!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 Supported species : C H 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 = C | a0 = 2.4117612838745117 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 3.034942496168543e+01 3.034942495802921e+01 3.65623e-09 5.14126e-08 2 -2.589210309115547e+01 -2.589210308974175e+01 1.41372e-09 1.46445e-07 3 2.825380888900176e+01 2.825380888369696e+01 5.30480e-09 1.08756e-07 ----------------------------------------------------------------------------------------------------- 2 C 1 8.858547808293501e+00 8.858547894268106e+00 8.59746e-08 3.71903e-05 * 2 -3.684049317100796e+01 -3.684049315658216e+01 1.44258e-08 5.17517e-04 * 3 -1.415649392898541e+01 -1.415649392216990e+01 6.81551e-09 1.24299e-07 ----------------------------------------------------------------------------------------------------- 3 C 1 -3.252203278876756e+01 -3.252203276037419e+01 2.83934e-08 1.90604e-07 2 -1.480862925787680e+01 -1.480862929282869e+01 3.49519e-08 1.30176e-06 3 -8.153531878906202e+01 -8.153531898269514e+01 1.93633e-07 1.60984e-07 ----------------------------------------------------------------------------------------------------- 4 C 1 -7.296903320225799e+01 -7.296903322957631e+01 2.73183e-08 1.82043e-07 2 8.946965052640857e+01 8.946965046369908e+01 6.27095e-08 4.32664e-07 3 -1.007000466458098e+02 -1.007000466479403e+02 2.13058e-09 3.50107e-07 ----------------------------------------------------------------------------------------------------- 5 C 1 8.282449011406115e+00 8.282448997913237e+00 1.34929e-08 3.28260e-07 2 -2.038802284471607e+01 -2.038802283848913e+01 6.22693e-09 5.60469e-07 3 -1.841062721378655e+01 -1.841062713687833e+01 7.69082e-08 8.81281e-07 ----------------------------------------------------------------------------------------------------- 6 C 1 -1.666472987881589e+01 -1.666472989700561e+01 1.81897e-08 3.03219e-07 2 -3.813926708425126e+01 -3.813926699097559e+01 9.32757e-08 6.08908e-07 3 6.903449321624443e+01 6.903449335250291e+01 1.36258e-07 8.03008e-07 ----------------------------------------------------------------------------------------------------- 7 C 1 1.827251723184483e+01 1.827251722640823e+01 5.43660e-09 2.82217e-08 2 -1.443892942969259e+01 -1.443892941853463e+01 1.11580e-08 2.88954e-07 3 -1.236671590205642e+02 -1.236671590406487e+02 2.00845e-08 1.81927e-07 ----------------------------------------------------------------------------------------------------- 8 C 1 -4.392661311558454e+01 -4.392661311193706e+01 3.64748e-09 1.66775e-06 2 -3.512973430356780e+01 -3.512973436058928e+01 5.70215e-08 7.81499e-08 3 2.812238549458742e+01 2.812238555886951e+01 6.42821e-08 1.10470e-06 ----------------------------------------------------------------------------------------------------- 9 C 1 2.392028351549302e+01 2.392028356100903e+01 4.55160e-08 3.91359e-07 2 5.880121253551794e+01 5.880121257190189e+01 3.63840e-08 7.56427e-07 3 -3.262626728807171e+01 -3.262626726004596e+01 2.80258e-08 9.62710e-08 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.018216618584061e+02 -1.018216617758225e+02 8.25836e-08 1.90275e-07 2 -4.300902198660864e+01 -4.300902219383077e+01 2.07222e-07 1.32159e-06 3 -2.223821301120769e+01 -2.223821305102179e+01 3.98141e-08 2.38241e-03 * ----------------------------------------------------------------------------------------------------- 11 C 1 -1.475772528877645e+01 -1.475772527324418e+01 1.55323e-08 5.45476e-08 2 -3.618182511331722e+01 -3.618182511037438e+01 2.94284e-09 4.67249e-02 * 3 -1.469212642987157e+01 -1.469212642787568e+01 1.99590e-09 1.24670e-07 ----------------------------------------------------------------------------------------------------- 12 C 1 -1.499814938457198e+01 -1.499814939848831e+01 1.39163e-08 1.25045e-07 2 1.940870231669611e+01 1.940870231368062e+01 3.01549e-09 1.09009e-08 3 3.949462544148456e+00 3.949462613572826e+00 6.94244e-08 9.36090e-08 ----------------------------------------------------------------------------------------------------- 13 C 1 -5.315618512100239e+01 -5.315618513075563e+01 9.75324e-09 2.32847e-06 * 2 -7.657264900113199e+01 -7.657264904801355e+01 4.68816e-08 3.24325e-07 3 -1.550182996537636e+02 -1.550182996651097e+02 1.13462e-08 6.55696e-08 ----------------------------------------------------------------------------------------------------- 14 C 1 7.161369424409263e+01 7.161369424995006e+01 5.85743e-09 4.99095e-07 2 6.476504873224275e+01 6.476504873169014e+01 5.52603e-10 5.28966e-08 3 -4.525206870759442e+01 -4.525206870463619e+01 2.95823e-09 8.68463e-08 ----------------------------------------------------------------------------------------------------- 15 C 1 1.540702487594731e+02 1.540702487671267e+02 7.65363e-09 1.44765e-07 2 -2.969241739092432e+00 -2.969241708876079e+00 3.02164e-08 1.31207e-07 3 7.502874472757716e+01 7.502874470975181e+01 1.78254e-08 5.50314e-08 ----------------------------------------------------------------------------------------------------- 16 C 1 -1.769059035770112e+01 -1.769059035195905e+01 5.74208e-09 6.66517e-07 2 1.101927717159477e+02 1.101927716752521e+02 4.06956e-08 1.61900e-07 3 4.102523595325146e+01 4.102523605904766e+01 1.05796e-07 6.53259e-07 ----------------------------------------------------------------------------------------------------- 17 C 1 -3.003737780056959e+01 -3.003737780325658e+01 2.68699e-09 5.10683e-08 2 -1.079190621236073e+02 -1.079190621438059e+02 2.01986e-08 5.15427e-08 3 8.160139900918068e+01 8.160139897511442e+01 3.40663e-08 1.65640e-07 ----------------------------------------------------------------------------------------------------- 18 C 1 2.860377649642380e+01 2.860377607575215e+01 4.20672e-07 1.21858e-05 * 2 6.030025513478048e+01 6.030025508440336e+01 5.03771e-08 9.98466e-07 3 -6.016348993051623e+01 -6.016348994748676e+01 1.69705e-08 7.68382e-07 ----------------------------------------------------------------------------------------------------- 19 C 1 2.234808163311725e+02 2.234808162625827e+02 6.85898e-08 1.16743e-06 2 2.073320783204710e+02 2.073320783715971e+02 5.11261e-08 2.58854e-06 * 3 1.237819718170048e+02 1.237819718011147e+02 1.58901e-08 3.41576e-07 ----------------------------------------------------------------------------------------------------- 20 C 1 -1.768023044897245e+01 -1.768023044962883e+01 6.56385e-10 1.42436e-08 2 1.559865179742550e-01 1.559865156065593e-01 2.36770e-09 2.76166e-09 3 1.838850106856871e+01 1.838850106370936e+01 4.85936e-09 1.77595e-08 ----------------------------------------------------------------------------------------------------- 21 C 1 4.644546028421851e+00 4.644546118356402e+00 8.99346e-08 2.35734e-07 2 -6.664660097769760e+01 -6.664660104822126e+01 7.05237e-08 2.27386e-07 3 9.274078355824285e+00 9.274078387847936e+00 3.20237e-08 5.58496e-07 ----------------------------------------------------------------------------------------------------- 22 C 1 6.134152356189504e+01 6.134152355246146e+01 9.43358e-09 2.80655e-05 * 2 2.918940320825208e+01 2.918940319978162e+01 8.47047e-09 7.88032e-08 3 4.836986744389009e+01 4.836986742734576e+01 1.65443e-08 1.92458e-07 ----------------------------------------------------------------------------------------------------- 23 C 1 2.458219949420002e+01 2.458219949233546e+01 1.86456e-09 2.09766e-07 2 -1.575694331522626e+01 -1.575694332294820e+01 7.72194e-09 1.13999e-07 3 5.743931110703053e+00 5.743931072998432e+00 3.77046e-08 3.20584e-07 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.833353605178397e+02 -1.833353606008244e+02 8.29847e-08 1.81004e-06 2 -1.752008569651811e+02 -1.752008569371753e+02 2.80058e-08 1.10988e-06 3 -4.596162341125667e+01 -4.596162252325463e+01 8.88002e-07 1.32921e-06 ----------------------------------------------------------------------------------------------------- 25 C 1 -7.933508920539600e+01 -7.933508920562809e+01 2.32092e-10 1.25338e-09 2 -1.572948981446051e+01 -1.572948981430129e+01 1.59220e-10 1.81844e-09 3 1.222202555853174e+01 1.222202555849119e+01 4.05489e-11 5.44361e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 4.262677863366466e+01 4.262677863365134e+01 1.33227e-11 1.74514e-09 2 9.049727421811099e+01 9.049727421819809e+01 8.70983e-11 2.88225e-10 3 -2.703633678879675e+01 -2.703633678875276e+01 4.39933e-11 1.23208e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 6.160657645532300e+01 6.160657645522832e+01 9.46798e-11 2.47695e-10 2 -8.875593602058279e+01 -8.875593602052351e+01 5.92877e-11 4.38021e-10 3 4.832060036130108e+01 4.832060036132093e+01 1.98455e-11 2.72536e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -1.019401146433355e+02 -1.019401146434070e+02 7.15801e-11 9.98995e-10 2 8.782371425515369e+01 8.782371425513465e+01 1.90425e-11 5.86681e-10 3 2.884486260992581e+01 2.884486260993666e+01 1.08500e-11 5.76762e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 -1.096547499379767e+01 -1.096547499423181e+01 4.34142e-10 1.91420e-09 2 2.241748058766480e+01 2.241748058783585e+01 1.71049e-10 1.64606e-09 3 4.394894182372432e+01 4.394894182380273e+01 7.84084e-11 2.34844e-09 ----------------------------------------------------------------------------------------------------- 30 C 1 5.161763585319942e+01 5.161763583955043e+01 1.36490e-08 1.13188e-07 2 3.326415759780530e+01 3.326415762853122e+01 3.07259e-08 7.40775e-08 3 -3.140247846230284e+01 -3.140247846960770e+01 7.30487e-09 3.80687e-07 ----------------------------------------------------------------------------------------------------- 31 C 1 -1.265644516237347e+01 -1.265644500090991e+01 1.61464e-07 1.81358e-06 2 -8.372154450170768e+01 -8.372154452543315e+01 2.37255e-08 3.44222e-07 3 6.163501796517774e+01 6.163501794067097e+01 2.45068e-08 1.96975e-08 ----------------------------------------------------------------------------------------------------- 32 C 1 -9.414204618420618e+00 -9.414204621706705e+00 3.28609e-09 7.85952e-09 2 2.448261507385580e+01 2.448261505819150e+01 1.56643e-08 1.66701e-08 3 4.531522133294636e+01 4.531522137393269e+01 4.09863e-08 9.33806e-08 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 21, direction = 1: |F_model - F_numer| error = ----------------------- = 1.93635e-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. MONOATOMIC STRUCTURE -- Species = H | a0 = 2.2285499572753906 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.616123411673851e+01 -1.616123411722108e+01 4.82569e-10 3.11126e-09 2 -9.614597662049718e+00 -9.614597662134978e+00 8.52598e-11 2.79348e-09 3 -2.239716981015343e+01 -2.239716981163579e+01 1.48237e-09 7.61974e-09 ----------------------------------------------------------------------------------------------------- 2 H 1 1.352863002978008e+01 1.352863002359445e+01 6.18564e-09 3.09266e-07 2 -1.237186618072990e+01 -1.237186625475414e+01 7.40242e-08 4.40443e-07 3 -7.019490052503519e+01 -7.019490042579226e+01 9.92429e-08 1.72252e-07 ----------------------------------------------------------------------------------------------------- 3 H 1 4.908572452823607e+01 4.908572452886926e+01 6.33193e-10 2.11916e-07 2 -7.206166662320977e+01 -7.206166662862044e+01 5.41067e-09 3.92504e-08 3 -5.649015177331575e+01 -5.649015177354136e+01 2.25604e-10 6.41587e-09 ----------------------------------------------------------------------------------------------------- 4 H 1 -7.532102730022876e+01 -7.532102729905107e+01 1.17770e-09 5.70037e-09 2 -7.361032584115124e+00 -7.361032583891127e+00 2.23997e-10 8.69638e-09 3 3.363256084721876e+00 3.363256086538076e+00 1.81620e-09 2.01233e-08 ----------------------------------------------------------------------------------------------------- 5 H 1 1.461762786760854e+00 1.461762787346986e+00 5.86132e-10 3.80978e-09 2 -4.155215347921719e-02 -4.155215388476589e-02 4.05549e-10 5.45925e-10 3 -1.454260578015073e+00 -1.454260578725847e+00 7.10775e-10 4.87372e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 1.485505255864454e+01 1.485505255868081e+01 3.62697e-11 5.36946e-06 * 2 -2.874846003927381e+01 -2.874846003927091e+01 2.89546e-12 9.36531e-11 3 -2.813462301804661e+01 -2.813462301802705e+01 1.95577e-11 1.57144e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 2.712736396586946e+01 2.712736396572001e+01 1.49452e-10 1.50333e-10 2 -3.842786534954111e+01 -3.842786535017258e+01 6.31474e-10 1.73963e-09 3 -2.380293415019449e+01 -2.380293414957681e+01 6.17685e-10 1.45060e-09 ----------------------------------------------------------------------------------------------------- 8 H 1 4.629520365434097e+01 4.629520364455124e+01 9.78974e-09 5.98825e-08 2 1.768745234290637e+01 1.768745234400461e+01 1.09824e-09 1.93200e-08 3 4.684424634082390e+01 4.684424634226174e+01 1.43784e-09 2.04965e-08 ----------------------------------------------------------------------------------------------------- 9 H 1 -5.184586082639662e+01 -5.184586081903263e+01 7.36399e-09 2.76131e-07 2 1.819841368266016e+01 1.819841366848037e+01 1.41798e-08 1.85915e-07 3 -5.973893852069604e+00 -5.973893840489910e+00 1.15797e-08 8.31714e-08 ----------------------------------------------------------------------------------------------------- 10 H 1 1.439958456558107e+01 1.439958456565951e+01 7.84421e-11 1.61778e-10 2 1.875997969030610e+01 1.875997969032101e+01 1.49107e-11 4.39570e-10 3 -1.189395718756301e+01 -1.189395718745868e+01 1.04334e-10 5.91682e-09 ----------------------------------------------------------------------------------------------------- 11 H 1 2.090328132973067e+02 2.090328133241257e+02 2.68190e-08 9.66318e-07 2 9.358535599542316e+01 9.358535592183394e+01 7.35892e-08 8.62059e-08 3 3.629369000677009e+01 3.629369000161451e+01 5.15558e-09 1.28686e-07 ----------------------------------------------------------------------------------------------------- 12 H 1 -3.228654848053047e+01 -3.228654847786171e+01 2.66876e-09 6.08368e-09 2 1.698665277754458e+01 1.698665278123857e+01 3.69399e-09 1.92021e-08 3 -1.850112733803104e+01 -1.850112733801599e+01 1.50493e-11 4.13343e-09 ----------------------------------------------------------------------------------------------------- 13 H 1 5.683862142392718e+00 5.683862142050407e+00 3.42312e-10 1.14481e-09 2 3.097069797277792e+01 3.097069797324520e+01 4.67288e-10 9.20341e-08 3 -4.602855806426094e+01 -4.602855806484871e+01 5.87768e-10 3.23038e-09 ----------------------------------------------------------------------------------------------------- 14 H 1 3.106941992554937e-01 3.106941992604493e-01 4.95554e-12 1.82638e-10 2 3.658040221148516e-01 3.658040221217655e-01 6.91391e-12 2.24914e-10 3 -5.171130052974891e-02 -5.171130053396308e-02 4.21418e-12 2.20031e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 4.143134745943330e+01 4.143134745936592e+01 6.73879e-11 5.28403e-09 2 4.009033777384488e+01 4.009033778025491e+01 6.41003e-09 3.42767e-08 3 3.502588653146256e+01 3.502588653394269e+01 2.48013e-09 1.07605e-09 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.239497791805026e+02 -1.239497793266776e+02 1.46175e-07 1.69058e-06 * 2 -4.924288734262041e+01 -4.924288734103406e+01 1.58634e-09 4.26289e-08 3 -4.509324187490424e+01 -4.509324191357020e+01 3.86660e-08 7.26775e-07 ----------------------------------------------------------------------------------------------------- 17 H 1 -8.637866087536322e+01 -8.637866087534897e+01 1.42535e-11 5.18486e-09 2 -6.510425198700570e+01 -6.510425198688436e+01 1.21332e-10 3.54318e-09 3 8.483735133531749e+01 8.483735133623679e+01 9.19300e-10 1.09227e-08 ----------------------------------------------------------------------------------------------------- 18 H 1 3.576395079936424e+01 3.576395075338164e+01 4.59826e-08 9.24084e-08 2 6.132083123621491e+01 6.132083121880898e+01 1.74059e-08 2.58801e-07 3 -4.200856261481778e+01 -4.200856260628377e+01 8.53400e-09 3.55315e-09 ----------------------------------------------------------------------------------------------------- 19 H 1 -4.708870430570313e+01 -4.708870430539631e+01 3.06827e-10 5.05489e-09 2 -4.915295955398819e+01 -4.915295955367176e+01 3.16426e-10 3.90931e-09 3 5.040609848729252e+01 5.040609848679163e+01 5.00890e-10 2.12084e-09 ----------------------------------------------------------------------------------------------------- 20 H 1 -1.525081608696927e+02 -1.525081608698459e+02 1.53250e-10 3.22317e-08 2 -7.947391875608700e+01 -7.947391875540859e+01 6.78412e-10 1.93066e-08 3 2.449507530538824e+01 2.449507530450962e+01 8.78615e-10 2.61511e-08 ----------------------------------------------------------------------------------------------------- 21 H 1 1.177217582189924e+02 1.177217582177710e+02 1.22137e-09 2.15771e-08 2 -2.130910483124158e-01 -2.130910492416841e-01 9.29268e-10 1.43107e-08 3 -6.756818540274178e+01 -6.756818539633620e+01 6.40557e-09 4.46478e-07 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.100606352636544e+02 -1.100606352634405e+02 2.13930e-10 1.24994e-08 2 -1.041138491618691e+02 -1.041138491672644e+02 5.39531e-09 4.99479e-08 3 -8.314894180453420e+01 -8.314894180550279e+01 9.68583e-10 5.74621e-08 ----------------------------------------------------------------------------------------------------- 23 H 1 5.160413375343094e+01 5.160413375676548e+01 3.33454e-09 1.44213e-08 2 -2.828138314828874e+01 -2.828138314448378e+01 3.80495e-09 4.83961e-08 3 9.283956843090966e+00 9.283956852096271e+00 9.00530e-09 4.54915e-07 ----------------------------------------------------------------------------------------------------- 24 H 1 2.519167044481554e+01 2.519167044724957e+01 2.43403e-09 1.23579e-04 * 2 2.986108284583232e+01 2.986108284952770e+01 3.69538e-09 5.71168e-08 3 1.370594263758018e+02 1.370594263694973e+02 6.30448e-09 6.54460e-08 ----------------------------------------------------------------------------------------------------- 25 H 1 -1.289208570574799e+01 -1.289208574508487e+01 3.93369e-08 4.87836e-07 2 3.282052380124720e+00 3.282052096840644e+00 2.83284e-07 5.49913e-07 3 -1.329826669708874e+02 -1.329826682280051e+02 1.25712e-06 2.30568e-07 ----------------------------------------------------------------------------------------------------- 26 H 1 2.426107932735710e+01 2.426107942886283e+01 1.01506e-07 4.58706e-06 * 2 2.814618555464391e+01 2.814618533557968e+01 2.19064e-07 7.71988e-07 3 -1.641765118214191e+01 -1.641765116207258e+01 2.00693e-08 6.02883e-07 ----------------------------------------------------------------------------------------------------- 27 H 1 1.125760191311795e+02 1.125760191309032e+02 2.76316e-10 1.02314e-08 2 7.692720685706199e+01 7.692720686252575e+01 5.46376e-09 2.75806e-08 3 1.380851294503930e+02 1.380851294580505e+02 7.65752e-09 1.00560e-07 ----------------------------------------------------------------------------------------------------- 28 H 1 -6.141850570892022e+01 -6.141850603573130e+01 3.26811e-07 7.16647e-07 2 7.482668574245146e+01 7.482668689423846e+01 1.15179e-06 3.65822e-06 * 3 9.766916245600672e+01 9.766916227534441e+01 1.80662e-07 8.30304e-07 ----------------------------------------------------------------------------------------------------- 29 H 1 -8.807216807138798e+01 -8.807216673144160e+01 1.33995e-06 9.70313e-06 * 2 -8.175327641078368e+00 -8.175328703154186e+00 1.06208e-06 1.98018e-06 * 3 -3.443519463073483e+01 -3.443519380201386e+01 8.28721e-07 5.39966e-06 * ----------------------------------------------------------------------------------------------------- 30 H 1 2.470266848427559e+01 2.470266811244906e+01 3.71827e-07 4.51939e-06 * 2 4.298778274065608e+00 4.298778286896635e+00 1.28310e-08 3.66398e-07 3 2.683612316253937e+01 2.683612287769250e+01 2.84847e-07 2.48960e-07 ----------------------------------------------------------------------------------------------------- 31 H 1 4.997904120576123e+01 4.997904120512612e+01 6.35119e-10 1.09702e-08 2 5.974997472219373e+00 5.974997475414697e+00 3.19532e-09 1.28837e-09 3 7.620337139809872e-01 7.620337131553588e-01 8.25628e-10 6.78452e-09 ----------------------------------------------------------------------------------------------------- 32 H 1 -7.028989847911268e+00 -7.028990449812986e+00 6.01902e-07 4.71524e-07 2 3.110219461145639e+01 3.110219459800063e+01 1.34558e-08 2.53857e-06 * 3 1.561629598438739e+01 1.561629587665553e+01 1.07732e-07 7.04922e-06 * ----------------------------------------------------------------------------------------------------- * 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 = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 8.63131e-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 = C H | a0 = 2.6832561162935242 | (Configuration in file "config-CH.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 4.800488431108689e+00 4.800488431100550e+00 8.13927e-12 1.36219e-10 2 -5.245746323751108e+00 -5.245746323748611e+00 2.49756e-12 6.69154e-12 3 -9.067492167873453e+00 -9.067492167874692e+00 1.23812e-12 2.80043e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -6.574623910254047e+00 -6.574623910168045e+00 8.60023e-11 1.37920e-08 2 -4.662467881679297e+01 -4.662467881648923e+01 3.03743e-10 1.62269e-08 3 -4.139537433497331e+01 -4.139537433179581e+01 3.17750e-09 8.22747e-08 ----------------------------------------------------------------------------------------------------- 3 H 1 -1.680185676456549e+01 -1.680185676456325e+01 2.23466e-12 1.31486e-11 2 -2.543379892078202e+01 -2.543379892075641e+01 2.56044e-11 1.50973e-10 3 -1.094742448236370e+01 -1.094742448235761e+01 6.08402e-12 5.92948e-12 ----------------------------------------------------------------------------------------------------- 4 C 1 1.108419089146500e+02 1.108419089188287e+02 4.17864e-09 6.16606e-08 2 9.570633805428261e+01 9.570633807614868e+01 2.18661e-08 1.65170e-06 * 3 1.422140478470072e+01 1.422140474324976e+01 4.14510e-08 1.60323e-05 * ----------------------------------------------------------------------------------------------------- 5 H 1 -1.394366220293782e-01 -1.394366220343517e-01 4.97347e-12 1.31893e-10 2 -1.204628560074023e+00 -1.204628560069157e+00 4.86566e-12 2.14955e-11 3 -5.250374825438924e-01 -5.250374825432614e-01 6.30940e-13 4.80597e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 7.810594207447092e+01 7.810594212733120e+01 5.28603e-08 3.38297e-07 2 -4.912960256781007e+01 -4.912960256203552e+01 5.77455e-09 2.20463e-08 3 -3.635060641324350e+01 -3.635060640807725e+01 5.16626e-09 1.30531e-07 ----------------------------------------------------------------------------------------------------- 7 C 1 2.262748427573254e+01 2.262748427569934e+01 3.32001e-11 1.37160e-10 2 -5.474209875372849e+01 -5.474209875351146e+01 2.17035e-10 6.54566e-09 3 -2.237399403113841e+01 -2.237399403090159e+01 2.36827e-10 3.12394e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 2.538628254911963e+01 2.538628254984415e+01 7.24516e-10 1.03933e-07 2 1.893150436381815e+01 1.893150436903733e+01 5.21919e-09 9.27570e-08 3 2.206888098439876e+01 2.206888098949341e+01 5.09466e-09 1.70517e-07 ----------------------------------------------------------------------------------------------------- 9 H 1 -7.076223103188465e+01 -7.076223102781150e+01 4.07316e-09 2.89209e-07 2 4.052313469107852e+01 4.052313467792107e+01 1.31574e-08 2.17599e-07 3 -8.891886067261103e+01 -8.891886059530121e+01 7.73098e-08 7.51738e-07 ----------------------------------------------------------------------------------------------------- 10 H 1 -3.746624089793330e-03 -3.746624091007943e-03 1.21461e-12 4.17996e-12 2 -1.152075354780754e-03 -1.152075345925126e-03 8.85563e-12 1.17279e-10 3 3.185151504826151e-03 3.185151504064502e-03 7.61649e-13 4.78633e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -1.900702825239425e+02 -1.900702825371319e+02 1.31894e-08 2.72891e-07 2 -1.640842239684004e+02 -1.640842240068585e+02 3.84580e-08 4.79409e-07 3 1.686734751746708e+02 1.686734751687593e+02 5.91155e-09 6.10292e-08 ----------------------------------------------------------------------------------------------------- 12 H 1 -1.397931810025105e+01 -1.397931810298053e+01 2.72948e-09 1.14553e-07 2 2.470867077074874e+01 2.470867077414209e+01 3.39334e-09 5.82828e-09 3 -1.380641082341344e+01 -1.380641082271152e+01 7.01917e-10 1.57539e-08 ----------------------------------------------------------------------------------------------------- 13 C 1 -7.472759679916059e+01 -7.472759680595814e+01 6.79755e-09 2.28354e-07 2 4.527923864059744e+01 4.527923861781460e+01 2.27828e-08 2.23428e-06 * 3 -7.166828620881954e+00 -7.166828680093042e+00 5.92111e-08 5.96098e-06 * ----------------------------------------------------------------------------------------------------- 14 C 1 2.267421084463661e+01 2.267421084463489e+01 1.72307e-12 1.95147e-10 2 5.175906792540293e+00 5.175906792543007e+00 2.71339e-12 2.69056e-10 3 -1.820698809123927e+01 -1.820698809124415e+01 4.87432e-12 1.42940e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 -5.062525219215628e+01 -5.062525217110686e+01 2.10494e-08 1.70780e-07 2 1.405531589131990e+01 1.405531588307107e+01 8.24883e-09 1.39267e-07 3 3.861246324687394e+01 3.861246324724181e+01 3.67862e-10 3.97332e-07 ----------------------------------------------------------------------------------------------------- 16 H 1 2.537096035158960e+00 2.537096026159978e+00 8.99898e-09 4.26227e-08 2 3.147006266949138e+01 3.147006267996539e+01 1.04740e-08 1.63742e-07 3 -5.788413220585158e+01 -5.788413220266410e+01 3.18748e-09 1.95548e-07 ----------------------------------------------------------------------------------------------------- 17 H 1 -2.927103457100791e-01 -2.927103457111789e-01 1.09979e-12 2.80586e-11 2 -3.811527971889463e-01 -3.811527971911007e-01 2.15433e-12 2.39720e-11 3 1.679723835016007e-01 1.679723835003324e-01 1.26832e-12 2.10800e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 -1.236235430979916e+01 -1.236235429563843e+01 1.41607e-08 9.58555e-07 2 -1.110730974542284e+01 -1.110730986193369e+01 1.16511e-07 1.75766e-07 3 -5.934049460991869e+01 -5.934049465596167e+01 4.60430e-08 1.49390e-05 * ----------------------------------------------------------------------------------------------------- 19 H 1 -3.417090646411341e+01 -3.417090646810264e+01 3.98924e-09 6.42791e-08 2 -1.569413130312433e+01 -1.569413130283239e+01 2.91937e-10 1.21679e-07 3 3.360112027243001e+01 3.360112027712721e+01 4.69720e-09 5.88374e-08 ----------------------------------------------------------------------------------------------------- 20 H 1 -5.541227210512766e+00 -5.541227210560667e+00 4.79004e-11 3.00777e-10 2 -1.035820912815082e+01 -1.035820912820996e+01 5.91402e-11 8.54145e-10 3 1.377677546229174e+01 1.377677546230734e+01 1.56053e-11 8.34355e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 -2.846821869996595e+00 -2.846821961452564e+00 9.14560e-08 3.08292e-07 2 1.492533485877744e+01 1.492533484764783e+01 1.11296e-08 3.17727e-07 3 3.304013326463021e+01 3.304013327834031e+01 1.37101e-08 1.22761e-07 ----------------------------------------------------------------------------------------------------- 22 H 1 4.197795497953302e+01 4.197795494156676e+01 3.79663e-08 3.00418e-07 2 4.433226704672111e+01 4.433226707768582e+01 3.09647e-08 1.94296e-07 3 2.088358645214880e+01 2.088358642977607e+01 2.23727e-08 6.95357e-07 ----------------------------------------------------------------------------------------------------- 23 C 1 1.560227040639664e+02 1.560227040763963e+02 1.24298e-08 1.74368e-07 2 -1.759027488814687e+02 -1.759027488692748e+02 1.21939e-08 7.64693e-08 3 -9.174265833524565e+00 -9.174265832906569e+00 6.17996e-10 9.52260e-08 ----------------------------------------------------------------------------------------------------- 24 H 1 -1.709948089863676e+02 -1.709948089871324e+02 7.64800e-10 2.48389e-07 2 1.301712635367450e+02 1.301712635506096e+02 1.38646e-08 2.74867e-07 3 -1.199631476917883e+01 -1.199631476711969e+01 2.05914e-09 2.90729e-07 ----------------------------------------------------------------------------------------------------- 25 C 1 1.231743815511614e+02 1.231743815300348e+02 2.11266e-08 3.08039e-07 2 1.409241221838039e+02 1.409241221925381e+02 8.73422e-09 3.04197e-07 3 1.105397177349463e+02 1.105397178423527e+02 1.07406e-07 3.04846e-07 ----------------------------------------------------------------------------------------------------- 26 C 1 -5.157787424432788e+01 -5.157787432585798e+01 8.15301e-08 1.14925e-07 2 5.655597602852514e+01 5.655597622186137e+01 1.93336e-07 8.10407e-07 3 2.541978607844623e+00 2.541978583075164e+00 2.47695e-08 8.68204e-07 ----------------------------------------------------------------------------------------------------- 27 C 1 -1.281957105438208e+01 -1.281957097599695e+01 7.83851e-08 1.39744e-07 2 1.186562662867884e+01 1.186562660404789e+01 2.46309e-08 1.02367e-06 3 -3.245811442617234e+01 -3.245811458538529e+01 1.59213e-07 2.20064e-07 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.928918488082168e+01 -2.928918484242721e+01 3.83945e-08 2.19537e-06 * 2 -1.632844753572352e+02 -1.632844753405303e+02 1.67049e-08 4.72228e-08 3 -1.577559818818707e+02 -1.577559818748196e+02 7.05114e-09 1.24724e-07 ----------------------------------------------------------------------------------------------------- 29 C 1 6.093525943888702e+01 6.093525957468767e+01 1.35801e-07 7.52611e-07 2 4.379074575958966e-01 4.379074862357394e-01 2.86398e-08 2.44762e-07 3 3.464348947660555e+01 3.464348944060069e+01 3.60049e-08 1.06711e-07 ----------------------------------------------------------------------------------------------------- 30 H 1 9.927061794821559e+01 9.927061801461261e+01 6.63970e-08 3.43839e-08 2 1.238714299149554e+01 1.238714299326786e+01 1.77232e-09 2.49725e-08 3 -6.742953092437543e+01 -6.742953093849165e+01 1.41162e-08 3.77827e-08 ----------------------------------------------------------------------------------------------------- 31 H 1 1.062721295460211e+01 1.062721294191583e+01 1.26863e-08 3.87090e-06 * 2 1.261506608050850e+01 1.261506608213732e+01 1.62882e-09 2.62418e-08 3 -7.501506230252274e-01 -7.501506264950156e-01 3.46979e-09 6.45528e-07 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.540174012687775e+01 -1.540174011691482e+01 9.96293e-09 1.86753e-07 2 2.312907851255645e+01 2.312907849032173e+01 2.22347e-08 3.10565e-07 3 1.527738193976520e+02 1.527738194023815e+02 4.72949e-09 1.80080e-08 ----------------------------------------------------------------------------------------------------- * 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 = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 6.54016e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.63131e-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 8.63131e-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.