02 -9.217494835756365e-02 7.96513e-12 2.48787e-10 2 4.214814513929368e-01 4.214814513940234e-01 1.08658e-12 2.00670e-10 3 3.273293261098417e-02 3.273293258296617e-02 2.80180e-11 3.17852e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -6.830664149015208e-01 -6.830664148815493e-01 1.99715e-11 9.54816e-11 2 -8.657033045114819e-01 -8.657033045052250e-01 6.25688e-12 7.22210e-11 3 -2.093893002940918e-01 -2.093893003326879e-01 3.85962e-11 8.85272e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 -4.168085946819349e-01 -4.168085947022543e-01 2.03194e-11 1.01231e-10 2 3.453319738689450e-01 3.453319738614505e-01 7.49451e-12 1.17591e-09 3 -5.254024633573059e-01 -5.254024633581809e-01 8.74967e-13 2.27762e-11 ----------------------------------------------------------------------------------------------------- 32 Sm 1 -1.185747176147317e-02 -1.185747176034688e-02 1.12629e-12 3.32303e-11 2 -1.209628908697841e+00 -1.209628908752463e+00 5.46221e-11 2.74013e-10 3 -1.504669909775717e-01 -1.504669909793352e-01 1.76345e-12 1.85975e-10 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 2.49425e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.94574e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 3.94574e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.