!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 3.04211e-11 2 -5.595296716290147e-01 -5.595296716695118e-01 4.04972e-11 4.79939e-10 3 -8.170858982559593e-01 -8.170858982616539e-01 5.69456e-12 8.60145e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.230222773076286e+00 -2.230222773084606e+00 8.32090e-12 7.30651e-11 2 2.177954410149321e+00 2.177954410167454e+00 1.81326e-11 4.92313e-11 3 5.775715168072090e-01 5.775715168144511e-01 7.24210e-12 1.29927e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.194280995221832e+00 1.194280995218189e+00 3.64309e-12 9.62552e-10 2 3.786803112373257e-01 3.786803112154559e-01 2.18698e-11 1.41706e-10 3 -4.266925184799288e-01 -4.266925184805476e-01 6.18727e-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 1.29891e-10 3 9.550672298754257e-01 9.550672298276524e-01 4.77733e-11 7.90528e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.031674698953635e+00 1.031674698940148e+00 1.34874e-11 6.14496e-10 2 -2.212814707937301e+00 -2.212814707941352e+00 4.05143e-12 5.20837e-11 3 5.120031230436898e-01 5.120031230424702e-01 1.21958e-12 1.15427e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.184312462041110e-01 1.184312461719079e-01 3.22031e-11 1.30627e-10 2 1.095462408052195e+00 1.095462408061657e+00 9.46154e-12 1.42089e-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 3.52317e-10 2 -3.122530937432715e+00 -3.122530937420914e+00 1.18017e-11 2.53114e-10 3 -3.229736316059742e+00 -3.229736316082069e+00 2.23270e-11 6.46657e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.152251646988603e+00 -2.152251647019154e+00 3.05511e-11 3.87624e-10 2 -7.771367267199103e-01 -7.771367266897926e-01 3.01177e-11 2.21180e-10 3 -7.346892479901279e-01 -7.346892480334327e-01 4.33048e-11 7.77677e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.278453541665274e-02 -1.278453541478409e-02 1.86865e-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 1.06277e-11 1.62317e-10 2 1.373322515009619e+00 1.373322514995362e+00 1.42566e-11 1.45626e-10 3 -1.513021895596834e+00 -1.513021895602360e+00 5.52647e-12 3.08523e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.660991653591159e-01 -3.660991653816840e-01 2.25681e-11 4.69396e-11 2 -1.526232330272731e+00 -1.526232330248883e+00 2.38485e-11 5.65201e-11 3 3.822280201805453e-01 3.822280202302468e-01 4.97015e-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 6.709628035800834e-01 7.41851e-12 7.71541e-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 4.33165e-11 3 -3.321806483038283e+00 -3.321806483023558e+00 1.47251e-11 3.58595e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.439247597395563e-01 2.439247597100974e-01 2.94589e-11 5.76058e-11 2 9.730162697087392e-01 9.730162697051802e-01 3.55904e-12 1.02572e-11 3 -1.608122751859249e-01 -1.608122751868370e-01 9.12076e-13 3.32421e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.981313010537143e+00 2.981313010574546e+00 3.74030e-11 4.55283e-10 2 -1.424094664829898e+00 -1.424094664786771e+00 4.31268e-11 1.07770e-09 3 1.239371695794727e+00 1.239371695856264e+00 6.15379e-11 3.26595e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.345763410492010e+00 1.345763410487957e+00 4.05254e-12 2.66366e-10 2 2.082462518586004e+00 2.082462518586583e+00 5.79092e-13 2.92597e-09 * 3 1.631425004755074e+00 1.631425004735149e+00 1.99245e-11 6.34774e-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 -4.965882630454116e-01 2.60557e-11 2.56682e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.775174184906471e-01 6.775174184815143e-01 9.13281e-12 1.19632e-10 2 1.068562600786647e+00 1.068562600792577e+00 5.93015e-12 1.67021e-09 * 3 -2.710240842324951e-01 -2.710240842469995e-01 1.45043e-11 1.47562e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.306007774676511e-01 5.306007774397666e-01 2.78845e-11 1.75011e-09 * 2 2.035763690347187e-01 2.035763690259829e-01 8.73571e-12 1.69202e-10 3 -2.419492969984781e-01 -2.419492969915679e-01 6.91017e-12 1.70606e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.573111725844006e-01 1.573111725770180e-01 7.38257e-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 1.76605e-11 2.19058e-11 2 3.124655673943400e+00 3.124655673885465e+00 5.79350e-11 4.39790e-10 3 2.741324739131370e+00 2.741324739159445e+00 2.80753e-11 3.65388e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.649645958552627e-01 -6.649645958605757e-01 5.31297e-12 1.02807e-10 2 4.975395639967177e-01 4.975395640411112e-01 4.43935e-11 1.03569e-10 3 -5.934433728173728e-01 -5.934433728174676e-01 9.48130e-14 6.75179e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.480218296622066e-01 4.480218296295013e-01 3.27053e-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 1.36270e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.820532642609238e+00 -1.820532642616489e+00 7.25064e-12 9.84373e-11 2 -1.111381064727876e+00 -1.111381064726436e+00 1.43929e-12 1.19573e-08 * 3 2.132989883700016e-01 2.132989883645920e-01 5.40951e-12 3.37205e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.034976073007342e+00 -1.034976073000159e+00 7.18292e-12 9.85476e-11 2 1.595437480328280e+00 1.595437480338328e+00 1.00480e-11 4.85433e-10 3 -2.037243466497685e+00 -2.037243466551593e+00 5.39084e-11 3.92328e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.081309037687937e+00 2.081309037700810e+00 1.28728e-11 2.79922e-09 * 2 -3.762635226082302e+00 -3.762635226021751e+00 6.05502e-11 3.53599e-10 3 1.498109000132435e+00 1.498109000167865e+00 3.54305e-11 1.07796e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.666025891315466e+00 -1.666025891311050e+00 4.41647e-12 3.48888e-09 * 2 1.770745415273240e+00 1.770745415270502e+00 2.73825e-12 8.27971e-11 3 -3.258037720032889e-01 -3.258037719709889e-01 3.22999e-11 6.54956e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.050777164261200e+00 -1.050777164279338e+00 1.81370e-11 1.05963e-09 2 -9.031986880116927e-01 -9.031986880122858e-01 5.93081e-13 4.44357e-10 3 1.872392797737454e-01 1.872392798729485e-01 9.92031e-11 5.45445e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -2.931839070576408e-01 -2.931839070482560e-01 9.38477e-12 4.93228e-11 2 8.245221346617833e-01 8.245221346706655e-01 8.88223e-12 5.58621e-11 3 5.521839231247934e-01 5.521839231233123e-01 1.48104e-12 8.19096e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 7.780475391011960e-01 7.780475390785101e-01 2.26859e-11 9.63082e-11 2 -9.806249194271683e-01 -9.806249194066402e-01 2.05281e-11 1.25360e-09 3 7.261834271869416e-01 7.261834271915597e-01 4.61808e-12 3.86857e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.244235884279074e+00 1.244235884307185e+00 2.81113e-11 1.02915e-10 2 9.874480543589110e-01 9.874480543636133e-01 4.70224e-12 4.54905e-10 3 1.235876137956030e+00 1.235876137957132e+00 1.10245e-12 9.80458e-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 1.63913e-12 4.63811e-11 2 -1.133984890803889e+00 -1.133984890802284e+00 1.60538e-12 5.21057e-11 3 -1.857079018404493e+00 -1.857079018409752e+00 5.25890e-12 9.39693e-12 ----------------------------------------------------------------------------------------------------- 2 Mo 1 4.134527078428421e+00 4.134527078440333e+00 1.19114e-11 7.13247e-10 2 4.670580665437048e+00 4.670580665434033e+00 3.01448e-12 4.77024e-10 3 -7.080335072918365e+00 -7.080335072927247e+00 8.88267e-12 2.70370e-10 ----------------------------------------------------------------------------------------------------- 3 Mo 1 2.662885683434983e+00 2.662885683427774e+00 7.20979e-12 8.31837e-11 2 -5.168347979563325e+00 -5.168347979567677e+00 4.35119e-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 1.783165841413707e+00 5.00733e-12 3.94227e-11 3 5.869359645889891e+00 5.869359645890692e+00 8.01137e-13 1.09605e-10 ----------------------------------------------------------------------------------------------------- 5 Mo 1 1.532222431772456e+00 1.532222431771895e+00 5.61329e-13 4.02087e-10 2 6.065851664703300e-01 6.065851664638463e-01 6.48370e-12 3.09350e-11 3 3.782488736789415e-01 3.782488736822158e-01 3.27433e-12 5.06900e-10 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.565925996514006e+00 -1.565925996515204e+00 1.19837e-12 6.84808e-11 2 -3.259160432788305e+00 -3.259160432790777e+00 2.47224e-12 1.47455e-11 3 -2.475478429326870e+00 -2.475478429311500e+00 1.53704e-11 1.00724e-10 ----------------------------------------------------------------------------------------------------- 7 Mo 1 1.767386373955392e+00 1.767386373955825e+00 4.33431e-13 9.26708e-11 2 5.562683439270688e-01 5.562683439305689e-01 3.50009e-12 5.51935e-11 3 -3.882781082326406e+00 -3.882781082322333e+00 4.07363e-12 1.00033e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 3.450101584850635e+00 3.450101584818351e+00 3.22840e-11 6.88480e-11 2 -3.142476096349886e+00 -3.142476096385683e+00 3.57971e-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 -1.671307271867860e+01 2.88765e-11 1.76797e-10 3 -1.196203796945158e+01 -1.196203796942048e+01 3.10916e-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 -9.268992459036774e+00 2.64215e-11 1.85036e-10 2 4.443078748444248e+00 4.443078748421663e+00 2.25846e-11 2.31250e-10 3 -1.170908854225899e+01 -1.170908854225043e+01 8.55849e-12 1.50834e-10 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -2.647337020977923e+00 -2.647337020980749e+00 2.82663e-12 1.11039e-10 2 1.335422192629563e+01 1.335422192629454e+01 1.09068e-12 6.72543e-10 3 1.674761886199489e+01 1.674761886194756e+01 4.73328e-11 2.64613e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 7.624727499502031e-01 7.624727499425744e-01 7.62868e-12 1.62715e-10 2 -1.896474676634854e+00 -1.896474676623374e+00 1.14799e-11 1.96771e-10 3 1.427825769907548e+00 1.427825769902340e+00 5.20806e-12 6.73308e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -3.521832165042192e-02 -3.521832166419171e-02 1.37698e-11 4.35719e-11 2 -4.331141036247246e-01 -4.331141036142895e-01 1.04351e-11 4.49701e-11 3 8.309890592951025e-01 8.309890593005121e-01 5.40967e-12 4.65937e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 -1.517735146759255e+00 -1.517735146750082e+00 9.17333e-12 1.58426e-10 2 3.762723000977247e+00 3.762723000971518e+00 5.72919e-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 1.04405e-11 1.67173e-09 * 2 -1.071653496082176e+00 -1.071653496077379e+00 4.79705e-12 9.84863e-11 3 -3.836139673265091e+00 -3.836139673250541e+00 1.45493e-11 9.41367e-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 3.40584e-11 3 -4.599935969293914e+00 -4.599935969272495e+00 2.14184e-11 5.73834e-11 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -7.029209451793047e+00 -7.029209451920451e+00 1.27404e-10 9.26764e-10 2 -9.936561134510127e+00 -9.936561134407656e+00 1.02471e-10 6.99297e-10 3 2.327997559690538e+00 2.327997559768400e+00 7.78617e-11 1.25591e-10 ----------------------------------------------------------------------------------------------------- 19 Mo 1 4.890221939575121e+00 4.890221939585847e+00 1.07256e-11 1.07875e-10 2 1.965770998527516e-01 1.965770998482831e-01 4.46851e-12 1.42605e-10 3 2.807548223107705e+00 2.807548223088785e+00 1.89200e-11 9.87139e-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 5.12768e-12 8.53426e-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 4.549633315036724e-01 3.62932e-12 1.32406e-10 ----------------------------------------------------------------------------------------------------- 22 Mo 1 9.934589357810239e+00 9.934589357811710e+00 1.47082e-12 4.30154e-10 2 9.335503442076741e+00 9.335503442130571e+00 5.38307e-11 1.27681e-10 3 -8.955643356709984e+00 -8.955643356671683e+00 3.83018e-11 2.77771e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 2.737939925530086e+00 2.737939925495964e+00 3.41225e-11 8.95146e-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 -7.282635310186373e+00 4.32214e-11 5.20091e-11 2 4.560034753235120e+00 4.560034753224867e+00 1.02531e-11 1.29385e-10 3 6.162844840598023e+00 6.162844840552992e+00 4.50306e-11 1.78678e-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 2.09086e-11 1.43279e-10 ----------------------------------------------------------------------------------------------------- 26 Mo 1 1.730243553445393e+00 1.730243553397393e+00 4.80000e-11 5.63426e-10 2 6.610143214665858e+00 6.610143214721294e+00 5.54357e-11 1.02082e-09 3 -5.107646980750618e+00 -5.107646980710156e+00 4.04627e-11 1.01691e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.865449175754367e+00 2.865449175770865e+00 1.64988e-11 3.21516e-10 2 -5.436154525075467e+00 -5.436154525141950e+00 6.64828e-11 1.60659e-10 3 6.848332018800152e+00 6.848332018775125e+00 2.50271e-11 9.87638e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 -2.387437187755321e+00 -2.387437187767524e+00 1.22036e-11 6.02869e-11 2 2.670924553590615e+00 2.670924553559490e+00 3.11249e-11 1.23722e-10 3 1.141918085486705e+00 1.141918085511866e+00 2.51619e-11 1.14431e-10 ----------------------------------------------------------------------------------------------------- 29 Mo 1 1.841805887747411e+01 1.841805887766435e+01 1.90248e-10 2.31687e-09 * 2 7.848605127914201e+00 7.848605127727399e+00 1.86802e-10 2.28038e-10 3 8.787059944156441e+00 8.787059944096956e+00 5.94849e-11 4.61148e-10 ----------------------------------------------------------------------------------------------------- 30 Mo 1 2.343583026434827e+00 2.343583026393860e+00 4.09668e-11 4.53434e-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 -2.192310704611108e+00 4.33595e-11 9.76557e-11 2 2.167934325749615e-01 2.167934325785375e-01 3.57597e-12 2.33051e-11 3 -1.941925769843046e+00 -1.941925769834972e+00 8.07421e-12 2.38977e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 9.467649084297802e-01 9.467649084806083e-01 5.08281e-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 = ----------------------- = 3.90984e-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 3.22178e-10 2 3.632032943319774e-01 3.632032943269493e-01 5.02809e-12 2.17824e-10 3 7.143379547494099e-01 7.143379547390218e-01 1.03880e-11 1.88761e-11 ----------------------------------------------------------------------------------------------------- 2 Mo 1 2.246344255620629e+00 2.246344255671087e+00 5.04574e-11 6.78564e-11 2 -2.728160887178221e+00 -2.728160887199488e+00 2.12674e-11 5.49436e-10 3 -5.124543333648223e-01 -5.124543333550576e-01 9.76463e-12 7.99766e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -7.496702030530845e-01 -7.496702030897771e-01 3.66925e-11 5.23713e-10 2 6.010952693066620e-01 6.010952692789990e-01 2.76630e-11 1.72459e-10 3 -1.016575182991397e+00 -1.016575182962776e+00 2.86211e-11 1.70720e-08 * ----------------------------------------------------------------------------------------------------- 4 Mo 1 -1.830033380562689e+00 -1.830033380555075e+00 7.61391e-12 2.59376e-10 2 -2.816129146221516e+00 -2.816129146209153e+00 1.23626e-11 3.36531e-11 3 1.921060952591158e+00 1.921060952586448e+00 4.71023e-12 5.37721e-11 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -1.138646383470628e+00 -1.138646383467195e+00 3.43237e-12 2.39312e-09 * 2 6.267713752559710e-01 6.267713752561861e-01 2.15050e-13 6.36468e-11 3 -7.142781307931588e-01 -7.142781307888270e-01 4.33187e-12 5.73113e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.280228079872831e+00 -1.280228079897316e+00 2.44851e-11 8.11136e-11 2 1.914843097391338e-01 1.914843097489203e-01 9.78645e-12 4.06050e-11 3 9.430650265378507e-01 9.430650265128731e-01 2.49777e-11 1.45308e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.925504196966274e+00 1.925504196980864e+00 1.45901e-11 3.39132e-10 2 -2.824817855085137e-01 -2.824817854545771e-01 5.39365e-11 3.67489e-10 3 6.308838227395516e-01 6.308838227425968e-01 3.04523e-12 1.99807e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 5.271124471027031e-01 5.271124471861396e-01 8.34365e-11 8.59731e-10 2 2.254440449838056e+00 2.254440449855243e+00 1.71867e-11 8.64215e-11 3 2.249424129216934e-01 2.249424129377767e-01 1.60833e-11 7.29767e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -1.513634846639953e+00 -1.513634846630191e+00 9.76152e-12 6.22289e-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 8.64819e-11 2.81233e-10 2 -1.599114294486146e-01 -1.599114294496166e-01 1.00200e-12 2.60687e-10 3 -1.603473588686872e+00 -1.603473588693582e+00 6.71041e-12 9.32461e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -5.454549562084223e-01 -5.454549561884787e-01 1.99436e-11 4.26948e-10 2 -3.048008595651523e+00 -3.048008595626613e+00 2.49103e-11 2.78150e-10 3 -3.129786234415077e+00 -3.129786234295581e+00 1.19496e-10 6.94722e-10 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -2.915631753107708e+00 -2.915631753107981e+00 2.72671e-13 8.62124e-11 2 1.806187761046714e-01 1.806187761106480e-01 5.97658e-12 2.76789e-10 3 2.116044955906398e+00 2.116044955886736e+00 1.96612e-11 4.51155e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 9.144416841860153e-01 9.144416842265295e-01 4.05141e-11 8.74018e-10 2 7.559707563919060e-01 7.559707563662353e-01 2.56707e-11 5.29175e-10 3 4.705281280119920e-01 4.705281279701864e-01 4.18056e-11 2.03744e-10 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -6.448786782487447e-01 -6.448786782931972e-01 4.44526e-11 2.62880e-10 2 5.126290962440713e-01 5.126290962624719e-01 1.84006e-11 1.27986e-10 3 -4.933158001940302e-01 -4.933158001677805e-01 2.62497e-11 2.96504e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -1.166127932472564e+00 -1.166127932519594e+00 4.70306e-11 2.59859e-10 2 -1.726362481696869e+00 -1.726362481651158e+00 4.57108e-11 2.26159e-10 3 5.461093218701264e-01 5.461093218847417e-01 1.46153e-11 2.32925e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 2.006630738445048e+00 2.006630738483721e+00 3.86735e-11 2.32627e-10 2 5.606819920930646e-01 5.606819921142192e-01 2.11546e-11 1.67641e-10 3 -3.581492808518535e-01 -3.581492808556949e-01 3.84143e-12 2.29142e-09 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 -2.939587499600448e-01 -2.939587499736500e-01 1.36052e-11 2.94662e-11 2 -5.863535907939330e-01 -5.863535907520162e-01 4.19168e-11 2.42058e-10 3 -1.080021867802916e-01 -1.080021867531330e-01 2.71586e-11 1.15207e-10 ----------------------------------------------------------------------------------------------------- 18 Mo 1 3.707746681006685e+00 3.707746681023000e+00 1.63158e-11 4.80782e-10 2 -9.786479086003177e-01 -9.786479086581643e-01 5.78466e-11 7.37894e-10 3 -1.776387684408848e+00 -1.776387684413286e+00 4.43801e-12 3.82590e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -1.250682105664916e+00 -1.250682105668771e+00 3.85447e-12 2.04335e-10 2 -3.539049434265191e-01 -3.539049434418873e-01 1.53682e-11 5.54928e-10 3 1.729382104328951e+00 1.729382104317125e+00 1.18254e-11 1.25205e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.204494337497843e+00 -3.204494337477937e+00 1.99059e-11 1.00600e-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 1.862604845209632e+00 4.13702e-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 6.92362e-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 3.24410e-10 2 1.285297054748442e+00 1.285297054778915e+00 3.04727e-11 1.62171e-10 3 -1.123655771042944e+00 -1.123655771049969e+00 7.02571e-12 9.66127e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 7.955368598851100e-01 7.955368598153317e-01 6.97783e-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 3.505319592597868e+00 4.40270e-11 6.83805e-10 3 -1.857188451497945e+00 -1.857188451515145e+00 1.72002e-11 4.67533e-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 2.138320096677886e+00 2.01981e-11 2.34035e-11 ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.886006194403194e+00 2.886006194392489e+00 1.07052e-11 2.32198e-10 2 4.570220365348441e+00 4.570220365306636e+00 4.18057e-11 2.71803e-10 3 1.809668696269391e+00 1.809668696242593e+00 2.67979e-11 3.80788e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 8.451370078311964e-01 8.451370077644954e-01 6.67010e-11 9.95038e-11 2 -8.248546014656999e-01 -8.248546014678134e-01 2.11353e-12 2.89690e-10 3 -8.308776318345306e-01 -8.308776318567132e-01 2.21826e-11 1.61552e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 3.159829330683002e+00 3.159829330655244e+00 2.77578e-11 7.80696e-10 2 1.499332256814993e-01 1.499332256803253e-01 1.17403e-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 -4.354438031350366e-01 7.66398e-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 -4.640673607952381e-01 1.21582e-10 6.38332e-10 2 -7.720494110457098e-01 -7.720494110290844e-01 1.66254e-11 3.52803e-10 3 -1.330360477070529e+00 -1.330360477045503e+00 2.50266e-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.