!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PascuetFernandez_2015_AlU__MO_596300673917_002 Supported species : Al U 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 = 4.049999237060547 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -9.907023776621029e-01 -9.907023776750292e-01 1.29263e-11 6.39262e-11 2 -8.409387718028974e-01 -8.409387718393777e-01 3.64803e-11 2.53808e-10 3 -1.435365330142184e+00 -1.435365330154902e+00 1.27185e-11 1.34661e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.221143069176302e+00 -1.221143069186871e+00 1.05695e-11 1.19552e-10 2 3.821404235437274e+00 3.821404235463921e+00 2.66467e-11 1.59134e-10 3 -9.558593816407128e-01 -9.558593817030597e-01 6.23469e-11 1.49796e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.498530970717289e-01 1.498530970309765e-01 4.07524e-11 7.99063e-11 2 -1.357901430989085e+00 -1.357901431051045e+00 6.19595e-11 2.38654e-10 3 2.582424621296949e+00 2.582424621267818e+00 2.91318e-11 1.68938e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -4.754679322004439e-01 -4.754679321609248e-01 3.95191e-11 3.46887e-10 2 1.489038913172844e+00 1.489038913195813e+00 2.29692e-11 2.46786e-10 3 1.125285605998019e+00 1.125285605993807e+00 4.21108e-12 2.07315e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.201478749240094e+00 3.201478749260570e+00 2.04761e-11 9.41709e-11 2 -2.212164378503039e+00 -2.212164378484614e+00 1.84248e-11 1.99977e-08 * 3 -5.801033624842051e-01 -5.801033624835668e-01 6.38378e-13 1.40682e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.103523247550024e-01 1.103523247915876e-01 3.65852e-11 5.41109e-11 2 -4.390031731965266e-02 -4.390031732900149e-02 9.34883e-12 1.27397e-10 3 -3.580153520969656e-01 -3.580153521146755e-01 1.77099e-11 1.93068e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.697822577644552e-01 2.697822577860371e-01 2.15820e-11 8.38040e-11 2 -3.230926755845427e+00 -3.230926755793261e+00 5.21654e-11 1.63307e-10 3 -4.748494181417845e+00 -4.748494181403249e+00 1.45963e-11 7.23414e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -3.390650544964187e+00 -3.390650544968076e+00 3.88933e-12 9.31006e-09 * 2 -5.643793507499451e+00 -5.643793507499334e+00 1.17240e-13 5.98361e-09 * 3 1.942058753721934e-01 1.942058752996688e-01 7.25246e-11 6.54350e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 -8.393398595883274e-01 -8.393398595788994e-01 9.42790e-12 5.46708e-11 2 -1.748072264172208e+00 -1.748072264191006e+00 1.87979e-11 5.45408e-11 3 -1.638080985029261e+00 -1.638080985003247e+00 2.60132e-11 1.46430e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -6.592567638722658e-01 -6.592567638571639e-01 1.51019e-11 2.48966e-10 2 2.120544636996617e+00 2.120544637024186e+00 2.75682e-11 6.40275e-11 3 -2.879011678918757e+00 -2.879011678920198e+00 1.44063e-12 4.58793e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.578015960964693e+00 -1.578015960969241e+00 4.54858e-12 1.96344e-10 2 -3.241260982723305e+00 -3.241260982692483e+00 3.08225e-11 2.14257e-10 3 6.920637443563294e-01 6.920637443465524e-01 9.77707e-12 1.75292e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.174791175781877e+00 -1.174791175786351e+00 4.47442e-12 8.92331e-11 2 2.008170271085409e+00 2.008170271085926e+00 5.17364e-13 3.48215e-11 3 6.890932008913029e-01 6.890932008923054e-01 1.00253e-12 1.52848e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -2.029874034077080e+00 -2.029874034060471e+00 1.66085e-11 2.28346e-10 2 -1.990299223175704e+00 -1.990299223178867e+00 3.16347e-12 6.50970e-11 3 -7.641146381259921e+00 -7.641146381290632e+00 3.07114e-11 1.64830e-08 * ----------------------------------------------------------------------------------------------------- 14 Al 1 7.973876042228087e-01 7.973876042316662e-01 8.85747e-12 2.88584e-10 2 1.297813118171845e+00 1.297813118172367e+00 5.22693e-13 3.85352e-09 * 3 -4.277082729525571e-01 -4.277082729228432e-01 2.97139e-11 2.79054e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 7.618716388963192e+00 7.618716388932082e+00 3.11102e-11 5.84635e-10 2 3.132846067817554e-02 3.132846067990706e-02 1.73152e-12 2.51768e-10 3 1.843239909177075e+00 1.843239909219713e+00 4.26377e-11 5.43346e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 1.094440434639768e+00 1.094440434635330e+00 4.43756e-12 1.55997e-10 2 5.582948064181990e+00 5.582948064118983e+00 6.30074e-11 2.63250e-10 3 3.230793284196351e+00 3.230793284262554e+00 6.62035e-11 1.22116e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -1.171624320944878e+00 -1.171624320942972e+00 1.90625e-12 5.95461e-10 2 -9.494887440194968e-01 -9.494887440189332e-01 5.63549e-13 4.09151e-10 3 -1.415369245630789e+00 -1.415369245656486e+00 2.56974e-11 8.03690e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.186148859107068e+00 1.186148859071270e+00 3.57976e-11 9.48024e-11 2 1.861723003088879e+00 1.861723003104098e+00 1.52183e-11 1.49776e-10 3 -1.193525730883608e+00 -1.193525730901842e+00 1.82343e-11 2.24100e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.544947516865703e+00 1.544947516863500e+00 2.20313e-12 2.00531e-10 2 -1.358641049582036e+00 -1.358641049623426e+00 4.13904e-11 1.25588e-10 3 1.102123524735734e+00 1.102123524724617e+00 1.11164e-11 1.33699e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -5.867311694976116e-01 -5.867311695090649e-01 1.14533e-11 2.97395e-11 2 1.614906155503895e+00 1.614906155502345e+00 1.55009e-12 8.50284e-11 3 7.887411293839557e-01 7.887411293600409e-01 2.39148e-11 9.56241e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -3.637591733299306e+00 -3.637591733267820e+00 3.14864e-11 3.27550e-09 * 2 -1.486449114824196e+00 -1.486449114818162e+00 6.03428e-12 5.90568e-11 3 2.911119953123979e-03 2.911119969579332e-03 1.64554e-11 8.54458e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.253711477366034e+00 2.253711477396893e+00 3.08584e-11 1.30019e-10 2 4.730583187554611e+00 4.730583187550996e+00 3.61489e-12 7.35998e-11 3 2.556013546290245e+00 2.556013546305432e+00 1.51865e-11 4.82863e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 1.482099319139561e+00 1.482099319141900e+00 2.33813e-12 9.99416e-11 2 -6.192421459916011e-01 -6.192421459798949e-01 1.17062e-11 4.03055e-10 3 1.949996946976342e+00 1.949996946919713e+00 5.66287e-11 6.66594e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -8.133422030164980e-01 -8.133422030120437e-01 4.45421e-12 2.52944e-10 2 1.313948768452375e+00 1.313948768456395e+00 4.01945e-12 1.90631e-10 3 4.664570614663796e-01 4.664570614616869e-01 4.69269e-12 1.52485e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.297445489859248e+00 -2.297445489901863e+00 4.26152e-11 6.05356e-11 2 -2.412920352838165e+00 -2.412920352834023e+00 4.14158e-12 1.81178e-10 3 6.390098198664345e-01 6.390098198686361e-01 2.20168e-12 7.37406e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 7.605920095156730e-01 7.605920094747820e-01 4.08910e-11 3.56575e-10 2 3.108731310461178e+00 3.108731310339570e+00 1.21609e-10 1.32363e-10 3 -2.243417999333674e+00 -2.243417999371966e+00 3.82916e-11 2.63897e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.888369934325033e+00 1.888369934318746e+00 6.28697e-12 1.03912e-08 * 2 -5.740247522305918e+00 -5.740247522273233e+00 3.26850e-11 4.33599e-10 3 1.865679952599050e+00 1.865679952625023e+00 2.59734e-11 1.41473e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -3.442149357402468e+00 -3.442149357414378e+00 1.19105e-11 3.77869e-09 * 2 2.789957844113002e+00 2.789957844062724e+00 5.02776e-11 1.72444e-10 3 6.522578793715906e-01 6.522578793729544e-01 1.36380e-12 8.43524e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.606679422161988e+00 -1.606679422197646e+00 3.56586e-11 7.86018e-11 2 -1.110542271416170e+00 -1.110542271344266e+00 7.19040e-11 6.91234e-10 3 2.739904610795231e+00 2.739904610788234e+00 6.99707e-12 1.36850e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 8.915087796279143e-01 8.915087796033265e-01 2.45878e-11 1.92242e-10 2 1.840314136416285e+00 1.840314136416997e+00 7.12097e-13 9.15705e-10 3 5.521610206447921e-02 5.521610207428428e-02 9.80507e-12 8.97708e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 1.703142158009909e+00 1.703142158108321e+00 9.84122e-11 6.77743e-10 2 -1.464578186731424e+00 -1.464578186678118e+00 5.33062e-11 7.84062e-09 * 3 1.133322799471045e+00 1.133322799474714e+00 3.66862e-12 1.51932e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 9.622745038553306e-01 9.622745037550674e-01 1.00263e-10 4.81298e-10 2 1.839954914425397e+00 1.839954914406039e+00 1.93583e-11 5.19478e-10 3 1.207357167528644e+00 1.207357167554219e+00 2.55742e-11 1.62365e-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 = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 5.65258e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = U | a0 = 4.480948448181152 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 7.737746191187486e-01 7.737746191238437e-01 5.09515e-12 2.73548e-10 2 3.727679374910855e-01 3.727679374881417e-01 2.94381e-12 3.39583e-09 * 3 7.160420228892066e-01 7.160420228727015e-01 1.65051e-11 1.69261e-10 ----------------------------------------------------------------------------------------------------- 2 U 1 8.389910070075873e-01 8.389910069801978e-01 2.73895e-11 3.15296e-10 2 6.704251221050175e-01 6.704251221571861e-01 5.21686e-11 2.36414e-10 3 -2.195230551449944e+00 -2.195230551439904e+00 1.00400e-11 5.69802e-11 ----------------------------------------------------------------------------------------------------- 3 U 1 4.627182815401161e-01 4.627182815231381e-01 1.69780e-11 5.82185e-10 2 -2.020041776289583e+00 -2.020041776283676e+00 5.90639e-12 1.75731e-10 3 6.666366317362857e-01 6.666366316712866e-01 6.49991e-11 1.19153e-10 ----------------------------------------------------------------------------------------------------- 4 U 1 -2.238770410564227e+00 -2.238770410597504e+00 3.32765e-11 8.34424e-09 * 2 5.275011988776905e-01 5.275011989170446e-01 3.93541e-11 3.93621e-11 3 9.572740013379017e-01 9.572740013570601e-01 1.91583e-11 2.44086e-11 ----------------------------------------------------------------------------------------------------- 5 U 1 -5.195246256381643e-01 -5.195246256276526e-01 1.05117e-11 1.06578e-10 2 -1.878417099012833e-01 -1.878417099071155e-01 5.83214e-12 4.27037e-10 3 -3.607968573639641e-01 -3.607968573582054e-01 5.75862e-12 3.54031e-10 ----------------------------------------------------------------------------------------------------- 6 U 1 1.558874992374254e-01 1.558874992594542e-01 2.20289e-11 1.15860e-09 2 7.939337212192800e-01 7.939337212175666e-01 1.71341e-12 1.44845e-10 3 5.239145832362151e-02 5.239145830691928e-02 1.67022e-11 3.41484e-11 ----------------------------------------------------------------------------------------------------- 7 U 1 6.607335983974245e-01 6.607335984024452e-01 5.02065e-12 1.83886e-10 2 -4.421398475486887e-01 -4.421398475208353e-01 2.78534e-11 1.85920e-10 3 -5.671043598304586e-02 -5.671043593349481e-02 4.95511e-11 1.15238e-09 ----------------------------------------------------------------------------------------------------- 8 U 1 2.079041759221000e-01 2.079041758620731e-01 6.00269e-11 1.29768e-10 2 8.258734267723852e-01 8.258734267953011e-01 2.29159e-11 1.55318e-10 3 -5.854234955295091e-01 -5.854234955357966e-01 6.28753e-12 2.52274e-10 ----------------------------------------------------------------------------------------------------- 9 U 1 -1.214570981383097e+00 -1.214570981396837e+00 1.37401e-11 8.42648e-11 2 -2.953800088209398e+00 -2.953800088167780e+00 4.16178e-11 2.35937e-10 3 -3.116526762839611e+00 -3.116526762851863e+00 1.22520e-11 2.71916e-10 ----------------------------------------------------------------------------------------------------- 10 U 1 1.590509084668822e+00 1.590509084681170e+00 1.23481e-11 2.37493e-09 * 2 3.351163188841262e-01 3.351163188483195e-01 3.58067e-11 1.39104e-10 3 -3.550245355167265e-01 -3.550245355096173e-01 7.10915e-12 2.64039e-10 ----------------------------------------------------------------------------------------------------- 11 U 1 1.602539880819272e+00 1.602539880743340e+00 7.59317e-11 1.82934e-10 2 3.501075403664365e-01 3.501075403368313e-01 2.96052e-11 2.44987e-10 3 -7.663494853941663e-01 -7.663494853990460e-01 4.87976e-12 1.45194e-10 ----------------------------------------------------------------------------------------------------- 12 U 1 -1.297642862722837e+00 -1.297642862781094e+00 5.82570e-11 7.88967e-11 2 3.186829899623187e+00 3.186829899556598e+00 6.65890e-11 1.55608e-10 3 3.076792161497620e+00 3.076792161529276e+00 3.16556e-11 3.13678e-10 ----------------------------------------------------------------------------------------------------- 13 U 1 4.106986706141080e-01 4.106986706704777e-01 5.63696e-11 4.51638e-10 2 -1.586258855195659e-02 -1.586258851494631e-02 3.70103e-11 9.94490e-11 3 4.799960866433169e-01 4.799960866482703e-01 4.95332e-12 1.79467e-10 ----------------------------------------------------------------------------------------------------- 14 U 1 -1.010541991862153e+00 -1.010541991852507e+00 9.64562e-12 2.46961e-10 2 -8.403585170330005e-01 -8.403585170091684e-01 2.38320e-11 2.79014e-10 3 6.361252374865456e-01 6.361252374533990e-01 3.31466e-11 1.47720e-10 ----------------------------------------------------------------------------------------------------- 15 U 1 -4.660315264500853e-01 -4.660315264102763e-01 3.98090e-11 9.55277e-10 2 -3.771996499439823e-01 -3.771996498528114e-01 9.11708e-11 5.13089e-10 3 2.412706348909277e-01 2.412706348865454e-01 4.38236e-12 3.28571e-10 ----------------------------------------------------------------------------------------------------- 16 U 1 -1.189440846179019e+00 -1.189440846225557e+00 4.65372e-11 2.99360e-10 2 -2.391512255996998e-01 -2.391512255970613e-01 2.63847e-12 5.87652e-10 3 -9.495345203912391e-01 -9.495345203875868e-01 3.65230e-12 2.29843e-10 ----------------------------------------------------------------------------------------------------- 17 U 1 -2.428509424043121e-01 -2.428509424070546e-01 2.74250e-12 7.19318e-10 2 -6.064796304370708e-01 -6.064796304037485e-01 3.33222e-11 1.28069e-10 3 -7.933713768147470e-01 -7.933713768170227e-01 2.27574e-12 1.16783e-10 ----------------------------------------------------------------------------------------------------- 18 U 1 -2.659311601460485e-02 -2.659311592528291e-02 8.93219e-11 3.16453e-10 2 -3.156098857145594e+00 -3.156098857140592e+00 5.00133e-12 5.04800e-10 3 -6.610402239476654e-01 -6.610402240183160e-01 7.06506e-11 3.87156e-10 ----------------------------------------------------------------------------------------------------- 19 U 1 1.048751620669504e+00 1.048751620676040e+00 6.53655e-12 3.16382e-09 * 2 -4.653938499112331e-01 -4.653938499273372e-01 1.61042e-11 1.52543e-10 3 4.015020333359582e-01 4.015020333491786e-01 1.32204e-11 7.97842e-10 ----------------------------------------------------------------------------------------------------- 20 U 1 -1.493451864813960e+00 -1.493451864901336e+00 8.73761e-11 1.97767e-10 2 -4.701532736305075e-01 -4.701532736006150e-01 2.98924e-11 2.61834e-10 3 1.297382150989317e+00 1.297382151063803e+00 7.44858e-11 1.40820e-10 ----------------------------------------------------------------------------------------------------- 21 U 1 -2.710173287869043e+00 -2.710173287992762e+00 1.23718e-10 2.87489e-10 2 -1.962618431113766e+00 -1.962618431088452e+00 2.53131e-11 3.91316e-10 3 -8.323469468758561e-01 -8.323469467267458e-01 1.49110e-10 1.59955e-10 ----------------------------------------------------------------------------------------------------- 22 U 1 2.566899443853143e+00 2.566899443885522e+00 3.23794e-11 1.38618e-10 2 2.788518467213275e+00 2.788518467223385e+00 1.01101e-11 9.30660e-11 3 -2.998110349882632e+00 -2.998110349916328e+00 3.36953e-11 6.40837e-09 * ----------------------------------------------------------------------------------------------------- 23 U 1 1.192641322385877e+00 1.192641322387527e+00 1.64979e-12 6.05665e-10 2 -1.957752652158518e+00 -1.957752652178321e+00 1.98033e-11 1.55959e-10 3 2.651174720191110e+00 2.651174720173129e+00 1.79807e-11 4.14141e-10 ----------------------------------------------------------------------------------------------------- 24 U 1 -1.803868006598960e+00 -1.803868006627820e+00 2.88600e-11 3.04415e-10 2 1.062171445863486e+00 1.062171445865084e+00 1.59806e-12 4.82279e-10 3 2.403032122854710e+00 2.403032122869000e+00 1.42903e-11 1.20401e-10 ----------------------------------------------------------------------------------------------------- 25 U 1 -2.461261032560001e+00 -2.461261032567050e+00 7.04903e-12 4.48870e-10 2 1.122114229994163e+00 1.122114229991287e+00 2.87614e-12 4.21050e-10 3 -9.786973414640520e-01 -9.786973414583320e-01 5.71998e-12 1.48623e-10 ----------------------------------------------------------------------------------------------------- 26 U 1 8.114536521499870e-01 8.114536521652056e-01 1.52186e-11 8.07062e-10 2 1.246079398062773e+00 1.246079398049673e+00 1.30993e-11 3.09719e-10 3 4.315307345973393e-01 4.315307346293599e-01 3.20206e-11 1.05651e-10 ----------------------------------------------------------------------------------------------------- 27 U 1 1.405606459564522e+00 1.405606459546784e+00 1.77374e-11 3.84204e-09 * 2 1.747509834450720e+00 1.747509834484097e+00 3.33775e-11 2.20615e-10 3 2.246379040680647e+00 2.246379040736644e+00 5.59974e-11 5.82691e-09 * ----------------------------------------------------------------------------------------------------- 28 U 1 6.589435245857217e-01 6.589435245870342e-01 1.31251e-12 1.98372e-11 2 -7.684076992427515e-01 -7.684076992617001e-01 1.89485e-11 4.21112e-10 3 -7.071261277786145e-01 -7.071261278054948e-01 2.68803e-11 5.09890e-10 ----------------------------------------------------------------------------------------------------- 29 U 1 2.532536662948278e+00 2.532536662967015e+00 1.87370e-11 2.82943e-10 2 2.323204549180489e+00 2.323204549131165e+00 4.93232e-11 2.95242e-10 3 -4.362530456207387e-01 -4.362530455212139e-01 9.95248e-11 1.97665e-10 ----------------------------------------------------------------------------------------------------- 30 U 1 5.334397293958693e-01 5.334397293877213e-01 8.14793e-12 2.84003e-10 2 -3.184418936586522e-01 -3.184418937139425e-01 5.52903e-11 3.20445e-10 3 5.787933252554741e-01 5.787933253217672e-01 6.62931e-11 3.66133e-10 ----------------------------------------------------------------------------------------------------- 31 U 1 -5.352155342196508e-01 -5.352155342409376e-01 2.12868e-11 1.62119e-10 2 3.086584235474890e-01 3.086584235421143e-01 5.37465e-12 5.48244e-10 3 -4.837493008206175e-01 -4.837493008186479e-01 1.96959e-12 5.72371e-10 ----------------------------------------------------------------------------------------------------- 32 U 1 -2.440922035983932e-01 -2.440922034492016e-01 1.49192e-10 1.74585e-10 2 -8.790698232759178e-01 -8.790698232740624e-01 1.85540e-12 1.81666e-10 3 -5.600310050368543e-01 -5.600310052594842e-01 2.22630e-10 8.09418e-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 = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 3.35884e-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 U | a0 = 4.4369704805720165 | (Configuration in file "config-AlU.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 9.566506297207141e-01 9.566506296858122e-01 3.49020e-11 5.74517e-10 2 9.320217335252223e-01 9.320217334806391e-01 4.45832e-11 3.15300e-11 3 7.815178900001811e-01 7.815178899864659e-01 1.37153e-11 5.14746e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 1.179982514946027e+00 1.179982514988795e+00 4.27689e-11 1.46835e-10 2 1.264433934543410e-03 1.264433946130363e-03 1.15870e-11 1.11414e-10 3 -6.220104623465729e-01 -6.220104623299677e-01 1.66052e-11 3.38176e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.645671856059460e+00 1.645671856099633e+00 4.01723e-11 7.83751e-11 2 -9.906856164597184e-01 -9.906856164507118e-01 9.00657e-12 7.19658e-11 3 -4.894232059218850e-01 -4.894232059116895e-01 1.01956e-11 3.66489e-10 ----------------------------------------------------------------------------------------------------- 4 U 1 -3.248784904087534e+00 -3.248784904061321e+00 2.62128e-11 1.38832e-10 2 -3.486186441500998e-01 -3.486186441602998e-01 1.02000e-11 2.78590e-10 3 -9.684028346356914e-01 -9.684028346416056e-01 5.91416e-12 1.79699e-10 ----------------------------------------------------------------------------------------------------- 5 U 1 -1.702699046665406e+00 -1.702699046657923e+00 7.48246e-12 3.88555e-10 2 -1.701215829540718e-01 -1.701215829588094e-01 4.73763e-12 6.22272e-12 3 5.756709749777390e-01 5.756709749796391e-01 1.90015e-12 1.12294e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.755079370293853e+00 1.755079370276539e+00 1.73135e-11 6.37983e-11 2 8.342708276726536e-01 8.342708276878172e-01 1.51636e-11 1.68950e-09 * 3 -1.855512345086578e+00 -1.855512345093155e+00 6.57763e-12 4.48406e-11 ----------------------------------------------------------------------------------------------------- 7 U 1 -6.432159581351988e-01 -6.432159581540063e-01 1.88075e-11 4.93220e-09 * 2 2.779408525634766e-01 2.779408525805493e-01 1.70727e-11 1.85193e-11 3 9.530795913761827e-01 9.530795913652313e-01 1.09514e-11 7.95893e-11 ----------------------------------------------------------------------------------------------------- 8 U 1 -4.888982777017950e+00 -4.888982777078644e+00 6.06937e-11 1.24958e-10 2 -1.224630032422562e+00 -1.224630032446528e+00 2.39657e-11 2.04582e-09 * 3 5.031602927336180e-01 5.031602927432450e-01 9.62708e-12 9.06825e-11 ----------------------------------------------------------------------------------------------------- 9 U 1 9.469930559352446e-01 9.469930559348706e-01 3.74034e-13 1.31001e-11 2 -7.461137784118439e-01 -7.461137784115971e-01 2.46803e-13 1.44580e-10 3 4.371326573167471e-01 4.371326573028713e-01 1.38758e-11 1.34343e-10 ----------------------------------------------------------------------------------------------------- 10 U 1 -1.596904975802658e+00 -1.596904975798775e+00 3.88245e-12 2.63426e-10 2 1.929686510971048e+00 1.929686511007406e+00 3.63576e-11 6.82321e-11 3 -1.696481743443887e+00 -1.696481743410383e+00 3.35034e-11 1.10013e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.358730217970853e+00 1.358730217987448e+00 1.65949e-11 1.85306e-10 2 -2.416677276120993e+00 -2.416677276131443e+00 1.04503e-11 8.16325e-11 3 4.240796312026423e-01 4.240796311870067e-01 1.56356e-11 4.91347e-09 * ----------------------------------------------------------------------------------------------------- 12 U 1 -1.657671455696589e+00 -1.657671455717185e+00 2.05955e-11 8.06055e-11 2 1.245085227106329e+00 1.245085227132713e+00 2.63840e-11 2.59332e-10 3 -2.025852038958617e-01 -2.025852038544582e-01 4.14035e-11 2.11321e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 5.288941912474764e-01 5.288941912333015e-01 1.41749e-11 3.12967e-11 2 -2.090706614955216e+00 -2.090706614935228e+00 1.99880e-11 1.41301e-10 3 -1.238936417328333e+00 -1.238936417323506e+00 4.82725e-12 4.55416e-09 * ----------------------------------------------------------------------------------------------------- 14 Al 1 2.978136255527239e-01 2.978136255471692e-01 5.55472e-12 3.62819e-11 2 -5.012526389788333e-02 -5.012526389980392e-02 1.92060e-12 6.66571e-11 3 2.302005083775095e-01 2.302005083810535e-01 3.54400e-12 8.40989e-11 ----------------------------------------------------------------------------------------------------- 15 U 1 2.893629897978166e+00 2.893629897952307e+00 2.58593e-11 4.57051e-10 2 1.379224108290350e+00 1.379224108315035e+00 2.46847e-11 2.06384e-10 3 -2.667028714623361e+00 -2.667028714557686e+00 6.56750e-11 4.07640e-09 * ----------------------------------------------------------------------------------------------------- 16 U 1 1.544832486330139e+00 1.544832486343928e+00 1.37890e-11 4.67013e-11 2 1.719992867525200e+00 1.719992867525234e+00 3.37508e-14 5.10307e-10 3 2.328797801241318e+00 2.328797801229192e+00 1.21263e-11 7.42379e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.366113045042096e-01 2.366113045032637e-01 9.45855e-13 2.68008e-12 2 2.224850768686606e-01 2.224850768595423e-01 9.11826e-12 7.49451e-11 3 -1.099560355973023e-02 -1.099560357511821e-02 1.53880e-11 1.80338e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.000005825675686e+00 2.000005825702853e+00 2.71672e-11 4.32125e-11 2 -9.198807548392000e-01 -9.198807548251793e-01 1.40207e-11 5.82991e-11 3 -1.240660267698808e+00 -1.240660267701534e+00 2.72604e-12 1.79764e-10 ----------------------------------------------------------------------------------------------------- 19 U 1 1.440840832597093e+00 1.440840832597190e+00 9.74776e-14 4.53469e-10 2 3.782973048618128e-01 3.782973048509946e-01 1.08182e-11 8.29747e-12 3 -5.826116065253337e-01 -5.826116065075583e-01 1.77754e-11 4.83682e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.859255193397104e+00 -1.859255193380317e+00 1.67866e-11 9.36640e-11 2 -5.968952492247296e-01 -5.968952492176269e-01 7.10265e-12 1.95759e-10 3 5.863531943393409e-01 5.863531943408126e-01 1.47171e-12 9.40656e-09 * ----------------------------------------------------------------------------------------------------- 21 Al 1 -5.419008008240037e-01 -5.419008008339170e-01 9.91329e-12 4.04283e-10 2 -2.117405021892889e-01 -2.117405022207171e-01 3.14282e-11 2.59134e-10 3 -5.723232524969304e-02 -5.723232530133562e-02 5.16426e-11 1.77370e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.444027713611692e+00 1.444027713577706e+00 3.39857e-11 3.61904e-10 2 -1.968460547598116e+00 -1.968460547510448e+00 8.76688e-11 1.61059e-10 3 2.539687256401678e+00 2.539687256359400e+00 4.22777e-11 8.06013e-09 * ----------------------------------------------------------------------------------------------------- 23 Al 1 -4.584195254774201e-01 -4.584195254760888e-01 1.33127e-12 4.67196e-11 2 1.013039108928158e+00 1.013039108924197e+00 3.96083e-12 3.50332e-10 3 -6.727381158505475e-01 -6.727381158536163e-01 3.06877e-12 1.58622e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -1.691345827006947e-01 -1.691345827492833e-01 4.85886e-11 4.78156e-10 2 -1.969365638827462e-01 -1.969365639295398e-01 4.67935e-11 8.58475e-11 3 2.038819586262911e-01 2.038819585163181e-01 1.09973e-10 4.08502e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.282616795505964e+00 -1.282616795506916e+00 9.51683e-13 6.50589e-10 2 3.214938417990807e-01 3.214938417921041e-01 6.97664e-12 7.39279e-09 * 3 4.375706038716054e-01 4.375706038711140e-01 4.91440e-13 4.47712e-10 ----------------------------------------------------------------------------------------------------- 26 U 1 7.851170979606863e-01 7.851170979379691e-01 2.27172e-11 2.08476e-10 2 1.536480543533050e+00 1.536480543499452e+00 3.35985e-11 7.08837e-09 * 3 -1.385378821446657e+00 -1.385378821470086e+00 2.34297e-11 1.58249e-10 ----------------------------------------------------------------------------------------------------- 27 U 1 2.776263280619964e+00 2.776263280565650e+00 5.43134e-11 5.84057e-10 2 4.526386775559672e-01 4.526386775617793e-01 5.81218e-12 3.98475e-10 3 2.804360193872599e+00 2.804360193863368e+00 9.23173e-12 3.87876e-10 ----------------------------------------------------------------------------------------------------- 28 U 1 -1.076383705649524e-01 -1.076383705681010e-01 3.14865e-12 2.39993e-10 2 -9.135386804843169e-01 -9.135386804742455e-01 1.00714e-11 1.34468e-10 3 -6.552143064171640e-01 -6.552143064188252e-01 1.66112e-12 2.78484e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -4.756557650609364e+00 -4.756557650699124e+00 8.97602e-11 4.32649e-10 2 -7.506159056107126e-02 -7.506159056403724e-02 2.96599e-12 2.24673e-10 3 1.884426008105808e+00 1.884426008075998e+00 2.98104e-11 3.47789e-10 ----------------------------------------------------------------------------------------------------- 30 U 1 6.625554776864965e-01 6.625554776691529e-01 1.73436e-11 3.11992e-10 2 1.634566277451567e+00 1.634566277436229e+00 1.53380e-11 1.79729e-10 3 -5.258797678263458e-01 -5.258797678464495e-01 2.01037e-11 4.25342e-09 * ----------------------------------------------------------------------------------------------------- 31 U 1 -7.741888223416695e-01 -7.741888223537069e-01 1.20374e-11 2.69256e-10 2 -6.119971270420175e-01 -6.119971270338525e-01 8.16502e-12 2.04675e-11 3 -2.417477789137959e-01 -2.417477789258935e-01 1.20976e-11 2.62430e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.234271480136026e+00 1.234271480132036e+00 3.98903e-12 1.17737e-10 2 -3.462975673932430e-01 -3.462975673902894e-01 2.95353e-12 3.44268e-10 3 4.229209583269819e-01 4.229209583261835e-01 7.98361e-13 1.85535e-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 = 2, direction = 2: |F_model - F_numer| error = ----------------------- = 9.16375e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.16375e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 9.16375e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.