!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_001 Supported species : Cu Mo 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 = Cu | a0 = 3.6133155822753906 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.745433593713240e-01 2.745433593739297e-01 2.60564e-12 3.04213e-11 2 -5.595296716290147e-01 -5.595296716695118e-01 4.04972e-11 4.79939e-10 3 -8.170858982559593e-01 -8.170858982616537e-01 5.69433e-12 8.60145e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.230222773076286e+00 -2.230222773084607e+00 8.32134e-12 7.30629e-11 2 2.177954410149321e+00 2.177954410167452e+00 1.81313e-11 4.92335e-11 3 5.775715168072090e-01 5.775715168144510e-01 7.24198e-12 1.29928e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.194280995221832e+00 1.194280995218189e+00 3.64309e-12 9.62552e-10 2 3.786803112373257e-01 3.786803112154556e-01 2.18700e-11 1.41706e-10 3 -4.266925184799288e-01 -4.266925184805475e-01 6.18616e-13 1.04636e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.700123451366838e-01 6.700123451341407e-01 2.54319e-12 1.91203e-09 * 2 1.044210681568456e+00 1.044210681584737e+00 1.62805e-11 1.29892e-10 3 9.550672298754257e-01 9.550672298276524e-01 4.77733e-11 7.90532e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.031674698953635e+00 1.031674698940148e+00 1.34874e-11 6.14496e-10 2 -2.212814707937301e+00 -2.212814707941353e+00 4.05187e-12 5.20850e-11 3 5.120031230436898e-01 5.120031230424700e-01 1.21980e-12 1.15427e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.184312462041110e-01 1.184312461719079e-01 3.22031e-11 1.30627e-10 2 1.095462408052195e+00 1.095462408061656e+00 9.46110e-12 1.42088e-10 3 1.880277565793798e-01 1.880277565778807e-01 1.49913e-12 2.23192e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.151446169656823e+00 1.151446169680354e+00 2.35316e-11 3.52316e-10 2 -3.122530937432715e+00 -3.122530937420914e+00 1.18017e-11 2.53112e-10 3 -3.229736316059742e+00 -3.229736316082068e+00 2.23261e-11 6.46656e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.152251646988603e+00 -2.152251647019154e+00 3.05507e-11 3.87625e-10 2 -7.771367267199103e-01 -7.771367266897924e-01 3.01179e-11 2.21181e-10 3 -7.346892479901279e-01 -7.346892480334326e-01 4.33047e-11 7.77678e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.278453541665274e-02 -1.278453541478408e-02 1.86866e-12 3.54276e-11 2 -1.202047248315151e+00 -1.202047248335868e+00 2.07176e-11 2.10534e-09 * 3 -3.636052329689168e-01 -3.636052329716695e-01 2.75263e-12 2.60620e-09 * ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.265061683051645e+00 -1.265061683062273e+00 1.06275e-11 1.62317e-10 2 1.373322515009619e+00 1.373322514995361e+00 1.42573e-11 1.45627e-10 3 -1.513021895596834e+00 -1.513021895602360e+00 5.52625e-12 3.08524e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.660991653591159e-01 -3.660991653816839e-01 2.25681e-11 4.69397e-11 2 -1.526232330272731e+00 -1.526232330248883e+00 2.38485e-11 5.65201e-11 3 3.822280201805453e-01 3.822280202302467e-01 4.97014e-11 4.01698e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.245283533011863e-01 3.245283533088613e-01 7.67492e-12 3.76129e-09 * 2 7.671032599410581e-01 7.671032599360943e-01 4.96381e-12 3.29480e-09 * 3 6.709628035726649e-01 6.709628035800833e-01 7.41840e-12 7.71539e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.171374009435116e+00 -1.171374009350099e+00 8.50175e-11 7.56669e-10 2 -2.577520156745689e+00 -2.577520156697650e+00 4.80389e-11 4.33209e-11 3 -3.321806483038283e+00 -3.321806483023557e+00 1.47260e-11 3.58597e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.439247597395563e-01 2.439247597100974e-01 2.94589e-11 5.76057e-11 2 9.730162697087392e-01 9.730162697051800e-01 3.55926e-12 1.02572e-11 3 -1.608122751859249e-01 -1.608122751868369e-01 9.12020e-13 3.32422e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.981313010537143e+00 2.981313010574545e+00 3.74021e-11 4.55285e-10 2 -1.424094664829898e+00 -1.424094664786771e+00 4.31268e-11 1.07770e-09 3 1.239371695794727e+00 1.239371695856264e+00 6.15374e-11 3.26595e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.345763410492010e+00 1.345763410487957e+00 4.05254e-12 2.66363e-10 2 2.082462518586004e+00 2.082462518586583e+00 5.79092e-13 2.92597e-09 * 3 1.631425004755074e+00 1.631425004735149e+00 1.99243e-11 6.34786e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.766583954890181e-01 -6.766583954744021e-01 1.46160e-11 1.78681e-10 2 -6.174128173662989e-01 -6.174128173376009e-01 2.86980e-11 2.57723e-10 3 -4.965882630193559e-01 -4.965882630454120e-01 2.60560e-11 2.56676e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.775174184906471e-01 6.775174184815140e-01 9.13303e-12 1.19632e-10 2 1.068562600786647e+00 1.068562600792577e+00 5.92992e-12 1.67020e-09 * 3 -2.710240842324951e-01 -2.710240842469994e-01 1.45042e-11 1.47563e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.306007774676511e-01 5.306007774397666e-01 2.78845e-11 1.75011e-09 * 2 2.035763690347187e-01 2.035763690259830e-01 8.73568e-12 1.69202e-10 3 -2.419492969984781e-01 -2.419492969915679e-01 6.91022e-12 1.70606e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.573111725844006e-01 1.573111725770179e-01 7.38262e-12 1.02069e-10 2 1.159066757732990e+00 1.159066757723255e+00 9.73421e-12 1.59117e-10 3 2.442512427485232e-01 2.442512427087010e-01 3.98222e-11 5.43152e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.981172131111512e+00 -1.981172131127495e+00 1.59834e-11 4.09442e-10 2 -1.312654036670945e-01 -1.312654036891559e-01 2.20614e-11 1.69372e-10 3 1.717357526325247e+00 1.717357526351391e+00 2.61446e-11 4.48688e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.133122606146685e+00 1.133122606164345e+00 1.76603e-11 2.19065e-11 2 3.124655673943400e+00 3.124655673885465e+00 5.79350e-11 4.39793e-10 3 2.741324739131370e+00 2.741324739159444e+00 2.80749e-11 3.65390e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.649645958552627e-01 -6.649645958605754e-01 5.31275e-12 1.02807e-10 2 4.975395639967177e-01 4.975395640411111e-01 4.43934e-11 1.03569e-10 3 -5.934433728173728e-01 -5.934433728174676e-01 9.48130e-14 6.75181e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.480218296622066e-01 4.480218296295012e-01 3.27054e-11 1.15990e-10 2 -2.153418612045618e-01 -2.153418611575572e-01 4.70046e-11 5.37630e-10 3 -7.389792922134077e-01 -7.389792922141691e-01 7.61391e-13 1.36271e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.820532642609238e+00 -1.820532642616489e+00 7.25042e-12 9.84379e-11 2 -1.111381064727876e+00 -1.111381064726436e+00 1.43929e-12 1.19573e-08 * 3 2.132989883700016e-01 2.132989883645920e-01 5.40956e-12 3.37205e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.034976073007342e+00 -1.034976073000159e+00 7.18314e-12 9.85487e-11 2 1.595437480328280e+00 1.595437480338328e+00 1.00477e-11 4.85432e-10 3 -2.037243466497685e+00 -2.037243466551593e+00 5.39080e-11 3.92326e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.081309037687937e+00 2.081309037700810e+00 1.28728e-11 2.79922e-09 * 2 -3.762635226082302e+00 -3.762635226021751e+00 6.05511e-11 3.53598e-10 3 1.498109000132435e+00 1.498109000167867e+00 3.54317e-11 1.07797e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.666025891315466e+00 -1.666025891311050e+00 4.41647e-12 3.48888e-09 * 2 1.770745415273240e+00 1.770745415270501e+00 2.73870e-12 8.27962e-11 3 -3.258037720032889e-01 -3.258037719709886e-01 3.23002e-11 6.54957e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.050777164261200e+00 -1.050777164279337e+00 1.81368e-11 1.05963e-09 2 -9.031986880116927e-01 -9.031986880122855e-01 5.92859e-13 4.44356e-10 3 1.872392797737454e-01 1.872392798729485e-01 9.92031e-11 5.45445e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -2.931839070576408e-01 -2.931839070482558e-01 9.38499e-12 4.93225e-11 2 8.245221346617833e-01 8.245221346706638e-01 8.88056e-12 5.58606e-11 3 5.521839231247934e-01 5.521839231233123e-01 1.48104e-12 8.19100e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 7.780475391011960e-01 7.780475390785102e-01 2.26857e-11 9.63081e-11 2 -9.806249194271683e-01 -9.806249194066398e-01 2.05286e-11 1.25360e-09 3 7.261834271869416e-01 7.261834271915595e-01 4.61786e-12 3.86856e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.244235884279074e+00 1.244235884307185e+00 2.81108e-11 1.02915e-10 2 9.874480543589110e-01 9.874480543636130e-01 4.70202e-12 4.54905e-10 3 1.235876137956030e+00 1.235876137957132e+00 1.10223e-12 9.80469e-11 ----------------------------------------------------------------------------------------------------- * 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 = 3: |F_model - F_numer| error = ----------------------- = 5.29820e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mo | a0 = 3.9763078689575195 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -2.274398973216842e+00 -2.274398973215203e+00 1.63958e-12 4.63789e-11 2 -1.133984890803889e+00 -1.133984890802284e+00 1.60538e-12 5.21061e-11 3 -1.857079018404493e+00 -1.857079018409752e+00 5.25846e-12 9.39693e-12 ----------------------------------------------------------------------------------------------------- 2 Mo 1 4.134527078428421e+00 4.134527078440333e+00 1.19114e-11 7.13247e-10 2 4.670580665437048e+00 4.670580665434032e+00 3.01625e-12 4.77020e-10 3 -7.080335072918365e+00 -7.080335072927245e+00 8.88090e-12 2.70370e-10 ----------------------------------------------------------------------------------------------------- 3 Mo 1 2.662885683434983e+00 2.662885683427774e+00 7.20979e-12 8.31837e-11 2 -5.168347979563325e+00 -5.168347979567675e+00 4.34941e-12 1.50049e-10 3 6.323729515185602e+00 6.323729515188227e+00 2.62546e-12 1.84547e-10 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -4.627554172502546e+00 -4.627554172502768e+00 2.22933e-13 2.08141e-10 2 1.783165841418714e+00 1.783165841413706e+00 5.00777e-12 3.94227e-11 3 5.869359645889891e+00 5.869359645890692e+00 8.01137e-13 1.09601e-10 ----------------------------------------------------------------------------------------------------- 5 Mo 1 1.532222431772456e+00 1.532222431771895e+00 5.61329e-13 4.02087e-10 2 6.065851664703300e-01 6.065851664638464e-01 6.48359e-12 3.09345e-11 3 3.782488736789415e-01 3.782488736822158e-01 3.27433e-12 5.06900e-10 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.565925996514006e+00 -1.565925996515204e+00 1.19793e-12 6.84808e-11 2 -3.259160432788305e+00 -3.259160432790777e+00 2.47224e-12 1.47473e-11 3 -2.475478429326870e+00 -2.475478429311500e+00 1.53704e-11 1.00724e-10 ----------------------------------------------------------------------------------------------------- 7 Mo 1 1.767386373955392e+00 1.767386373955825e+00 4.32987e-13 9.26708e-11 2 5.562683439270688e-01 5.562683439305687e-01 3.49987e-12 5.51931e-11 3 -3.882781082326406e+00 -3.882781082322333e+00 4.07363e-12 1.00032e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 3.450101584850635e+00 3.450101584818350e+00 3.22848e-11 6.88480e-11 2 -3.142476096349886e+00 -3.142476096385682e+00 3.57963e-11 3.42819e-11 3 -3.559151482209312e+00 -3.559151482196517e+00 1.27951e-11 5.99645e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -4.966218038373069e+00 -4.966218038387024e+00 1.39551e-11 3.84093e-11 2 -1.671307271870747e+01 -1.671307271867859e+01 2.88800e-11 1.76801e-10 3 -1.196203796945158e+01 -1.196203796942048e+01 3.10951e-11 6.42721e-11 ----------------------------------------------------------------------------------------------------- 10 Mo 1 7.397249516926285e+00 7.397249516913691e+00 1.25944e-11 1.00181e-09 2 3.931000426470230e+00 3.931000426493865e+00 2.36349e-11 6.00635e-11 3 -3.825265654359931e+00 -3.825265654364603e+00 4.67226e-12 1.64769e-10 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -9.268992459063195e+00 -9.268992459036776e+00 2.64198e-11 1.85031e-10 2 4.443078748444248e+00 4.443078748421663e+00 2.25846e-11 2.31250e-10 3 -1.170908854225899e+01 -1.170908854225043e+01 8.55849e-12 1.50827e-10 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -2.647337020977923e+00 -2.647337020980749e+00 2.82574e-12 1.11039e-10 2 1.335422192629563e+01 1.335422192629453e+01 1.09424e-12 6.72529e-10 3 1.674761886199489e+01 1.674761886194756e+01 4.73328e-11 2.64613e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 7.624727499502031e-01 7.624727499425742e-01 7.62890e-12 1.62714e-10 2 -1.896474676634854e+00 -1.896474676623374e+00 1.14804e-11 1.96771e-10 3 1.427825769907548e+00 1.427825769902340e+00 5.20783e-12 6.73306e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -3.521832165042192e-02 -3.521832166419170e-02 1.37698e-11 4.35719e-11 2 -4.331141036247246e-01 -4.331141036142895e-01 1.04351e-11 4.49701e-11 3 8.309890592951025e-01 8.309890593005120e-01 5.40956e-12 4.65932e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 -1.517735146759255e+00 -1.517735146750082e+00 9.17333e-12 1.58426e-10 2 3.762723000977247e+00 3.762723000971517e+00 5.73008e-12 6.41385e-11 3 3.962373979845707e+00 3.962373979852387e+00 6.67955e-12 8.15904e-10 ----------------------------------------------------------------------------------------------------- 16 Mo 1 -2.866951206961613e+00 -2.866951206951172e+00 1.04414e-11 1.67173e-09 * 2 -1.071653496082176e+00 -1.071653496077379e+00 4.79727e-12 9.84848e-11 3 -3.836139673265091e+00 -3.836139673250541e+00 1.45493e-11 9.41358e-11 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -2.653926831885944e+00 -2.653926831900497e+00 1.45532e-11 6.43698e-10 2 8.014397863780404e-01 8.014397863855920e-01 7.55163e-12 3.40582e-11 3 -4.599935969293914e+00 -4.599935969272492e+00 2.14220e-11 5.73852e-11 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -7.029209451793047e+00 -7.029209451920449e+00 1.27402e-10 9.26767e-10 2 -9.936561134510127e+00 -9.936561134407654e+00 1.02473e-10 6.99288e-10 3 2.327997559690538e+00 2.327997559768396e+00 7.78586e-11 1.25588e-10 ----------------------------------------------------------------------------------------------------- 19 Mo 1 4.890221939575121e+00 4.890221939585846e+00 1.07248e-11 1.07882e-10 2 1.965770998527516e-01 1.965770998482831e-01 4.46851e-12 1.42605e-10 3 2.807548223107705e+00 2.807548223088780e+00 1.89253e-11 9.87184e-11 ----------------------------------------------------------------------------------------------------- 20 Mo 1 -1.275443815831211e+00 -1.275443815820536e+00 1.06750e-11 1.59566e-10 2 4.800316274551772e-01 4.800316274474024e-01 7.77484e-12 4.71904e-11 3 1.067967852331433e+00 1.067967852326305e+00 5.12790e-12 8.53420e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -9.531290015351045e+00 -9.531290015338842e+00 1.22036e-11 2.45738e-10 2 -5.319770537476937e+00 -5.319770537477791e+00 8.54428e-13 1.32987e-10 3 4.549633315073017e-01 4.549633315036723e-01 3.62943e-12 1.32406e-10 ----------------------------------------------------------------------------------------------------- 22 Mo 1 9.934589357810239e+00 9.934589357811708e+00 1.46905e-12 4.30163e-10 2 9.335503442076741e+00 9.335503442130571e+00 5.38307e-11 1.27681e-10 3 -8.955643356709984e+00 -8.955643356671684e+00 3.83000e-11 2.77769e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 2.737939925530086e+00 2.737939925495964e+00 3.41225e-11 8.95120e-11 2 -6.655332941692052e+00 -6.655332941688823e+00 3.22942e-12 3.32911e-10 3 5.735191670440867e+00 5.735191670468663e+00 2.77964e-11 1.52342e-09 * ----------------------------------------------------------------------------------------------------- 24 Mo 1 -7.282635310229595e+00 -7.282635310186374e+00 4.32205e-11 5.20117e-11 2 4.560034753235120e+00 4.560034753224866e+00 1.02549e-11 1.29387e-10 3 6.162844840598023e+00 6.162844840552991e+00 4.50324e-11 1.78680e-10 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -3.451111530252791e+00 -3.451111530253050e+00 2.58016e-13 9.35141e-11 2 -2.660409494567520e+00 -2.660409494574417e+00 6.89671e-12 3.24442e-10 3 -2.877882936898389e+00 -2.877882936877481e+00 2.09082e-11 1.43277e-10 ----------------------------------------------------------------------------------------------------- 26 Mo 1 1.730243553445393e+00 1.730243553397393e+00 4.80003e-11 5.63425e-10 2 6.610143214665858e+00 6.610143214721297e+00 5.54383e-11 1.02082e-09 3 -5.107646980750618e+00 -5.107646980710155e+00 4.04636e-11 1.01688e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.865449175754367e+00 2.865449175770865e+00 1.64988e-11 3.21516e-10 2 -5.436154525075467e+00 -5.436154525141949e+00 6.64819e-11 1.60655e-10 3 6.848332018800152e+00 6.848332018775125e+00 2.50271e-11 9.87638e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 -2.387437187755321e+00 -2.387437187767525e+00 1.22045e-11 6.02860e-11 2 2.670924553590615e+00 2.670924553559489e+00 3.11258e-11 1.23722e-10 3 1.141918085486705e+00 1.141918085511867e+00 2.51623e-11 1.14430e-10 ----------------------------------------------------------------------------------------------------- 29 Mo 1 1.841805887747411e+01 1.841805887766435e+01 1.90241e-10 2.31689e-09 * 2 7.848605127914201e+00 7.848605127727399e+00 1.86802e-10 2.28034e-10 3 8.787059944156441e+00 8.787059944096958e+00 5.94831e-11 4.61142e-10 ----------------------------------------------------------------------------------------------------- 30 Mo 1 2.343583026434827e+00 2.343583026393859e+00 4.09672e-11 4.53432e-10 2 -1.712172150857536e+00 -1.712172150873767e+00 1.62306e-11 5.66043e-11 3 3.195211778825627e+00 3.195211778828515e+00 2.88836e-12 1.26667e-09 * ----------------------------------------------------------------------------------------------------- 31 Mo 1 -2.192310704654468e+00 -2.192310704611109e+00 4.33582e-11 9.76588e-11 2 2.167934325749615e-01 2.167934325785375e-01 3.57597e-12 2.33051e-11 3 -1.941925769843046e+00 -1.941925769834971e+00 8.07465e-12 2.38977e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 9.467649084297802e-01 9.467649084806081e-01 5.08279e-11 2.07236e-10 2 -1.288991978449703e+00 -1.288991978456736e+00 7.03326e-12 1.44278e-10 3 -3.987890727254844e-01 -3.987890727192983e-01 6.18611e-12 5.15983e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 3.90983e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cu Mo | a0 = 3.93174148122098 | (Configuration in file "config-CuMo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 5.372079041642620e-01 5.372079041807790e-01 1.65170e-11 3.22179e-10 2 3.632032943319774e-01 3.632032943269493e-01 5.02809e-12 2.17824e-10 3 7.143379547494099e-01 7.143379547390216e-01 1.03882e-11 1.88761e-11 ----------------------------------------------------------------------------------------------------- 2 Mo 1 2.246344255620629e+00 2.246344255671077e+00 5.04481e-11 6.78471e-11 2 -2.728160887178221e+00 -2.728160887199488e+00 2.12670e-11 5.49438e-10 3 -5.124543333648223e-01 -5.124543333550573e-01 9.76497e-12 7.99767e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -7.496702030530845e-01 -7.496702030897768e-01 3.66923e-11 5.23713e-10 2 6.010952693066620e-01 6.010952692789989e-01 2.76631e-11 1.72460e-10 3 -1.016575182991397e+00 -1.016575182962776e+00 2.86211e-11 1.70720e-08 * ----------------------------------------------------------------------------------------------------- 4 Mo 1 -1.830033380562689e+00 -1.830033380555075e+00 7.61413e-12 2.59376e-10 2 -2.816129146221516e+00 -2.816129146209153e+00 1.23626e-11 3.36531e-11 3 1.921060952591158e+00 1.921060952586447e+00 4.71068e-12 5.37721e-11 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -1.138646383470628e+00 -1.138646383467195e+00 3.43237e-12 2.39312e-09 * 2 6.267713752559710e-01 6.267713752561859e-01 2.14828e-13 6.36468e-11 3 -7.142781307931588e-01 -7.142781307888267e-01 4.33209e-12 5.73113e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.280228079872831e+00 -1.280228079897316e+00 2.44846e-11 8.11136e-11 2 1.914843097391338e-01 1.914843097489202e-01 9.78639e-12 4.06050e-11 3 9.430650265378507e-01 9.430650265128728e-01 2.49779e-11 1.45308e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.925504196966274e+00 1.925504196980864e+00 1.45901e-11 3.39133e-10 2 -2.824817855085137e-01 -2.824817854545771e-01 5.39366e-11 3.67489e-10 3 6.308838227395516e-01 6.308838227425968e-01 3.04523e-12 1.99806e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 5.271124471027031e-01 5.271124471861397e-01 8.34366e-11 8.59732e-10 2 2.254440449838056e+00 2.254440449855242e+00 1.71863e-11 8.64202e-11 3 2.249424129216934e-01 2.249424129377766e-01 1.60832e-11 7.29767e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -1.513634846639953e+00 -1.513634846630191e+00 9.76197e-12 6.22284e-11 2 3.875867200965733e+00 3.875867200971364e+00 5.63150e-12 4.41450e-09 * 3 -2.135509758244347e+00 -2.135509758255009e+00 1.06621e-11 8.31912e-12 ----------------------------------------------------------------------------------------------------- 10 Cu 1 2.020634994775901e+00 2.020634994862383e+00 8.64815e-11 2.81235e-10 2 -1.599114294486146e-01 -1.599114294496166e-01 1.00198e-12 2.60687e-10 3 -1.603473588686872e+00 -1.603473588693582e+00 6.70997e-12 9.32461e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -5.454549562084223e-01 -5.454549561884784e-01 1.99439e-11 4.26948e-10 2 -3.048008595651523e+00 -3.048008595626612e+00 2.49107e-11 2.78151e-10 3 -3.129786234415077e+00 -3.129786234295580e+00 1.19496e-10 6.94722e-10 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -2.915631753107708e+00 -2.915631753107980e+00 2.71783e-13 8.62133e-11 2 1.806187761046714e-01 1.806187761106480e-01 5.97658e-12 2.76789e-10 3 2.116044955906398e+00 2.116044955886739e+00 1.96585e-11 4.51150e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 9.144416841860153e-01 9.144416842265293e-01 4.05139e-11 8.74017e-10 2 7.559707563919060e-01 7.559707563662351e-01 2.56709e-11 5.29175e-10 3 4.705281280119920e-01 4.705281279701863e-01 4.18057e-11 2.03744e-10 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -6.448786782487447e-01 -6.448786782931970e-01 4.44523e-11 2.62880e-10 2 5.126290962440713e-01 5.126290962624717e-01 1.84004e-11 1.27986e-10 3 -4.933158001940302e-01 -4.933158001677803e-01 2.62498e-11 2.96503e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -1.166127932472564e+00 -1.166127932519594e+00 4.70306e-11 2.59858e-10 2 -1.726362481696869e+00 -1.726362481651158e+00 4.57112e-11 2.26160e-10 3 5.461093218701264e-01 5.461093218847416e-01 1.46152e-11 2.32925e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 2.006630738445048e+00 2.006630738483721e+00 3.86735e-11 2.32626e-10 2 5.606819920930646e-01 5.606819921142191e-01 2.11545e-11 1.67641e-10 3 -3.581492808518535e-01 -3.581492808556949e-01 3.84143e-12 2.29142e-09 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 -2.939587499600448e-01 -2.939587499736501e-01 1.36053e-11 2.94663e-11 2 -5.863535907939330e-01 -5.863535907520162e-01 4.19168e-11 2.42058e-10 3 -1.080021867802916e-01 -1.080021867531330e-01 2.71587e-11 1.15207e-10 ----------------------------------------------------------------------------------------------------- 18 Mo 1 3.707746681006685e+00 3.707746681023000e+00 1.63149e-11 4.80782e-10 2 -9.786479086003177e-01 -9.786479086581643e-01 5.78466e-11 7.37895e-10 3 -1.776387684408848e+00 -1.776387684413286e+00 4.43756e-12 3.82589e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -1.250682105664916e+00 -1.250682105668770e+00 3.85403e-12 2.04335e-10 2 -3.539049434265191e-01 -3.539049434418873e-01 1.53682e-11 5.54928e-10 3 1.729382104328951e+00 1.729382104317125e+00 1.18259e-11 1.25205e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.204494337497843e+00 -3.204494337477938e+00 1.99050e-11 1.00598e-10 2 -4.767774042629948e+00 -4.767774042582975e+00 4.69731e-11 4.47993e-10 3 2.485774838125252e+00 2.485774838119963e+00 5.28866e-12 1.22046e-09 ----------------------------------------------------------------------------------------------------- 21 Mo 1 1.862604845251002e+00 1.862604845209631e+00 4.13707e-11 3.37642e-10 2 -9.009385391930569e-02 -9.009385392681930e-02 7.51361e-12 1.54138e-10 3 1.129063390227769e+00 1.129063390210041e+00 1.77278e-11 1.50323e-08 * ----------------------------------------------------------------------------------------------------- 22 Cu 1 -1.313802100550328e+00 -1.313802100542955e+00 7.37277e-12 6.92344e-11 2 -2.622585422626791e-01 -2.622585422583510e-01 4.32809e-12 2.18576e-11 3 1.899882635474069e-01 1.899882635475334e-01 1.26482e-13 1.01030e-09 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.241814912693039e+00 -1.241814912796930e+00 1.03892e-10 3.24411e-10 2 1.285297054748442e+00 1.285297054778915e+00 3.04730e-11 1.62172e-10 3 -1.123655771042944e+00 -1.123655771049969e+00 7.02571e-12 9.66136e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 7.955368598851100e-01 7.955368598153324e-01 6.97776e-11 2.99298e-10 2 -2.302399257859846e-01 -2.302399258034614e-01 1.74768e-11 6.36086e-10 3 -1.339148019393170e+00 -1.339148019380224e+00 1.29463e-11 5.16084e-09 * ----------------------------------------------------------------------------------------------------- 25 Mo 1 -1.794270444745920e+00 -1.794270444755364e+00 9.44356e-12 3.68797e-10 2 3.505319592641895e+00 3.505319592597867e+00 4.40279e-11 6.83805e-10 3 -1.857188451497945e+00 -1.857188451515145e+00 1.72000e-11 4.67532e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -4.507375621691274e-01 -4.507375621656587e-01 3.46867e-12 6.64513e-09 * 2 9.326105884104842e-01 9.326105884144059e-01 3.92175e-12 3.13607e-09 * 3 2.138320096698084e+00 2.138320096677885e+00 2.01990e-11 2.34026e-11 ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.886006194403194e+00 2.886006194392489e+00 1.07052e-11 2.32198e-10 2 4.570220365348441e+00 4.570220365306635e+00 4.18066e-11 2.71797e-10 3 1.809668696269391e+00 1.809668696242593e+00 2.67983e-11 3.80788e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 8.451370078311964e-01 8.451370077644952e-01 6.67012e-11 9.95038e-11 2 -8.248546014656999e-01 -8.248546014678134e-01 2.11353e-12 2.89689e-10 3 -8.308776318345306e-01 -8.308776318567129e-01 2.21824e-11 1.61552e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 3.159829330683002e+00 3.159829330655244e+00 2.77578e-11 7.80695e-10 2 1.499332256814993e-01 1.499332256803252e-01 1.17409e-12 5.25400e-10 3 1.307662986184656e+00 1.307662985976685e+00 2.07971e-10 2.88658e-10 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -1.201159549586819e+00 -1.201159549555536e+00 3.12828e-11 8.26443e-09 * 2 9.764520669129867e-02 9.764520666605783e-02 2.52408e-11 7.89849e-09 * 3 4.347912566931226e-01 4.347912566622369e-01 3.08857e-11 1.74940e-08 * ----------------------------------------------------------------------------------------------------- 31 Cu 1 -4.354438031427006e-01 -4.354438031350367e-01 7.66393e-12 1.58582e-09 2 -8.365574081579509e-01 -8.365574080774253e-01 8.05256e-11 8.42732e-10 3 -4.624616758329969e-01 -4.624616758378070e-01 4.81010e-12 4.29464e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 -4.640673606736565e-01 -4.640673607952380e-01 1.21581e-10 6.38332e-10 2 -7.720494110457098e-01 -7.720494110290842e-01 1.66256e-11 3.52804e-10 3 -1.330360477070529e+00 -1.330360477045502e+00 2.50271e-11 9.28071e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 2.61991e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.29820e-10 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 5.29820e-10 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.