!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000 Supported species : Al Fe 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 = 4.070949554443359 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.941569340485904e-01 3.941569340254920e-01 2.30984e-11 2.10418e-10 2 -2.765259406712467e-02 -2.765259404623471e-02 2.08900e-11 2.72432e-10 3 2.242510313702148e-02 2.242510316404566e-02 2.70242e-11 9.50378e-10 * ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.327192173937404e-01 -4.327192173883513e-01 5.38908e-12 4.26676e-11 2 2.526414215122838e-01 2.526414214892648e-01 2.30190e-11 5.09869e-11 3 4.161260449306147e-01 4.161260449276867e-01 2.92799e-12 5.13075e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 9.490496639243556e-02 9.490496639396342e-02 1.52786e-12 9.56204e-11 2 4.421979477962776e-01 4.421979477921373e-01 4.14024e-12 1.79624e-10 3 -1.873320551152790e-01 -1.873320551192564e-01 3.97740e-12 6.57510e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 5.705290887167804e-01 5.705290886869826e-01 2.97978e-11 5.53397e-10 2 2.945521777861005e-01 2.945521777931369e-01 7.03637e-12 2.74796e-10 3 6.520413635661401e-01 6.520413635360160e-01 3.01240e-11 2.46252e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 1.661060728333899e-01 1.661060727906623e-01 4.27275e-11 6.11675e-11 2 1.489116222493806e-01 1.489116222492666e-01 1.13992e-13 1.43855e-10 3 2.614049193132460e-01 2.614049193263314e-01 1.30854e-11 2.36989e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.360806398761023e-01 -3.360806398786923e-01 2.59004e-12 1.41136e-11 2 2.518010240841088e-01 2.518010240878001e-01 3.69133e-12 3.35147e-11 3 3.898528233077914e-01 3.898528233093572e-01 1.56580e-12 7.77773e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.279305734284192e-01 2.279305734458119e-01 1.73928e-11 2.58189e-09 * 2 -7.832875671870070e-01 -7.832875671798267e-01 7.18026e-12 7.67695e-11 3 -1.115905757232957e+00 -1.115905757235572e+00 2.61502e-12 1.67116e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -8.205047325607692e-01 -8.205047325531420e-01 7.62712e-12 6.14049e-11 2 -5.840985383922922e-01 -5.840985383752383e-01 1.70539e-11 1.95891e-09 * 3 -3.692722704325586e-01 -3.692722704292545e-01 3.30402e-12 5.10458e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.153414326599583e-01 -1.153414326230764e-01 3.68819e-11 8.37740e-11 2 -6.889692154009126e-01 -6.889692154069880e-01 6.07536e-12 1.57519e-09 * 3 -4.459020885181569e-01 -4.459020885106523e-01 7.50466e-12 4.57607e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 -4.079489811674207e-01 -4.079489811193721e-01 4.80486e-11 1.67768e-10 2 1.029048048532011e+00 1.029048048547522e+00 1.55114e-11 2.45009e-09 * 3 -9.168743685641068e-01 -9.168743685709948e-01 6.88805e-12 1.78983e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.964724960418342e-01 -4.964724960662738e-01 2.44396e-11 1.56047e-10 2 -1.221994555800862e+00 -1.221994555800861e+00 1.77636e-15 2.02045e-10 3 1.458705716724548e+00 1.458705716736170e+00 1.16223e-11 3.25209e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 1.224124941576270e-01 1.224124941427504e-01 1.48766e-11 1.49607e-10 2 3.248839528239708e-01 3.248839528205525e-01 3.41827e-12 7.83459e-11 3 5.138446590736563e-01 5.138446590485771e-01 2.50792e-11 4.84875e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 1.082116276613121e-01 1.082116276846806e-01 2.33686e-11 2.60107e-10 2 -9.304338662891708e-01 -9.304338662691668e-01 2.00040e-11 1.88218e-10 3 -1.567013237985081e+00 -1.567013237976370e+00 8.71148e-12 2.76394e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -3.463514896099563e-01 -3.463514896032784e-01 6.67794e-12 2.03954e-12 2 -1.948483714175896e-01 -1.948483714269810e-01 9.39140e-12 9.24069e-11 3 2.247352065333472e-01 2.247352065174997e-01 1.58475e-11 8.91130e-10 * ----------------------------------------------------------------------------------------------------- 15 Al 1 1.291796147519200e+00 1.291796147492132e+00 2.70679e-11 1.99886e-10 2 -2.076030522727107e-01 -2.076030522570609e-01 1.56499e-11 2.46098e-10 3 5.090601210773440e-01 5.090601210313681e-01 4.59759e-11 1.77627e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 7.307642700195087e-01 7.307642700412648e-01 2.17560e-11 1.21344e-10 2 1.124825972433400e+00 1.124825972425723e+00 7.67719e-12 6.85676e-11 3 7.304256634253919e-01 7.304256634651226e-01 3.97307e-11 1.47023e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -1.139053562964213e-02 -1.139053562742432e-02 2.21781e-12 1.05460e-10 2 1.933315136895210e-01 1.933315136830786e-01 6.44243e-12 1.39803e-10 3 -2.589151381441570e-01 -2.589151381317039e-01 1.24531e-11 1.14700e-09 * ----------------------------------------------------------------------------------------------------- 18 Al 1 2.695130933340199e-01 2.695130933116567e-01 2.23632e-11 2.61659e-10 2 7.116281279801050e-01 7.116281279893130e-01 9.20797e-12 1.45088e-10 3 -4.049447222194263e-01 -4.049447222227766e-01 3.35026e-12 1.83029e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 3.545506717299567e-01 3.545506717195487e-01 1.04080e-11 1.04617e-10 2 -4.715129934356986e-02 -4.715129932183634e-02 2.17335e-11 1.13731e-10 3 2.765985537971508e-01 2.765985537806602e-01 1.64906e-11 2.95207e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.809169450921009e-01 1.809169450827870e-01 9.31391e-12 1.39178e-09 * 2 2.777047675288492e-01 2.777047675738347e-01 4.49855e-11 1.70454e-10 3 -3.619469405232185e-01 -3.619469405178073e-01 5.41117e-12 2.73365e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -7.021534787569215e-01 -7.021534787152635e-01 4.16580e-11 3.77460e-10 2 2.227876974539781e-01 2.227876974518931e-01 2.08492e-12 4.88336e-11 3 4.084716018247198e-01 4.084716017944948e-01 3.02249e-11 9.95751e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 5.511682674771440e-02 5.511682673353672e-02 1.41777e-11 2.23378e-11 2 1.138742062380643e+00 1.138742062378502e+00 2.14184e-12 4.38565e-11 3 1.217385172089450e+00 1.217385172135092e+00 4.56424e-11 4.51545e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -4.083406656241569e-01 -4.083406656339729e-01 9.81593e-12 8.88253e-11 2 2.677163196356356e-01 2.677163196356040e-01 3.15858e-14 8.14948e-11 3 -4.147204919875814e-01 -4.147204919852040e-01 2.37738e-12 6.13326e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 2.513951902566800e-01 2.513951902366691e-01 2.00109e-11 7.47078e-10 2 1.158650817339261e-01 1.158650817632618e-01 2.93357e-11 2.72172e-10 3 -5.919524499632588e-01 -5.919524499705550e-01 7.29616e-12 3.16784e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -7.329882613589369e-01 -7.329882613866714e-01 2.77345e-11 1.50327e-10 2 -6.976517863604283e-01 -6.976517863893464e-01 2.89181e-11 1.33932e-09 * 3 -9.004543017823093e-01 -9.004543017873152e-01 5.00588e-12 4.08080e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.724659786121643e-01 -4.724659786195142e-01 7.34990e-12 1.57498e-10 2 8.970797764867930e-01 8.970797764917062e-01 4.91318e-12 2.24679e-11 3 -6.532558319544383e-01 -6.532558319388539e-01 1.55843e-11 8.58181e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 8.920077624716819e-01 8.920077625095717e-01 3.78898e-11 2.40169e-10 2 -1.875721542230439e+00 -1.875721542406763e+00 1.76325e-10 2.43246e-10 3 1.059242237453635e+00 1.059242237424354e+00 2.92810e-11 1.52260e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -3.272367896880938e-01 -3.272367896727351e-01 1.53587e-11 1.87587e-10 2 5.552467974319836e-01 5.552467974375820e-01 5.59841e-12 2.51875e-10 3 -1.091368565555259e-01 -1.091368565439617e-01 1.15642e-11 2.17250e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 8.887707294606981e-02 8.887707294916243e-02 3.09262e-12 3.46305e-10 2 -6.202537265065166e-01 -6.202537265539206e-01 4.74041e-11 1.35293e-10 3 4.628416086697016e-01 4.628416086585830e-01 1.11186e-11 8.75221e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -3.277486066863791e-01 -3.277486066962007e-01 9.82159e-12 2.16562e-10 2 1.246482983848822e-01 1.246482983822258e-01 2.65640e-12 1.06695e-10 3 -3.260833934291987e-01 -3.260833934350394e-01 5.84077e-12 1.82536e-09 * ----------------------------------------------------------------------------------------------------- 31 Al 1 -1.660009833622016e-01 -1.660009833882204e-01 2.60187e-11 5.36107e-06 * 2 -8.036367167377144e-01 -8.036367166935251e-01 4.41893e-11 3.26410e-10 3 1.526745252530837e-01 1.526745252141453e-01 3.89384e-11 1.37563e-09 * ----------------------------------------------------------------------------------------------------- 32 Al 1 3.045545516727911e-01 3.045545516536818e-01 1.91093e-11 1.21083e-10 2 3.096902220824873e-01 3.096902221035840e-01 2.10967e-11 6.48581e-11 3 -1.321254157695886e-01 -1.321254157667672e-01 2.82138e-12 5.40918e-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 = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 7.55443e-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 = Fe | a0 = 3.6043434143066406 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 7.788922515900255e-01 7.788922516128144e-01 2.27889e-11 6.32351e-11 2 4.290171702711026e-01 4.290171702713546e-01 2.51965e-13 8.51158e-12 3 6.291053760380378e-01 6.291053760378309e-01 2.06946e-13 1.48870e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.301979821173375e+00 -1.301979821175846e+00 2.47113e-12 4.12261e-10 2 -1.421099861891696e+00 -1.421099861894604e+00 2.90767e-12 4.54066e-11 3 2.124197108982316e-01 2.124197109005689e-01 2.33727e-12 3.65638e-09 * ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.893237085924364e-01 -6.893237086073245e-01 1.48881e-11 1.13493e-10 2 -9.937201226631901e-01 -9.937201226527097e-01 1.04804e-11 1.99189e-10 3 -6.705191062910751e-01 -6.705191062856845e-01 5.39069e-12 4.88809e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 3.098606407173289e-01 3.098606406914933e-01 2.58356e-11 2.56318e-10 2 1.427658485267456e-01 1.427658485163850e-01 1.03607e-11 6.53709e-10 3 7.191474895682610e-01 7.191474895726597e-01 4.39870e-12 7.86504e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -7.684214317190632e-02 -7.684214314429212e-02 2.76142e-11 4.67757e-10 2 1.985128427381432e-01 1.985128426976359e-01 4.05073e-11 2.21870e-10 3 5.227878051037039e-01 5.227878049881598e-01 1.15544e-10 1.32982e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -5.192491505921784e-01 -5.192491505887943e-01 3.38407e-12 7.29204e-11 2 7.611968614887366e-01 7.611968614543015e-01 3.44350e-11 1.89418e-10 3 2.421016306011035e-01 2.421016305686713e-01 3.24322e-11 1.71738e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -6.109584776159210e-01 -6.109584776019140e-01 1.40070e-11 1.68464e-10 2 3.412765619724206e-01 3.412765619664114e-01 6.00914e-12 1.47942e-09 3 5.900584600080326e-01 5.900584600350059e-01 2.69733e-11 5.40511e-09 * ----------------------------------------------------------------------------------------------------- 8 Fe 1 9.660830336693998e-01 9.660830336741641e-01 4.76430e-12 1.51761e-10 2 9.677803720032995e-01 9.677803720216087e-01 1.83092e-11 2.09219e-10 3 -5.198001438848915e-01 -5.198001439132195e-01 2.83280e-11 1.10838e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -4.000270810361573e-02 -4.000270810908443e-02 5.46871e-12 1.47656e-10 2 -9.934196786891232e-01 -9.934196786942321e-01 5.10891e-12 5.72503e-11 3 -1.079291102886767e+00 -1.079291102901713e+00 1.49454e-11 1.65408e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -6.464821348408566e-01 -6.464821348430311e-01 2.17448e-12 3.93855e-10 2 1.760789484580637e+00 1.760789484555199e+00 2.54381e-11 7.97766e-11 3 -1.614893958056676e+00 -1.614893958028211e+00 2.84657e-11 9.73563e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 9.240747153445938e-01 9.240747153044601e-01 4.01338e-11 1.85646e-10 2 -2.844843753402055e+00 -2.844843753423140e+00 2.10849e-11 2.52991e-10 3 1.523910148525444e+00 1.523910148564724e+00 3.92799e-11 7.86866e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -4.289016332330431e-01 -4.289016332648837e-01 3.18406e-11 2.66358e-10 2 7.564368513370775e-01 7.564368513287345e-01 8.34299e-12 5.41303e-11 3 9.480903059286644e-01 9.480903059534537e-01 2.47893e-11 3.18253e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 2.441253022519058e+00 2.441253022533940e+00 1.48819e-11 1.01269e-09 2 8.634377585029896e-01 8.634377585350147e-01 3.20250e-11 1.17919e-08 * 3 6.526180103114859e-01 6.526180103174056e-01 5.91971e-12 2.64236e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.824373626181855e-01 -7.824373626156117e-01 2.57383e-12 3.89611e-11 2 -6.240504481268395e-01 -6.240504481221766e-01 4.66294e-12 5.90049e-11 3 9.766937182540502e-01 9.766937182571196e-01 3.06943e-12 3.30340e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -7.900037137543842e-01 -7.900037137562315e-01 1.84730e-12 1.95737e-10 2 3.897079620848700e-01 3.897079621105130e-01 2.56429e-11 3.45867e-09 * 3 -1.116683337925803e+00 -1.116683337969612e+00 4.38090e-11 1.22182e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 9.309849535823567e-01 9.309849536026349e-01 2.02782e-11 1.07263e-10 2 -1.014239328800946e+00 -1.014239328816534e+00 1.55882e-11 2.35072e-10 3 3.984888250083830e-01 3.984888250116380e-01 3.25506e-12 3.63812e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.294216031410991e-01 9.294216030881270e-01 5.29721e-11 2.67366e-10 2 1.080364929893995e+00 1.080364929898344e+00 4.34963e-12 7.29024e-11 3 -1.671464080827808e-02 -1.671464080034226e-02 7.93583e-12 2.17821e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -1.938399371897670e+00 -1.938399371928148e+00 3.04785e-11 1.31545e-09 2 9.172451101780625e-01 9.172451101894485e-01 1.13860e-11 1.14291e-10 3 9.316557275164769e-01 9.316557275963299e-01 7.98530e-11 3.09542e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.427083005019450e-01 -1.427083005190815e-01 1.71365e-11 2.37906e-10 2 7.727093312488065e-01 7.727093312572620e-01 8.45557e-12 9.30043e-10 3 -9.712646290935062e-01 -9.712646291085836e-01 1.50774e-11 1.07014e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 9.170298689399774e-01 9.170298689435428e-01 3.56537e-12 7.78908e-11 2 -9.162157804600901e-01 -9.162157804608787e-01 7.88591e-13 4.07016e-10 3 -3.104855052243444e-01 -3.104855051962566e-01 2.80879e-11 1.32401e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.503118472046258e+00 -1.503118472001641e+00 4.46165e-11 1.36066e-09 2 -1.124618983419464e+00 -1.124618983436049e+00 1.65847e-11 4.32051e-10 3 -1.227578214281647e+00 -1.227578214275745e+00 5.90283e-12 1.27076e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 4.056837328583395e-01 4.056837328330640e-01 2.52755e-11 1.23793e-09 2 -8.159037307063535e-03 -8.159037295905388e-03 1.11581e-11 4.67924e-10 3 -2.572201259859579e-01 -2.572201260061796e-01 2.02217e-11 3.72309e-09 * ----------------------------------------------------------------------------------------------------- 23 Fe 1 8.422920650264857e-01 8.422920650223462e-01 4.13947e-12 2.53962e-10 2 1.547124943130269e-01 1.547124943735093e-01 6.04823e-11 4.20460e-11 3 1.298799681310353e+00 1.298799681364151e+00 5.37976e-11 1.85114e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 4.302870026165725e-01 4.302870026015521e-01 1.50205e-11 2.07707e-09 * 2 2.870378361469594e-01 2.870378360758694e-01 7.10900e-11 2.44063e-10 3 -1.586826364677320e-01 -1.586826364469722e-01 2.07599e-11 1.03932e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.446715591649168e+00 -1.446715591598529e+00 5.06393e-11 1.24330e-09 2 9.720303777008732e-02 9.720303779038771e-02 2.03004e-11 1.18470e-10 3 -2.075457098801651e+00 -2.075457098717166e+00 8.44853e-11 4.33781e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 6.993039573217082e-01 6.993039573162583e-01 5.44997e-12 2.90709e-10 2 1.229623772355380e+00 1.229623772352517e+00 2.86282e-12 1.33113e-10 3 1.060409931967534e+00 1.060409931950502e+00 1.70315e-11 8.80387e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 2.096547963853251e+00 2.096547963675529e+00 1.77722e-10 2.30666e-10 2 -3.601781520193101e-01 -3.601781519809303e-01 3.83797e-11 1.39762e-10 3 1.320398453924602e+00 1.320398453895420e+00 2.91815e-11 7.66985e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.981551596013600e-01 2.981551595937694e-01 7.59065e-12 1.29429e-10 2 -4.642400574441524e-01 -4.642400574565047e-01 1.23523e-11 1.05253e-09 3 -7.454245253026854e-01 -7.454245252807399e-01 2.19456e-11 5.86452e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -5.843293853999970e-01 -5.843293853983773e-01 1.61970e-12 1.14770e-07 * 2 6.156186992943927e-01 6.156186993507357e-01 5.63429e-11 3.40905e-09 * 3 -3.693343003925653e-01 -3.693343005442621e-01 1.51697e-10 7.21861e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -6.734735919572846e-01 -6.734735918720177e-01 8.52669e-11 1.20422e-10 2 -7.302836834531403e-01 -7.302836834538349e-01 6.94556e-13 1.96634e-10 3 2.532621767477911e-01 2.532621767488396e-01 1.04849e-12 4.11259e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -5.876900540506962e-01 -5.876900540315800e-01 1.91162e-11 2.04338e-10 2 3.092620008150466e-01 3.092620007996486e-01 1.53980e-11 8.40380e-10 3 -4.081755235950040e-01 -4.081755235773600e-01 1.76439e-11 1.41457e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -2.072543495826369e-01 -2.072543495997666e-01 1.71297e-11 5.15102e-10 2 -5.796300378447079e-01 -5.796300378376144e-01 7.09355e-12 4.46699e-11 3 -7.384226027135673e-01 -7.384226026726813e-01 4.08860e-11 2.06152e-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 = 22, direction = 2: |F_model - F_numer| error = ----------------------- = 1.36758e-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 Fe | a0 = 3.6817040333524336 | (Configuration in file "config-AlFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.221308765935343e-01 5.221308765975645e-01 4.03022e-12 2.24386e-11 2 2.204051984075040e-01 2.204051984352034e-01 2.76994e-11 6.76456e-11 3 8.371969543450657e-01 8.371969543570880e-01 1.20223e-11 2.76507e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 1.432094873920268e+00 1.432094873948892e+00 2.86240e-11 1.43076e-10 2 -1.948331148712763e+00 -1.948331148714282e+00 1.51834e-12 9.40485e-11 3 -1.421270759322429e+00 -1.421270759306483e+00 1.59459e-11 2.19178e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -1.292219625098831e+00 -1.292219625098682e+00 1.48770e-13 1.05195e-10 2 7.037554240468006e-01 7.037554240206517e-01 2.61489e-11 2.94538e-10 3 -7.722886553283055e-01 -7.722886553327607e-01 4.45521e-12 1.82162e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -6.082118815323626e-01 -6.082118815322560e-01 1.06581e-13 1.03452e-10 2 -1.253004657149204e+00 -1.253004657168659e+00 1.94547e-11 5.86851e-11 3 2.947509578727139e-01 2.947509578751866e-01 2.47269e-12 1.38543e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.979455669703967e+00 -1.979455669712312e+00 8.34488e-12 6.36697e-11 2 1.393188311028759e+00 1.393188311025858e+00 2.90079e-12 4.25568e-11 3 -5.598285544061727e-01 -5.598285544096429e-01 3.47011e-12 8.94481e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -2.405905816834202e-01 -2.405905816786466e-01 4.77363e-12 1.30045e-10 2 9.968279689277587e-01 9.968279689380609e-01 1.03022e-11 9.20973e-11 3 -3.293542359211453e-01 -3.293542359305848e-01 9.43950e-12 2.88310e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -2.376167038444017e-01 -2.376167038460078e-01 1.60610e-12 4.51600e-09 * 2 -1.961982574111703e+00 -1.961982574071164e+00 4.05389e-11 2.24168e-10 3 2.590312633943678e+00 2.590312633962896e+00 1.92175e-11 2.58482e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -7.555201103864886e-01 -7.555201103509633e-01 3.55252e-11 5.29789e-06 * 2 3.542189542172605e+00 3.542189542181648e+00 9.04388e-12 7.27861e-10 3 4.117914712701498e-01 4.117914712623488e-01 7.80104e-12 1.05089e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.739348657713623e-01 -1.739348657885435e-01 1.71812e-11 4.94612e-11 2 -5.036377146428761e-02 -5.036377147351688e-02 9.22927e-12 1.26817e-10 3 -1.067871507818247e+00 -1.067871507826974e+00 8.72724e-12 5.57387e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 6.198200539011098e-02 6.198200534435596e-02 4.57550e-11 2.24745e-10 2 -3.196357603842171e-01 -3.196357603454493e-01 3.87679e-11 2.39413e-10 3 3.605433740998264e-01 3.605433740835619e-01 1.62645e-11 2.55903e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 3.104657840499382e-01 3.104657840054027e-01 4.45355e-11 1.02698e-10 2 1.164413229376261e+00 1.164413229380843e+00 4.58211e-12 4.36097e-09 * 3 -3.640895950264058e-01 -3.640895950175531e-01 8.85275e-12 1.23430e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -4.253893561552315e-01 -4.253893561313563e-01 2.38752e-11 1.98611e-10 2 1.233964981454242e+00 1.233964981439671e+00 1.45710e-11 2.17927e-10 3 4.861722999895517e-01 4.861722999804906e-01 9.06114e-12 9.34531e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -9.690170702559699e-02 -9.690170698599185e-02 3.96051e-11 2.04564e-10 2 -1.039927581535683e+00 -1.039927581523814e+00 1.18685e-11 6.48883e-11 3 4.461441921080273e-01 4.461441920907899e-01 1.72374e-11 8.03146e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 2.763824168859564e-01 2.763824169018427e-01 1.58862e-11 7.34726e-11 2 4.124461868877672e-01 4.124461868815927e-01 6.17451e-12 3.01363e-10 3 -7.376106893412852e-02 -7.376106897986391e-02 4.57354e-11 1.58576e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 5.973311282404453e-01 5.973311282471987e-01 6.75338e-12 1.55115e-10 2 -1.514451890050666e+00 -1.514451890050568e+00 9.79217e-14 6.22133e-10 3 -6.731161395706444e-01 -6.731161395682027e-01 2.44171e-12 7.48683e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -1.387380108688210e+00 -1.387380108708543e+00 2.03335e-11 4.13624e-10 2 9.214346969250207e-01 9.214346969155064e-01 9.51428e-12 4.23368e-10 3 -3.436734279962694e-01 -3.436734279247540e-01 7.15154e-11 1.05770e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.007064205289717e-01 9.007064205428379e-01 1.38662e-11 1.48956e-10 2 5.562482973772264e-01 5.562482973846906e-01 7.46425e-12 2.59172e-09 * 3 -1.560681351028132e-01 -1.560681351042940e-01 1.48076e-12 8.89000e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.189706464397524e-01 -5.189706464608754e-01 2.11230e-11 1.09676e-10 2 -1.550674596285754e+00 -1.550674596187559e+00 9.81955e-11 2.55199e-10 3 1.345147912120543e+00 1.345147912167902e+00 4.73588e-11 9.54886e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 -5.443398727188219e-01 -5.443398727177814e-01 1.04050e-12 6.95380e-10 2 8.930666786467452e-01 8.930666786462260e-01 5.19140e-13 2.47657e-09 * 3 -5.760492940488317e-01 -5.760492940587572e-01 9.92550e-12 1.23994e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 3.552331816653567e-01 3.552331816473446e-01 1.80121e-11 2.46369e-10 2 -5.815981881400980e-01 -5.815981881274874e-01 1.26106e-11 2.10525e-10 3 -9.206149543536277e-01 -9.206149543259653e-01 2.76624e-11 1.56820e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 2.425546095527969e+00 2.425546095539053e+00 1.10840e-11 3.06928e-11 2 -1.581968318397422e+00 -1.581968318417215e+00 1.97933e-11 1.86596e-10 3 -5.461978525709541e-02 -5.461978525173673e-02 5.35868e-12 3.04391e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 6.028652528038632e-01 6.028652527952598e-01 8.60334e-12 8.84812e-11 2 7.646181918173558e-01 7.646181917469091e-01 7.04466e-11 2.20905e-10 3 -8.006202319420054e-01 -8.006202319644508e-01 2.24454e-11 1.21039e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 6.687871180337116e-01 6.687871180367896e-01 3.07798e-12 2.37460e-10 2 -1.281119416049221e+00 -1.281119416069465e+00 2.02436e-11 6.65592e-10 3 5.029308973306366e-01 5.029308973282329e-01 2.40363e-12 2.98817e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -1.799148736635367e+00 -1.799148736543974e+00 9.13933e-11 2.56624e-10 2 1.092161024028939e+00 1.092161024017156e+00 1.17830e-11 9.72746e-11 3 1.087770618077977e+00 1.087770618053433e+00 2.45441e-11 9.68449e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 6.870098730593787e-01 6.870098730555170e-01 3.86169e-12 5.68915e-09 * 2 -1.319072572107377e-01 -1.319072572215736e-01 1.08359e-11 2.05612e-10 3 5.039887783112745e-01 5.039887782898114e-01 2.14632e-11 1.27792e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.628745054372715e-01 -4.628745054415253e-01 4.25376e-12 1.41824e-11 2 1.375313658197694e-02 1.375313661570411e-02 3.37272e-11 8.97069e-11 3 1.250983036724439e+00 1.250983036715855e+00 8.58469e-12 1.13251e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -6.438999520399796e-02 -6.438999520871502e-02 4.71706e-12 1.00498e-09 2 3.599409519411844e-01 3.599409519156979e-01 2.54864e-11 3.47868e-10 3 9.250189344997332e-01 9.250189345087299e-01 8.99669e-12 7.24081e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 7.646898395257905e-01 7.646898395137396e-01 1.20509e-11 2.86985e-10 2 -8.810132251114218e-01 -8.810132251226077e-01 1.11859e-11 1.59906e-09 * 3 -7.649225513893220e-01 -7.649225513908369e-01 1.51490e-12 6.72115e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 2.327221068278455e+00 2.327221068259828e+00 1.86264e-11 1.35570e-08 * 2 9.305694615830735e-01 9.305694615898910e-01 6.81744e-12 8.27871e-10 3 -1.823717643401140e+00 -1.823717643294884e+00 1.06256e-10 2.71311e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -2.992194449184668e-01 -2.992194449358064e-01 1.73396e-11 4.95261e-10 2 -8.807850944753008e-01 -8.807850945809066e-01 1.05606e-10 2.96871e-10 3 8.501421758563076e-01 8.501421758653849e-01 9.07729e-12 1.36478e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.002137557213614e+00 -1.002137557208062e+00 5.55200e-12 3.21734e-09 * 2 4.338042166491992e-01 4.338042166513378e-01 2.13868e-12 1.41217e-10 3 -5.190175038046640e-01 -5.190175037714043e-01 3.32597e-11 3.31504e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 -4.414456604658710e-02 -4.414456604666618e-02 7.90826e-14 3.44119e-10 2 -6.560240187739375e-01 -6.560240188216740e-01 4.77366e-11 1.93657e-10 3 -6.720101929266782e-01 -6.720101929637381e-01 3.70599e-11 1.33356e-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 = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 2.45233e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.45233e-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: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.45233e-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.