!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 Supported species : Al Au Si random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.025435447692871 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 7.324271824474101e-01 7.324271819379301e-01 5.09480e-10 2.04152e-09 2 -2.670443830587528e-01 -2.670443886035261e-01 5.54477e-09 2.53042e-08 * 3 -2.929006573025741e-01 -2.929006547838594e-01 2.51871e-09 1.35340e-08 * ----------------------------------------------------------------------------------------------------- 2 Al 1 -6.524545965205064e-01 -6.524545969815149e-01 4.61008e-10 3.93813e-09 2 3.291807862631374e-01 3.291807855851992e-01 6.77938e-10 2.75297e-09 3 2.946951073870221e-01 2.946951073258651e-01 6.11570e-11 2.35741e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 3.767042790562744e-01 3.767042790726775e-01 1.64031e-11 1.05889e-09 2 4.447821825930051e-02 4.447821815724890e-02 1.02052e-10 7.38822e-10 3 -5.678266828298305e-01 -5.678266827516119e-01 7.82187e-11 1.03763e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 3.258773152998795e-01 3.258773157194315e-01 4.19552e-10 1.14837e-09 2 1.196262453738140e+00 1.196262453721663e+00 1.64775e-11 1.42431e-09 3 5.498131269289482e-01 5.498131271205773e-01 1.91629e-10 4.42589e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 4.243385909167739e-01 4.243385909857514e-01 6.89775e-11 1.02577e-09 2 3.771850806363680e-01 3.771850795552684e-01 1.08110e-09 1.66157e-09 3 5.323662935455649e-01 5.323662935278766e-01 1.76883e-11 2.56154e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -1.022636828954233e+00 -1.022636829060124e+00 1.05891e-10 1.22070e-09 2 2.027279093531384e-01 2.027279093484988e-01 4.63965e-12 1.79370e-10 3 8.733753682831380e-01 8.733753682489331e-01 3.42049e-11 1.27295e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 4.442661530132123e-01 4.442661531699868e-01 1.56775e-10 1.82770e-09 2 -1.512984170770774e+00 -1.512984170773293e+00 2.51910e-12 1.92481e-09 3 -2.185404892866496e+00 -2.185404893099647e+00 2.33151e-10 2.53658e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.660103459458846e+00 -1.660103459673401e+00 2.14555e-10 2.47425e-09 2 -1.390338125052947e+00 -1.390338125782119e+00 7.29171e-10 4.02658e-10 3 -5.713332073773933e-01 -5.713332074207924e-01 4.33991e-11 1.28258e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -2.919697931151093e-01 -2.919697931577859e-01 4.26766e-11 6.26729e-10 2 -5.487372723894932e-01 -5.487372722250791e-01 1.64414e-10 8.92938e-10 3 4.512126989181260e-01 4.512126987409250e-01 1.77201e-10 2.20406e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -7.862340949423563e-01 -7.862340949199942e-01 2.23621e-11 2.39367e-09 2 1.551570041198357e+00 1.551570040864585e+00 3.33772e-10 1.30573e-09 3 -1.220157541469926e+00 -1.220157541259618e+00 2.10308e-10 1.53617e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.000151268074349e+00 -1.000151268026587e+00 4.77616e-11 4.45017e-10 2 -1.374430513376444e+00 -1.374430513232176e+00 1.44268e-10 1.13441e-10 3 1.706013859964524e+00 1.706013859988592e+00 2.40679e-11 9.98952e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 7.845810411597303e-01 7.845810411510890e-01 8.64131e-12 1.20237e-09 2 -2.401717508565430e-01 -2.401717456973183e-01 5.15922e-09 1.60638e-08 * 3 -7.410867877407683e-01 -7.410867863206312e-01 1.42014e-09 6.37864e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 2.376978559247080e-01 2.376978558825955e-01 4.21125e-11 5.98265e-10 2 -1.057649339156731e+00 -1.057649339272274e+00 1.15543e-10 1.89874e-09 3 -2.285760997691737e+00 -2.285760997799746e+00 1.08008e-10 3.70795e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -5.032313803681396e-01 -5.032313804383060e-01 7.01663e-11 7.74490e-10 2 -4.381483376349265e-01 -4.381483376269549e-01 7.97157e-12 6.44095e-10 3 7.757235693104260e-01 7.757235692273781e-01 8.30479e-11 2.13288e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.193373203448981e+00 2.193373203740897e+00 2.91916e-10 8.13815e-09 * 2 8.932677282502565e-01 8.932677280768465e-01 1.73410e-10 1.37106e-09 3 6.716165759245116e-01 6.716165761638524e-01 2.39341e-10 5.00766e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 1.273057461351924e+00 1.273057461129627e+00 2.22297e-10 7.76038e-10 2 1.452807138812411e+00 1.452807138975898e+00 1.63486e-10 2.46436e-09 3 8.362532642370040e-01 8.362532642497146e-01 1.27106e-11 3.67245e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.382155251120078e-02 2.382155176697225e-02 7.44229e-10 1.90142e-09 2 -5.766588111493167e-02 -5.766588121357901e-02 9.86473e-11 5.59709e-10 3 1.649349987716680e-01 1.649349986363860e-01 1.35282e-10 1.92174e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.929065443684306e-01 2.929065440184938e-01 3.49937e-10 3.13640e-09 2 5.659532703169508e-01 5.659532701748227e-01 1.42128e-10 2.33006e-09 3 2.757929902738409e-01 2.757929907869917e-01 5.13151e-10 2.77492e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 3.252494465110501e-01 3.252494465324590e-01 2.14089e-11 9.68158e-11 2 5.087715070490387e-01 5.087715070512857e-01 2.24698e-12 3.56330e-10 3 -5.261451279258020e-01 -5.261451278931542e-01 3.26479e-11 9.14206e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 6.463672642458494e-01 6.463672640251121e-01 2.20737e-10 1.11201e-09 2 4.818990716243908e-01 4.818990722650358e-01 6.40645e-10 2.09198e-09 3 -4.829299642465164e-01 -4.829299642479388e-01 1.42247e-12 2.10903e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.047619368471298e+00 -1.047619368206111e+00 2.65187e-10 1.36993e-09 2 7.365744296269627e-02 7.365744281316482e-02 1.49531e-10 8.01453e-10 3 1.010922545014282e+00 1.010922544895541e+00 1.18741e-10 2.62362e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 4.326898180597182e-01 4.326898179750689e-01 8.46492e-11 1.01228e-09 2 1.578659230655856e+00 1.578659230526996e+00 1.28860e-10 3.45447e-09 3 1.925175337799617e+00 1.925175337767195e+00 3.24221e-11 2.86958e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -6.846204670706396e-01 -6.846204670536054e-01 1.70343e-11 4.41588e-10 2 6.133958218788095e-01 6.133958221000819e-01 2.21272e-10 3.02343e-09 3 -5.458301823461987e-01 -5.458301823578752e-01 1.16764e-11 6.42263e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 2.191266923132544e-01 2.191266922301361e-01 8.31183e-11 1.65157e-09 2 -2.415794807991947e-01 -2.415794804721878e-01 3.27007e-10 1.56825e-09 3 -4.948110785459709e-01 -4.948110785366275e-01 9.34341e-12 5.74441e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.083480522672926e-01 -2.083480519621695e-01 3.05123e-10 7.41016e-10 2 -8.221238892332533e-01 -8.221238899248399e-01 6.91587e-10 1.10153e-09 3 4.760222195797187e-01 4.760222194431379e-01 1.36581e-10 2.45498e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.216906468745508e+00 -1.216906467474750e+00 1.27076e-09 2.22025e-09 2 1.136880009659088e+00 1.136880009190602e+00 4.68486e-10 3.26601e-09 3 -5.243035317750662e-01 -5.243035315976751e-01 1.77391e-10 4.97793e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 6.809974456805996e-01 6.809974456127266e-01 6.78730e-11 1.13306e-09 2 -2.219156490603635e+00 -2.219156491335159e+00 7.31524e-10 2.90924e-09 3 3.176635945818096e-01 3.176635926207081e-01 1.96110e-09 2.86212e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -7.631884701366609e-01 -7.631884701260934e-01 1.05675e-11 2.59285e-09 2 8.441810220629756e-01 8.441810221162384e-01 5.32627e-11 4.62017e-10 3 -5.449340759857945e-01 -5.449340759250806e-01 6.07139e-11 1.49965e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 8.450535653967102e-01 8.450535654397963e-01 4.30861e-11 6.19406e-09 2 -8.366917527609303e-01 -8.366917529139746e-01 1.53044e-10 9.74205e-10 3 7.517424819858943e-01 7.517424819888358e-01 2.94142e-12 2.55648e-08 * ----------------------------------------------------------------------------------------------------- 30 Al 1 -8.902594323865105e-01 -8.902594328263999e-01 4.39889e-10 1.05314e-09 2 -7.120674177067298e-01 -7.120674178734201e-01 1.66690e-10 7.28445e-10 3 -6.304641852017950e-02 -6.304641866913954e-02 1.48960e-10 3.93300e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -2.561269769762973e-01 -2.561269771958418e-01 2.19545e-10 1.04589e-09 2 -5.214849885266022e-01 -5.214849884439455e-01 8.26567e-11 3.21740e-09 3 -7.110202683737914e-01 -7.110202683980332e-01 2.42418e-11 5.01222e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 7.253152457820390e-01 7.253152457564522e-01 2.55868e-11 1.28914e-09 2 3.893970603209733e-01 3.893970603610771e-01 4.01038e-11 4.72073e-09 3 1.441673824919499e-01 1.441673827081852e-01 2.16235e-10 1.76517e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 3.12418e-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 = Au | a0 = 4.14988899230957 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 7.291314025890038e-01 7.291314027198861e-01 1.30882e-10 1.87224e-09 2 6.552869516667078e-01 6.552869510551518e-01 6.11556e-10 9.48636e-10 3 6.546887781775159e-01 6.546887781654945e-01 1.20214e-11 3.30879e-10 ----------------------------------------------------------------------------------------------------- 2 Au 1 2.392913839559095e+00 2.392913840234021e+00 6.74926e-10 2.47261e-09 2 -1.876916844204334e+00 -1.876916843272633e+00 9.31701e-10 3.02615e-09 3 -1.422947638792485e+00 -1.422947639125569e+00 3.33084e-10 9.25646e-09 * ----------------------------------------------------------------------------------------------------- 3 Au 1 1.140860197512032e-01 1.140860196493720e-01 1.01831e-10 7.54292e-11 2 -1.353875336956853e-01 -1.353875336567273e-01 3.89581e-11 8.98503e-10 3 -4.910875892213722e-01 -4.910875892153549e-01 6.01735e-12 4.53476e-10 ----------------------------------------------------------------------------------------------------- 4 Au 1 -1.279593560883582e+00 -1.279593560912691e+00 2.91092e-11 1.32485e-09 2 -1.105265193047980e-02 -1.105265180935789e-02 1.21122e-10 8.70014e-10 3 4.611667012773010e-01 4.611667010481193e-01 2.29182e-10 1.50739e-08 * ----------------------------------------------------------------------------------------------------- 5 Au 1 8.872488651143018e-02 8.872488655013627e-02 3.87061e-11 7.57184e-10 2 4.942311373089669e-01 4.942311372165843e-01 9.23826e-11 1.52664e-09 3 3.642134095638355e-01 3.642134095838743e-01 2.00388e-11 2.99637e-09 ----------------------------------------------------------------------------------------------------- 6 Au 1 -4.098193142760375e-01 -4.098193142825153e-01 6.47782e-12 1.07527e-10 2 -3.366818405417391e-02 -3.366818409384629e-02 3.96724e-11 2.46876e-09 3 6.219224418603697e-01 6.219224418509534e-01 9.41636e-12 7.00133e-10 ----------------------------------------------------------------------------------------------------- 7 Au 1 -4.654291035283800e-01 -4.654291035084578e-01 1.99221e-11 2.35917e-10 2 4.721088553354061e-01 4.721088552539247e-01 8.14814e-11 5.78862e-10 3 -2.742026690299752e-02 -2.742026695075263e-02 4.77551e-11 1.78175e-09 ----------------------------------------------------------------------------------------------------- 8 Au 1 6.763231897269231e-02 6.763231893657737e-02 3.61149e-11 7.28986e-10 2 9.316625578347750e-01 9.316625577849829e-01 4.97922e-11 5.83716e-10 3 -4.355732548336732e-01 -4.355732548353368e-01 1.66361e-12 4.03216e-09 ----------------------------------------------------------------------------------------------------- 9 Au 1 -2.673783403905279e+00 -2.673783404573001e+00 6.67722e-10 4.23123e-09 2 6.250880068997388e-01 6.250880066553886e-01 2.44350e-10 1.49132e-09 3 -1.681992994469216e+00 -1.681992994452718e+00 1.64986e-11 7.61885e-09 ----------------------------------------------------------------------------------------------------- 10 Au 1 6.882108620198504e-01 6.882108623065823e-01 2.86732e-10 1.32760e-09 2 4.038819235771069e-01 4.038819243026130e-01 7.25506e-10 9.86425e-09 * 3 -6.279501889825639e-01 -6.279501891565035e-01 1.73940e-10 5.10126e-09 ----------------------------------------------------------------------------------------------------- 11 Au 1 4.132052887598828e+00 4.132052887466128e+00 1.32700e-10 5.27255e-09 2 -1.703199019263754e+00 -1.703199020107479e+00 8.43726e-10 1.23766e-09 3 2.617931931923562e+00 2.617931931931027e+00 7.46470e-12 4.17982e-09 ----------------------------------------------------------------------------------------------------- 12 Au 1 -2.031809732652064e+00 -2.031809733617485e+00 9.65420e-10 6.16964e-09 2 2.023627386208708e+00 2.023627386973069e+00 7.64361e-10 1.11481e-09 3 6.116021665463711e-01 6.116021669549173e-01 4.08546e-10 2.75019e-09 ----------------------------------------------------------------------------------------------------- 13 Au 1 -1.971574319104296e-01 -1.971574329509470e-01 1.04052e-09 1.49326e-09 2 8.749735071388512e-02 8.749735072165513e-02 7.77001e-12 2.85658e-10 3 8.235662801885706e-01 8.235662801520847e-01 3.64859e-11 1.43009e-09 ----------------------------------------------------------------------------------------------------- 14 Au 1 -3.312591827523501e-01 -3.312591825456802e-01 2.06670e-10 1.21276e-09 2 -5.615743487708448e-01 -5.615743486887657e-01 8.20791e-11 1.94252e-09 3 3.284040708891243e-01 3.284040709382964e-01 4.91721e-11 6.55534e-10 ----------------------------------------------------------------------------------------------------- 15 Au 1 -6.371448899849446e-01 -6.371448899867131e-01 1.76859e-12 1.04254e-09 2 5.480831601053108e-01 5.480831601425675e-01 3.72568e-11 2.43494e-09 3 -7.995617445680865e-01 -7.995617445985425e-01 3.04560e-11 4.15121e-09 ----------------------------------------------------------------------------------------------------- 16 Au 1 -3.338509076777179e-01 -3.338509079363124e-01 2.58594e-10 1.40504e-09 2 -7.006226909964202e-01 -7.006226910255388e-01 2.91186e-11 1.04203e-09 3 2.049801929949917e-01 2.049801929045036e-01 9.04881e-11 1.24993e-09 ----------------------------------------------------------------------------------------------------- 17 Au 1 -1.494235334619394e+00 -1.494235334744751e+00 1.25356e-10 1.46814e-09 2 -1.409894620987223e+00 -1.409894621164930e+00 1.77707e-10 5.06945e-10 3 1.334432991080258e-01 1.334432993492460e-01 2.41220e-10 2.25859e-09 ----------------------------------------------------------------------------------------------------- 18 Au 1 2.367866599507252e+00 2.367866599832369e+00 3.25117e-10 2.30955e-09 2 9.840539866764735e-01 9.840539864595942e-01 2.16879e-10 6.59538e-09 3 -1.826364509854537e+00 -1.826364509901460e+00 4.69229e-11 1.10763e-09 ----------------------------------------------------------------------------------------------------- 19 Au 1 4.775354661924812e-01 4.775354662681945e-01 7.57133e-11 2.84458e-09 2 -5.002980658189159e-01 -5.002980654956921e-01 3.23224e-10 2.73054e-10 3 7.702568387633911e-01 7.702568385692711e-01 1.94120e-10 9.55332e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 -1.341414298256078e+00 -1.341414298212519e+00 4.35587e-11 1.57791e-09 2 -7.738021961618081e-01 -7.738021962014011e-01 3.95930e-11 1.20521e-10 3 6.450611626840157e-01 6.450611623487583e-01 3.35257e-10 3.15308e-09 ----------------------------------------------------------------------------------------------------- 21 Au 1 -1.260252005787127e-01 -1.260252006135708e-01 3.48581e-11 1.70398e-09 2 -2.015080297949368e+00 -2.015080297924945e+00 2.44231e-11 3.91259e-10 3 -1.734978482767707e+00 -1.734978482842136e+00 7.44282e-11 6.63716e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 2.489181770433820e-01 2.489181771589596e-01 1.15578e-10 1.34058e-09 2 -6.267309497431132e-01 -6.267309498598672e-01 1.16754e-10 5.87386e-09 3 1.412042170557094e-01 1.412042174551778e-01 3.99468e-10 8.10591e-09 ----------------------------------------------------------------------------------------------------- 23 Au 1 -1.833424611143638e-01 -1.833424612660120e-01 1.51648e-10 7.78831e-10 2 2.081511804416191e-01 2.081511803942150e-01 4.74041e-11 3.74310e-10 3 -3.165469867695354e-01 -3.165469866964847e-01 7.30506e-11 8.76571e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 -5.012041179754239e-01 -5.012041213534026e-01 3.37798e-09 1.41786e-09 2 2.127843033680827e+00 2.127843035102098e+00 1.42127e-09 6.98237e-08 * 3 1.909426693208896e+00 1.909426694075331e+00 8.66435e-10 1.19374e-09 ----------------------------------------------------------------------------------------------------- 25 Au 1 -6.671086945762286e-01 -6.671086946377466e-01 6.15180e-11 1.10823e-09 2 -8.161668153928608e-02 -8.161668104296539e-02 4.96321e-10 1.68276e-09 3 -1.359879963152030e+00 -1.359879963099496e+00 5.25338e-11 1.12346e-09 ----------------------------------------------------------------------------------------------------- 26 Au 1 5.063542487518328e-01 5.063542483917959e-01 3.60037e-10 1.03397e-09 2 -4.557881623040251e-01 -4.557881621943177e-01 1.09707e-10 1.48234e-09 3 1.783565590745040e-01 1.783565592358310e-01 1.61327e-10 1.12187e-09 ----------------------------------------------------------------------------------------------------- 27 Au 1 2.095250431702811e+00 2.095250431700026e+00 2.78488e-12 1.00686e-09 2 1.771998263879381e+00 1.771998263954216e+00 7.48352e-11 1.55026e-09 3 1.284086299089194e+00 1.284086299012175e+00 7.70195e-11 8.54975e-10 ----------------------------------------------------------------------------------------------------- 28 Au 1 2.843990351817312e-01 2.843990350953831e-01 8.63481e-11 5.84169e-10 2 2.266186866384818e-01 2.266186867428075e-01 1.04326e-10 2.86954e-10 3 9.102977769953617e-02 9.102977769736213e-02 2.17404e-12 3.78043e-11 ----------------------------------------------------------------------------------------------------- 29 Au 1 -1.158899672236195e+00 -1.158899672019939e+00 2.16255e-10 1.78627e-09 2 -4.368290622351912e-01 -4.368290622883785e-01 5.31873e-11 1.31708e-09 3 -5.224654294017979e-01 -5.224654293675074e-01 3.42905e-11 2.89967e-09 ----------------------------------------------------------------------------------------------------- 30 Au 1 6.864537454813818e-02 6.864537437811749e-02 1.70021e-10 5.36315e-09 2 2.292453715621168e-02 2.292453717755472e-02 2.13430e-11 1.12527e-09 3 -1.499181061123762e-01 -1.499181061899916e-01 7.76154e-11 1.51602e-09 ----------------------------------------------------------------------------------------------------- 31 Au 1 -2.591040309607934e-01 -2.591040313745864e-01 4.13793e-10 1.06074e-08 * 2 8.297064767248158e-02 8.297065481442642e-02 7.14194e-09 4.97274e-09 3 -8.824486378685639e-02 -8.824486377754870e-02 9.30769e-12 8.76442e-09 * ----------------------------------------------------------------------------------------------------- 32 Au 1 -1.705402120417566e-01 -1.705402120700718e-01 2.83152e-11 8.24302e-10 2 -3.435663561414583e-01 -3.435663562434196e-01 1.01961e-10 2.64060e-10 3 -3.564088004896784e-01 -3.564088004693700e-01 2.03084e-11 8.73040e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 8.60780e-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 = Si | a0 = 4.227947235107422 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -1.336513842992516e+00 -1.336513842874783e+00 1.17734e-10 1.00899e-09 2 -1.106138789539526e+00 -1.106138789635440e+00 9.59139e-11 1.92126e-09 3 -7.441339199920863e-01 -7.441339199491299e-01 4.29564e-11 1.82554e-09 ----------------------------------------------------------------------------------------------------- 2 Si 1 -2.061862286325339e-01 -2.061862285957712e-01 3.67627e-11 9.71832e-10 2 4.347553982562919e+00 4.347553982601716e+00 3.87965e-11 2.60713e-09 3 -6.706117017880397e-01 -6.706117017587466e-01 2.92931e-11 1.68752e-09 ----------------------------------------------------------------------------------------------------- 3 Si 1 2.978596141510424e+00 2.978596140509811e+00 1.00061e-09 1.19024e-09 2 -3.042606173244639e-01 -3.042606174950716e-01 1.70608e-10 1.87397e-09 3 3.721943664662264e-01 3.721943658728586e-01 5.93368e-10 1.02210e-09 ----------------------------------------------------------------------------------------------------- 4 Si 1 -1.196760095701998e+00 -1.196760095447952e+00 2.54046e-10 1.30599e-09 2 3.158129742952870e+00 3.158129742951670e+00 1.19993e-12 1.62469e-09 3 -7.987968944106502e-01 -7.987968945737765e-01 1.63126e-10 3.68551e-09 ----------------------------------------------------------------------------------------------------- 5 Si 1 2.369981398649227e+00 2.369981398711594e+00 6.23670e-11 2.10539e-09 2 5.001243163771034e+00 5.001243163557328e+00 2.13705e-10 1.95022e-09 3 4.186048096269176e+00 4.186048096001095e+00 2.68082e-10 2.61537e-09 ----------------------------------------------------------------------------------------------------- 6 Si 1 -6.979870091168600e+00 -6.979870091469995e+00 3.01395e-10 5.16379e-10 2 -9.801436285441864e-01 -9.801436287971899e-01 2.53004e-10 2.15009e-10 3 6.524747438781253e+00 6.524747438611704e+00 1.69549e-10 4.69956e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 -3.238743865654008e+00 -3.238743865249404e+00 4.04604e-10 9.58138e-09 2 4.215912065657922e+00 4.215912065525827e+00 1.32095e-10 6.78806e-10 3 -3.695294448590225e+00 -3.695294449468469e+00 8.78243e-10 7.42961e-09 ----------------------------------------------------------------------------------------------------- 8 Si 1 2.534601371156140e+00 2.534601369277483e+00 1.87866e-09 3.59267e-09 2 -2.141902367558179e+00 -2.141902364520201e+00 3.03798e-09 1.67969e-08 * 3 -3.412696387568563e+00 -3.412696386868228e+00 7.00335e-10 8.27949e-09 ----------------------------------------------------------------------------------------------------- 9 Si 1 7.434802365664580e+00 7.434802365468993e+00 1.95587e-10 1.71383e-09 2 -1.324664337498573e+00 -1.324664337243271e+00 2.55302e-10 6.77264e-10 3 5.958586799782268e+00 5.958586799767089e+00 1.51790e-11 1.19405e-09 ----------------------------------------------------------------------------------------------------- 10 Si 1 -2.767686143468706e+00 -2.767686143366967e+00 1.01739e-10 4.25770e-09 2 -3.190673870601215e+00 -3.190673870007970e+00 5.93245e-10 5.73161e-08 * 3 6.777329080925852e-01 6.777329080815394e-01 1.10458e-11 2.59526e-10 ----------------------------------------------------------------------------------------------------- 11 Si 1 -1.395645384667350e+00 -1.395645385039176e+00 3.71826e-10 1.00544e-09 2 3.890988311603136e-01 3.890988309536318e-01 2.06682e-10 4.23514e-09 3 -2.478830348561354e+00 -2.478830348880398e+00 3.19044e-10 1.76436e-09 ----------------------------------------------------------------------------------------------------- 12 Si 1 3.434963192074104e-01 3.434963194437552e-01 2.36345e-10 7.27523e-10 2 -1.226700158096317e+00 -1.226700158386650e+00 2.90333e-10 4.53693e-10 3 -1.049932747980133e+00 -1.049932748142598e+00 1.62465e-10 7.99267e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 2.435684980028443e+00 2.435684980076058e+00 4.76148e-11 1.41468e-09 2 -2.299803345125063e+00 -2.299803345134956e+00 9.89342e-12 1.77128e-09 3 8.106963947386312e-01 8.106963945264737e-01 2.12158e-10 2.22980e-09 ----------------------------------------------------------------------------------------------------- 14 Si 1 -2.803381947112732e+00 -2.803381947186212e+00 7.34808e-11 5.44508e-10 2 -2.127513376679754e+00 -2.127513376736742e+00 5.69886e-11 2.06050e-10 3 3.078481876000596e+00 3.078481876005254e+00 4.65761e-12 1.10957e-09 ----------------------------------------------------------------------------------------------------- 15 Si 1 -1.220433268507968e+00 -1.220433268470888e+00 3.70795e-11 1.01816e-09 2 -1.865752891172340e+00 -1.865752892672078e+00 1.49974e-09 3.21441e-09 3 -1.415185048761068e+00 -1.415185050846392e+00 2.08532e-09 2.42662e-09 ----------------------------------------------------------------------------------------------------- 16 Si 1 1.156743872500324e+00 1.156743872675491e+00 1.75167e-10 1.67295e-08 * 2 -1.123269145470688e+00 -1.123269145547149e+00 7.64602e-11 4.11698e-09 3 -1.058876130114147e+00 -1.058876129799522e+00 3.14625e-10 7.39351e-10 ----------------------------------------------------------------------------------------------------- 17 Si 1 1.067464501223238e+00 1.067464500968631e+00 2.54607e-10 1.50647e-09 2 6.451335821009458e-01 6.451335817944314e-01 3.06514e-10 3.27970e-09 3 -4.639321326755187e-01 -4.639321327623988e-01 8.68801e-11 1.29765e-09 ----------------------------------------------------------------------------------------------------- 18 Si 1 3.457284272923152e-01 3.457284265557241e-01 7.36591e-10 1.84343e-08 * 2 -4.507751754064647e-01 -4.507751720718788e-01 3.33459e-09 8.58680e-09 3 6.141344526383862e-01 6.141344497570047e-01 2.88138e-09 2.54989e-08 * ----------------------------------------------------------------------------------------------------- 19 Si 1 1.111784970970921e+00 1.111784969264930e+00 1.70599e-09 5.85525e-09 2 1.052144372584665e+00 1.052144372444141e+00 1.40524e-10 6.60240e-09 3 -1.167376363752393e+00 -1.167376363191580e+00 5.60813e-10 5.50999e-09 ----------------------------------------------------------------------------------------------------- 20 Si 1 7.676293981883320e-01 7.676293979946646e-01 1.93667e-10 3.46919e-09 2 1.504223399845055e+00 1.504223400091822e+00 2.46767e-10 6.63338e-10 3 -4.171885801029459e-01 -4.171885795125228e-01 5.90423e-10 4.01654e-09 ----------------------------------------------------------------------------------------------------- 21 Si 1 9.999157880631249e-01 9.999157880385914e-01 2.45335e-11 4.01001e-09 2 -1.539257001584223e-01 -1.539257177750594e-01 1.76166e-08 2.83647e-08 * 3 1.121704923387535e+00 1.121704922509605e+00 8.77930e-10 6.18452e-08 * ----------------------------------------------------------------------------------------------------- 22 Si 1 1.024395507972204e+00 1.024395507742659e+00 2.29545e-10 4.55999e-09 2 -1.048756113980473e-01 -1.048756136746588e-01 2.27661e-09 2.01355e-08 * 3 2.865387721359018e-01 2.865387721237898e-01 1.21120e-11 4.65644e-09 ----------------------------------------------------------------------------------------------------- 23 Si 1 -3.924342475994225e+00 -3.924342474789012e+00 1.20521e-09 2.55423e-09 2 2.857813099727768e+00 2.857813099840244e+00 1.12476e-10 4.23158e-09 3 -3.936035425505377e+00 -3.936035423059420e+00 2.44596e-09 5.68516e-09 ----------------------------------------------------------------------------------------------------- 24 Si 1 5.370993682233762e-01 5.370993680755548e-01 1.47821e-10 2.37825e-10 2 -8.526436824035541e-01 -8.526436834872041e-01 1.08365e-09 1.38829e-08 3 1.153048815686223e+00 1.153048817426042e+00 1.73982e-09 2.26853e-09 ----------------------------------------------------------------------------------------------------- 25 Si 1 1.270926584175474e+00 1.270926584346885e+00 1.71410e-10 2.29263e-09 2 -5.642333804400479e-01 -5.642333803229185e-01 1.17129e-10 2.67971e-09 3 4.258904160915147e-01 4.258904157991685e-01 2.92346e-10 2.55680e-10 ----------------------------------------------------------------------------------------------------- 26 Si 1 6.478172105666313e-01 6.478172104260956e-01 1.40536e-10 1.08351e-09 2 -1.051927153587891e+00 -1.051927153606047e+00 1.81559e-11 2.15818e-10 3 8.744508582698800e-01 8.744508583727325e-01 1.02853e-10 2.00215e-09 ----------------------------------------------------------------------------------------------------- 27 Si 1 -8.923187131945560e-01 -8.923187128363529e-01 3.58203e-10 3.01152e-09 2 -1.291467725339475e+00 -1.291467725343439e+00 3.96394e-12 1.77528e-09 3 -1.529551081595003e+00 -1.529551081548279e+00 4.67244e-11 1.31953e-08 ----------------------------------------------------------------------------------------------------- 28 Si 1 1.166424894504318e+00 1.166424894650471e+00 1.46153e-10 8.92368e-11 2 -9.322845182343875e-01 -9.322845183139877e-01 7.96002e-11 6.81312e-10 3 -1.036653898926835e+00 -1.036653899183206e+00 2.56371e-10 1.67105e-09 ----------------------------------------------------------------------------------------------------- 29 Si 1 9.251955836778385e-01 9.251955822328546e-01 1.44498e-09 1.54686e-09 2 2.135370916686300e+00 2.135370918497017e+00 1.81072e-09 9.01060e-09 3 7.835446760826492e-01 7.835446759377654e-01 1.44884e-10 7.67198e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 -1.879548241715091e+00 -1.879548243792419e+00 2.07733e-09 1.09053e-08 2 -2.172716087494073e+00 -2.172716082619246e+00 4.87483e-09 1.06124e-08 3 8.584054255949021e-01 8.584054259735160e-01 3.78614e-10 6.32796e-10 ----------------------------------------------------------------------------------------------------- 31 Si 1 -2.147731609096294e+00 -2.147731609098887e+00 2.59304e-12 1.28096e-09 2 9.243464945359532e-01 9.243464953656308e-01 8.29678e-10 7.97488e-10 3 -2.131854065894880e+00 -2.131854066177167e+00 2.82286e-10 3.81199e-09 ----------------------------------------------------------------------------------------------------- 32 Si 1 8.708732243322507e-01 8.708732239973523e-01 3.34898e-10 6.51188e-10 2 -9.652980895130779e-01 -9.652980894025136e-01 1.10564e-10 8.41935e-10 3 -1.719257043798510e+00 -1.719257042228085e+00 1.57042e-09 5.22166e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 18, direction = 2: |F_model - F_numer| error = ----------------------- = 7.39745e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al Au Si | a0 = 4.074851496669484 | (Configuration in file "config-AlAuSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.442558114476766e-01 3.442558113878322e-01 5.98444e-11 1.41132e-07 * 2 2.250502093301213e-01 2.250502094646185e-01 1.34497e-10 1.22887e-09 3 4.765136203190679e-01 4.765136206682878e-01 3.49220e-10 2.80048e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 3.957322752602185e-01 3.957322744585086e-01 8.01710e-10 2.74501e-09 2 4.410694287609030e-01 4.410694291454700e-01 3.84567e-10 1.11306e-09 3 1.597038381668077e-01 1.597038378910271e-01 2.75781e-10 2.87945e-10 ----------------------------------------------------------------------------------------------------- 3 Si 1 8.953880870843050e-01 8.953880869102753e-01 1.74030e-10 1.52255e-09 2 -2.035062193072586e-01 -2.035062195362231e-01 2.28964e-10 4.07535e-09 3 -4.123603195805817e-01 -4.123603198160047e-01 2.35423e-10 6.88292e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -1.911045315739647e-01 -1.911045318122561e-01 2.38291e-10 1.02970e-09 2 6.275981413771432e-01 6.275981416279199e-01 2.50777e-10 8.00972e-10 3 3.984526304478955e-01 3.984526306193795e-01 1.71484e-10 7.64517e-10 ----------------------------------------------------------------------------------------------------- 5 Au 1 -4.208695015814489e-01 -4.208695000805561e-01 1.50089e-09 2.51703e-09 2 6.919243679330223e-01 6.919243671578712e-01 7.75151e-10 3.38655e-09 3 5.438582043557489e-01 5.438582041898261e-01 1.65923e-10 1.44873e-09 ----------------------------------------------------------------------------------------------------- 6 Si 1 9.203222794221914e-02 9.203222800731117e-02 6.50920e-11 3.76355e-10 2 8.296761714589092e-02 8.296761728788576e-02 1.41995e-10 1.67434e-09 3 1.374567405570766e-01 1.374567407430897e-01 1.86013e-10 1.58201e-09 ----------------------------------------------------------------------------------------------------- 7 Au 1 4.194726235061585e-01 4.194726234925148e-01 1.36438e-11 1.39081e-09 2 5.787840910316810e-01 5.787840909685217e-01 6.31594e-11 5.58583e-10 3 -3.560792689604583e-01 -3.560792690370143e-01 7.65560e-11 2.45166e-10 ----------------------------------------------------------------------------------------------------- 8 Si 1 -6.512470776057890e-01 -6.512470775286053e-01 7.71837e-11 2.09043e-09 2 3.532823679751007e-01 3.532823682268876e-01 2.51787e-10 1.20221e-09 3 1.000765275062653e+00 1.000765274924877e+00 1.37776e-10 1.01966e-09 ----------------------------------------------------------------------------------------------------- 9 Au 1 6.085685007863618e-01 6.085685007523423e-01 3.40196e-11 5.90660e-10 2 3.844175671155756e-01 3.844175670535021e-01 6.20735e-11 4.31836e-09 3 1.428428741591469e+00 1.428428741694464e+00 1.02995e-10 8.48638e-10 ----------------------------------------------------------------------------------------------------- 10 Si 1 -9.323237965578219e-01 -9.323237965851943e-01 2.73723e-11 6.67906e-10 2 -7.010592113217521e-01 -7.010592113692943e-01 4.75422e-11 3.50933e-10 3 1.762277837693258e+00 1.762277837688190e+00 5.06795e-12 9.12976e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.165514611962946e+00 -1.165514611935189e+00 2.77571e-11 4.43964e-10 2 7.234031803710119e-01 7.234031802441097e-01 1.26902e-10 1.37677e-09 3 3.719543960421686e-01 3.719543961000368e-01 5.78683e-11 5.66456e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 3.206889235058548e+00 3.206889235142081e+00 8.35336e-11 2.27929e-10 2 -3.037481988102275e+00 -3.037481988052265e+00 5.00098e-11 3.97351e-10 3 -3.799482032430089e-01 -3.799482031344494e-01 1.08559e-10 8.47571e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 3.835431904399061e-01 3.835431903385433e-01 1.01363e-10 1.04805e-09 2 6.345652155454397e-01 6.345652155874972e-01 4.20576e-11 1.86228e-10 3 7.352619375549091e-02 7.352619341407594e-02 3.41415e-10 1.92572e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.856687346491107e-01 -4.856687346144719e-01 3.46388e-11 4.74425e-10 2 -9.823382193211154e-01 -9.823382191976533e-01 1.23462e-10 8.67542e-10 3 8.303487673011467e-01 8.303487671931716e-01 1.07975e-10 2.36744e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 -1.250745666311284e+00 -1.250745665741927e+00 5.69357e-10 6.89186e-09 * 2 1.933279919470495e-01 1.933279919828009e-01 3.57514e-11 1.35734e-09 3 -3.825877625441357e-02 -3.825877610533947e-02 1.49074e-10 2.02831e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 3.346026006538372e-02 3.346026045762771e-02 3.92244e-10 8.37541e-10 2 -7.803369409836852e-01 -7.803369408975183e-01 8.61670e-11 2.10797e-09 3 1.901592151236427e-02 1.901592182407665e-02 3.11712e-10 4.12517e-09 ----------------------------------------------------------------------------------------------------- 17 Si 1 -4.447882260625743e-01 -4.447882261754569e-01 1.12883e-10 1.24613e-09 2 -3.549201990072076e-01 -3.549201990300667e-01 2.28591e-11 1.45200e-09 3 -4.258460005914038e-01 -4.258460009036577e-01 3.12254e-10 1.08566e-08 * ----------------------------------------------------------------------------------------------------- 18 Si 1 1.298793793474542e+00 1.298793793093642e+00 3.80900e-10 1.27974e-09 2 1.288350073966860e+00 1.288350073972738e+00 5.87774e-12 1.13203e-09 3 -1.245950798647607e+00 -1.245950798720928e+00 7.33211e-11 9.64977e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 5.522189396003836e-01 5.522189397247473e-01 1.24364e-10 4.37287e-10 2 -8.180962698343938e-02 -8.180962704198610e-02 5.85467e-11 2.83718e-10 3 -1.707847790088929e-01 -1.707847794961132e-01 4.87220e-10 9.92486e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 -2.773739134219097e-01 -2.773739137298289e-01 3.07919e-10 6.00493e-10 2 5.926527465298622e-01 5.926527464830500e-01 4.68122e-11 1.15680e-09 3 2.199571176062758e-01 2.199571170272460e-01 5.79030e-10 1.60855e-09 ----------------------------------------------------------------------------------------------------- 21 Au 1 -6.385154439874596e-01 -6.385154439741373e-01 1.33223e-11 1.57832e-09 2 6.259854773384350e-01 6.259854773941559e-01 5.57209e-11 6.66814e-10 3 7.934683190337339e-01 7.934683189968664e-01 3.68675e-11 5.81157e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 -6.544043162236232e-01 -6.544043163593622e-01 1.35739e-10 1.81635e-09 2 -3.667915303514614e-01 -3.667915303652051e-01 1.37436e-11 6.04501e-10 3 1.398172697864884e-01 1.398172697597373e-01 2.67512e-11 1.04117e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -9.354336508407156e-01 -9.354336508193356e-01 2.13800e-11 9.61019e-10 2 9.809914090789580e-01 9.809914091346194e-01 5.56614e-11 1.91878e-10 3 -7.991749306127873e-01 -7.991749306278959e-01 1.51086e-11 6.35015e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 1.216392823913659e+00 1.216392823959790e+00 4.61304e-11 1.12625e-09 2 -5.144600436791671e-01 -5.144600437101789e-01 3.10119e-11 6.28259e-10 3 -4.296502450659603e-01 -4.296502452351756e-01 1.69215e-10 1.09226e-09 ----------------------------------------------------------------------------------------------------- 25 Au 1 3.437137654753703e-01 3.437137655413045e-01 6.59342e-11 1.42925e-09 2 6.536664797433249e-01 6.536664798506234e-01 1.07299e-10 3.39386e-10 3 -1.071337806084141e+00 -1.071337806113708e+00 2.95679e-11 2.20717e-09 ----------------------------------------------------------------------------------------------------- 26 Au 1 -2.107512975009487e+00 -2.107512974945426e+00 6.40603e-11 1.08004e-08 * 2 1.240150705309226e+00 1.240150705398580e+00 8.93534e-11 1.26073e-09 3 -8.393885877253343e-01 -8.393885874395641e-01 2.85770e-10 4.17366e-10 ----------------------------------------------------------------------------------------------------- 27 Au 1 -4.506585119450648e-01 -4.506585117459047e-01 1.99160e-10 1.35153e-09 2 2.764368536194790e-01 2.764368535068671e-01 1.12612e-10 2.97285e-09 3 1.334669533573671e-01 1.334669533211332e-01 3.62339e-11 2.02222e-09 ----------------------------------------------------------------------------------------------------- 28 Si 1 6.355807681140245e-01 6.355807680788358e-01 3.51887e-11 6.12973e-10 2 -5.009378146262926e-01 -5.009378147270581e-01 1.00766e-10 9.06100e-10 3 -3.849662958878445e-01 -3.849662959015238e-01 1.36793e-11 5.27397e-10 ----------------------------------------------------------------------------------------------------- 29 Au 1 1.715288293791688e+00 1.715288293566387e+00 2.25300e-10 8.93807e-10 2 -1.490148332718738e+00 -1.490148332693436e+00 2.53018e-11 1.91124e-09 3 -4.156952552377370e-01 -4.156952545576228e-01 6.80114e-10 1.51316e-09 ----------------------------------------------------------------------------------------------------- 30 Si 1 -3.673313870083340e-01 -3.673313869066367e-01 1.01697e-10 1.86744e-09 2 -8.424880983740094e-01 -8.424880982873152e-01 8.66942e-11 3.32241e-10 3 -5.834595908583642e-01 -5.834595909448169e-01 8.64527e-11 1.16187e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -1.132978211185758e+00 -1.132978211261337e+00 7.55793e-11 1.87894e-09 2 -5.849742612535397e-02 -5.849742611785575e-02 7.49822e-12 1.39786e-09 3 -6.830484252818326e-01 -6.830484252939761e-01 1.21435e-11 2.27816e-09 ----------------------------------------------------------------------------------------------------- 32 Au 1 -3.486004003315438e-02 -3.486004006965175e-02 3.64974e-11 4.07919e-09 2 -6.798482732173293e-01 -6.798482731414984e-01 7.58309e-11 1.91837e-09 3 -2.530625435486450e-01 -2.530625431816748e-01 3.66970e-10 5.96357e-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 = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 1.63922e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.60780e-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 8.60780e-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.