!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 Supported species : Cr 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 = Cr | a0 = 3.76000118256 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 2.930324645645230e-01 2.930324653046451e-01 7.40122e-10 2.86296e-09 2 -2.104477448630664e-01 -2.104477441834371e-01 6.79629e-10 4.74430e-09 3 -3.712209037671232e-01 -3.712209039402862e-01 1.73163e-10 2.37202e-09 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -3.891112046805122e+00 -3.891112046494086e+00 3.11036e-10 8.49453e-10 2 5.075291517498141e+00 5.075291517040300e+00 4.57841e-10 3.31852e-09 3 1.404075798628786e+00 1.404075798641621e+00 1.28348e-11 1.65335e-09 ----------------------------------------------------------------------------------------------------- 3 Cr 1 9.218793914532482e-01 9.218793879404469e-01 3.51280e-09 5.90496e-09 2 9.804215217440224e-01 9.804215217925171e-01 4.84947e-11 6.33183e-10 3 4.473727052732291e-01 4.473727056185240e-01 3.45295e-10 3.02443e-09 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.379034535635795e+00 1.379034535615077e+00 2.07176e-11 1.37351e-09 2 -2.827110856686960e-02 -2.827110711501263e-02 1.45186e-09 3.95342e-08 * 3 8.501894496256086e-01 8.501894494761367e-01 1.49472e-10 1.92595e-09 ----------------------------------------------------------------------------------------------------- 5 Cr 1 3.930581937028919e+00 3.930581936899739e+00 1.29180e-10 9.81662e-10 2 -3.518598579670083e+00 -3.518598579838522e+00 1.68439e-10 1.16627e-09 3 9.447907842044688e-01 9.447907841978287e-01 6.64013e-12 9.29828e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -1.007740237090885e+00 -1.007740237723126e+00 6.32241e-10 9.19487e-10 2 1.463432066670757e+00 1.463432066852659e+00 1.81902e-10 2.05578e-09 3 1.023854702974096e+00 1.023854702983576e+00 9.47975e-12 8.16737e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -2.954431575525392e-01 -2.954431573241762e-01 2.28363e-10 1.40799e-09 2 -2.913285710206869e+00 -2.913285710177473e+00 2.93960e-11 2.12688e-09 3 -3.099958250772763e+00 -3.099958250626281e+00 1.46483e-10 1.20021e-08 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -2.285763300694105e+00 -2.285763301425869e+00 7.31764e-10 2.01355e-09 2 -1.653830031125562e+00 -1.653830032539571e+00 1.41401e-09 6.75066e-10 3 -1.268697226772442e+00 -1.268697226394884e+00 3.77558e-10 8.17483e-09 ----------------------------------------------------------------------------------------------------- 9 Cr 1 1.015698645148434e-01 1.015698650195877e-01 5.04744e-10 1.91476e-09 2 -1.396762959258952e+00 -1.396762962145003e+00 2.88605e-09 3.02332e-09 3 -6.855956128716041e-01 -6.855956130137018e-01 1.42098e-10 2.43703e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -5.462096267645460e-01 -5.462096269184941e-01 1.53948e-10 3.58725e-08 * 2 6.321506170032125e-01 6.321506169582319e-01 4.49806e-11 8.93556e-10 3 -1.042141529059627e+00 -1.042141529065457e+00 5.82911e-12 1.48690e-09 ----------------------------------------------------------------------------------------------------- 11 Cr 1 2.777331540021685e+00 2.777331538559420e+00 1.46227e-09 6.37640e-08 * 2 -1.525119858746517e+00 -1.525119858739953e+00 6.56386e-12 4.63877e-10 3 -4.336194603912548e-02 -4.336194594074305e-02 9.83824e-11 2.08627e-09 ----------------------------------------------------------------------------------------------------- 12 Cr 1 1.653131801333359e-01 1.653131801458952e-01 1.25593e-11 1.92960e-08 * 2 1.112085804850150e+00 1.112085804363311e+00 4.86839e-10 1.42413e-09 3 7.599447818989844e-01 7.599447818216130e-01 7.73714e-11 8.69923e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -2.372981010913639e+00 -2.372981010590812e+00 3.22827e-10 8.75645e-10 2 -3.093261475604895e+00 -3.093261475845305e+00 2.40410e-10 1.25493e-09 3 -2.771125982978920e+00 -2.771125981790573e+00 1.18835e-09 7.37983e-09 ----------------------------------------------------------------------------------------------------- 14 Cr 1 5.859305914052051e-01 5.859305910335413e-01 3.71664e-10 3.12271e-09 2 1.267753168018333e+00 1.267753168129084e+00 1.10751e-10 8.89927e-10 3 -2.626838525113107e-02 -2.626838594066694e-02 6.89536e-10 1.22699e-09 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.982328300486737e+00 2.982328298711366e+00 1.77537e-09 2.32974e-09 2 -2.149319628427826e+00 -2.149319628404172e+00 2.36540e-11 6.81664e-09 3 9.693054415383068e-01 9.693054414938396e-01 4.44672e-11 1.58600e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 6.384010062768010e-01 6.384010057760077e-01 5.00793e-10 1.72298e-09 2 1.645264600709801e+00 1.645264600505490e+00 2.04311e-10 8.44224e-10 3 9.984207078075944e-01 9.984207078119708e-01 4.37639e-12 2.00865e-09 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -2.682314076005137e-01 -2.682314075438623e-01 5.66514e-11 3.01734e-09 2 2.100038853745701e-03 2.100038950990474e-03 9.72448e-11 1.14174e-09 3 -1.459348063676379e+00 -1.459348063823297e+00 1.46918e-10 2.23689e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -1.950458944737870e+00 -1.950458944789362e+00 5.14926e-11 2.11765e-09 2 2.281026337244183e+00 2.281026337239942e+00 4.24150e-12 4.33678e-09 3 -1.075529674055207e+00 -1.075529674304974e+00 2.49767e-10 4.13889e-09 ----------------------------------------------------------------------------------------------------- 19 Cr 1 3.706859051513552e-01 3.706859051548679e-01 3.51275e-12 8.83343e-10 2 -1.081063929636996e+00 -1.081063929436369e+00 2.00627e-10 2.49820e-10 3 7.082959415764676e-01 7.082959412870596e-01 2.89408e-10 1.29468e-09 ----------------------------------------------------------------------------------------------------- 20 Cr 1 6.602972352254276e-01 6.602972353772497e-01 1.51822e-10 3.03087e-09 2 2.279302893702858e+00 2.279302893591643e+00 1.11215e-10 4.05277e-10 3 -1.330342400785722e-01 -1.330342400728982e-01 5.67399e-12 1.42999e-09 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.736033852343344e+00 -1.736033852321994e+00 2.13498e-11 2.13312e-09 2 -1.720384928301053e-01 -1.720384926611215e-01 1.68984e-10 1.80776e-09 3 -1.629866500228008e+00 -1.629866500473620e+00 2.45612e-10 3.27011e-08 * ----------------------------------------------------------------------------------------------------- 22 Cr 1 2.442882864674892e-01 2.442882864905306e-01 2.30414e-11 1.28520e-09 2 4.368110721828010e+00 4.368110722027912e+00 1.99901e-10 6.43854e-09 3 3.033432846131984e+00 3.033432846060319e+00 7.16649e-11 5.81895e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 6.486663406932308e-01 6.486663408869049e-01 1.93674e-10 1.88097e-09 2 2.691427602409103e-01 2.691427601136532e-01 1.27257e-10 1.44409e-09 3 1.038098538613139e+00 1.038098538436480e+00 1.76659e-10 2.76443e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 1.181295654543645e+00 1.181295654724417e+00 1.80772e-10 2.73526e-09 2 1.585142161833158e+00 1.585142161544925e+00 2.88233e-10 1.49848e-09 3 -6.760977103177769e-01 -6.760977108164232e-01 4.98646e-10 1.35233e-09 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.187744878074298e+00 -1.187744878807309e+00 7.33011e-10 2.59681e-09 2 -1.915123402262137e+00 -1.915123402476784e+00 2.14647e-10 9.84650e-10 3 1.766669717959678e+00 1.766669717872627e+00 8.70501e-11 2.92508e-09 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -1.870903105790230e+00 -1.870903104599038e+00 1.19119e-09 5.84989e-09 2 1.427958236810909e+00 1.427958236887084e+00 7.61746e-11 3.10040e-09 3 -2.804591064292582e+00 -2.804591065721878e+00 1.42930e-09 1.10122e-08 ----------------------------------------------------------------------------------------------------- 27 Cr 1 1.760960913292525e+00 1.760960913789964e+00 4.97440e-10 9.39532e-09 2 -4.959361800618796e+00 -4.959361797502729e+00 3.11607e-09 7.51666e-09 3 3.457112552783445e-01 3.457112560677280e-01 7.89384e-10 8.39971e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -1.914191801940185e+00 -1.914191801808283e+00 1.31902e-10 3.47233e-09 2 1.922787245008157e+00 1.922787245003703e+00 4.45444e-12 2.81818e-09 3 1.554549603220806e-01 1.554549605909969e-01 2.68916e-10 4.88605e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -1.158657363177708e+00 -1.158657363297424e+00 1.19716e-10 3.12956e-09 2 -2.049217261188719e+00 -2.049217262346986e+00 1.15827e-09 1.37831e-08 * 3 4.520817534851043e-01 4.520817526503971e-01 8.34707e-10 5.22101e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -4.770706499513246e-01 -4.770706502474890e-01 2.96164e-10 4.70785e-09 2 8.502370230619789e-01 8.502370236386680e-01 5.76689e-10 2.06719e-09 3 9.264820129928726e-01 9.264820135143165e-01 5.21444e-10 4.22258e-09 ----------------------------------------------------------------------------------------------------- 31 Cr 1 5.860360967489098e-01 5.860360988793037e-01 2.13039e-09 1.99463e-09 2 -1.617174023589842e+00 -1.617174021318367e+00 2.27147e-09 2.37373e-09 3 1.327496611230771e-01 1.327496606721116e-01 4.50965e-10 3.16524e-09 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.734908139792633e+00 1.734908148194194e+00 8.40156e-09 8.61572e-10 2 1.120669291518908e+00 1.120669301246647e+00 9.72774e-09 2.29970e-08 * 3 1.129906030727438e+00 1.129906028402371e+00 2.32507e-09 2.37497e-08 * ----------------------------------------------------------------------------------------------------- * 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 dicontinuities. Maximum error obtained for particle = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 4.63062e-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 = Fe | a0 = 3.65836429596 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.554805780390301e-01 5.554805780099105e-01 2.91196e-11 4.24299e-11 2 4.250277538813636e-01 4.250277538663376e-01 1.50260e-11 5.92805e-11 3 6.473777059834998e-01 6.473777059583695e-01 2.51302e-11 3.42989e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.723175834397161e+00 -1.723175834339073e+00 5.80884e-11 1.86995e-09 * 2 1.675204011030765e+00 1.675204011030177e+00 5.87974e-13 4.35460e-10 3 1.407634761814889e-01 1.407634761855834e-01 4.09450e-12 3.96224e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.830842034931741e-02 3.830842039510449e-02 4.57871e-11 2.88370e-10 2 3.849539301398096e-01 3.849539302308354e-01 9.10257e-11 2.30397e-10 3 -5.396826926054339e-01 -5.396826926405401e-01 3.51063e-11 2.11849e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -4.077631687953850e-01 -4.077631687681992e-01 2.71858e-11 1.95764e-10 2 1.275959409019464e+00 1.275959408981342e+00 3.81213e-11 2.14284e-11 3 -2.652983889742664e+00 -2.652983889725046e+00 1.76175e-11 3.06879e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.351554838579899e+00 1.351554838403256e+00 1.76643e-10 5.68715e-10 2 -1.556348286062147e+00 -1.556348286028897e+00 3.32494e-11 3.01118e-10 3 2.241987507516108e-01 2.241987508789536e-01 1.27343e-10 7.98313e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 4.199520224054751e-01 4.199520223984521e-01 7.02299e-12 3.32577e-10 2 -4.177748960099451e-01 -4.177748958859362e-01 1.24009e-10 4.16649e-09 * 3 2.133035416020159e-01 2.133035415742999e-01 2.77160e-11 1.53762e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -6.108158948249081e-01 -6.108158948250116e-01 1.03584e-13 1.09802e-10 2 1.038207094165334e+00 1.038207094194108e+00 2.87739e-11 1.69933e-10 3 3.032313304664669e-01 3.032313304366878e-01 2.97791e-11 1.61103e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 2.964381371046063e-01 2.964381370567878e-01 4.78185e-11 2.11895e-10 2 -2.406057544459002e+00 -2.406057544478364e+00 1.93618e-11 1.56182e-10 3 3.303555029410040e+00 3.303555029428720e+00 1.86797e-11 2.02602e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -2.272062669484994e-01 -2.272062669450081e-01 3.49135e-12 1.01442e-09 2 1.115862515620233e-01 1.115862515048363e-01 5.71870e-11 2.92449e-09 * 3 -2.712446683392604e-01 -2.712446683452749e-01 6.01452e-12 1.65572e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 2.318922421689281e-01 2.318922421845688e-01 1.56406e-11 9.39583e-11 2 -9.271255425348010e-01 -9.271255425259757e-01 8.82527e-12 1.22763e-11 3 5.225167835314275e-01 5.225167835778799e-01 4.64524e-11 1.33509e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 1.385955003473203e+00 1.385955003400452e+00 7.27514e-11 1.02060e-09 2 9.390439111027123e-01 9.390439111021636e-01 5.48783e-13 2.38644e-10 3 7.642756569349068e-01 7.642756569720850e-01 3.71781e-11 1.45761e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.341220294811734e-01 3.341220295623066e-01 8.11332e-11 2.18001e-10 2 -5.260032156631875e-01 -5.260032156913639e-01 2.81764e-11 5.81385e-11 3 1.861755706527984e-01 1.861755706799957e-01 2.71972e-11 1.17187e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.491014264117031e-01 -2.491014264050506e-01 6.65251e-12 1.58399e-09 2 2.972285444467875e+00 2.972285444359540e+00 1.08336e-10 1.90376e-10 3 -1.637887998009939e+00 -1.637887997539978e+00 4.69960e-10 8.38192e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -4.324116842768809e-01 -4.324116843173071e-01 4.04262e-11 3.31471e-11 2 -6.979698457933090e-01 -6.979698457548468e-01 3.84622e-11 1.63736e-10 3 5.957800929370010e-01 5.957800929334049e-01 3.59601e-12 8.04065e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -7.184795823715191e-01 -7.184795823503913e-01 2.11278e-11 2.58695e-10 2 3.116883372298951e-01 3.116883372780623e-01 4.81672e-11 5.27949e-10 3 -3.517981677991456e-01 -3.517981678823427e-01 8.31971e-11 3.85711e-08 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 7.436159883535423e-01 7.436159884771533e-01 1.23611e-10 1.08814e-10 2 -7.118582568864371e-01 -7.118582570078524e-01 1.21415e-10 2.29527e-10 3 -5.356901711164092e-01 -5.356901711459847e-01 2.95756e-11 5.85410e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -5.498145556105860e-02 -5.498145549999809e-02 6.10605e-11 9.82403e-10 2 -2.933620217464644e+00 -2.933620217536069e+00 7.14260e-11 2.03252e-10 3 1.757276489460763e+00 1.757276489409900e+00 5.08629e-11 9.52186e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.702848757691225e+00 3.702848757643201e+00 4.80238e-11 2.32632e-10 2 -5.674988956513450e-01 -5.674988957926130e-01 1.41268e-10 2.27527e-10 3 -1.391985103851899e+00 -1.391985103804772e+00 4.71263e-11 3.06002e-11 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -8.205138327866281e-02 -8.205138319195393e-02 8.67089e-11 5.74057e-12 2 7.871078381529296e-01 7.871078381660291e-01 1.30995e-11 9.74322e-11 3 -9.869414258243911e-01 -9.869414258277166e-01 3.32545e-12 3.00576e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -8.506600096031733e-01 -8.506600098499253e-01 2.46752e-10 3.44132e-09 * 2 2.743698360422809e-01 2.743698350588015e-01 9.83479e-10 3.17765e-10 3 1.349514833364749e+00 1.349514833232876e+00 1.31872e-10 5.96439e-09 * ----------------------------------------------------------------------------------------------------- 21 Fe 1 6.076415398524860e-01 6.076415398910012e-01 3.85152e-11 4.22298e-10 2 5.556931300747566e-01 5.556931300862874e-01 1.15308e-11 1.37390e-09 3 7.679889271711546e-01 7.679889271361838e-01 3.49708e-11 1.97709e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 5.536677454393567e-01 5.536677454372203e-01 2.13640e-12 5.26947e-10 2 -2.668723501517402e+00 -2.668723501611046e+00 9.36442e-11 5.24158e-10 3 -2.121490864621414e+00 -2.121490864645156e+00 2.37423e-11 1.33547e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -9.398213103927514e-01 -9.398213104058524e-01 1.31010e-11 1.89586e-10 2 7.928114078654378e-01 7.928114078783510e-01 1.29132e-11 1.41136e-10 3 -8.774315046748645e-01 -8.774315047248484e-01 4.99839e-11 3.35666e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.293161918415222e-01 -7.293161917918302e-01 4.96920e-11 3.03311e-10 2 -1.769405595315433e+00 -1.769405595333595e+00 1.81626e-11 8.87277e-11 3 1.373902912844049e+00 1.373902912843940e+00 1.09690e-13 1.01399e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.180702828356502e+00 -1.180702828176924e+00 1.79578e-10 5.27101e-10 2 1.664532057024067e+00 1.664532057022506e+00 1.56053e-12 1.25827e-09 3 3.654930211508781e-01 3.654930210274309e-01 1.23447e-10 6.64699e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.237710674461957e+00 -1.237710674355233e+00 1.06724e-10 5.40145e-10 2 -4.239149884645578e-01 -4.239149878585268e-01 6.06031e-10 9.77572e-10 3 6.506536075314112e-01 6.506536076032370e-01 7.18258e-11 1.05519e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -6.797818466303771e-01 -6.797818464875017e-01 1.42875e-10 2.55210e-09 * 2 8.654947257936878e-01 8.654947260391003e-01 2.45412e-10 2.40244e-09 * 3 9.084243107522105e-01 9.084243106797261e-01 7.24845e-11 5.51824e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.122803683701842e+00 1.122803683684042e+00 1.78006e-11 1.68179e-10 2 -7.451882158778510e-01 -7.451882158823281e-01 4.47709e-12 2.18973e-10 3 -8.862378303471102e-01 -8.862378303662334e-01 1.91231e-11 1.37728e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.159433476587760e+00 -1.159433476553138e+00 3.46214e-11 7.49056e-10 2 1.808481557188041e+00 1.808481557252293e+00 6.42519e-11 5.77175e-10 3 -2.277270368579979e+00 -2.277270368608250e+00 2.82712e-11 2.69051e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -7.013536445650976e-01 -7.013536445659947e-01 8.97060e-13 4.68824e-11 2 -1.417219854505406e-01 -1.417219854380312e-01 1.25094e-11 1.10510e-10 3 -4.952681753822566e-01 -4.952681753789052e-01 3.35143e-12 1.38962e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 3.301881315968397e-01 3.301881316316204e-01 3.47807e-11 1.57461e-10 2 1.350193523695598e+00 1.350193523708604e+00 1.30063e-11 1.71978e-10 3 1.436281054565510e+00 1.436281054645508e+00 7.99987e-11 4.26780e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 3.102975610679956e-01 3.102975610937402e-01 2.57446e-11 1.46806e-10 2 -7.394292312854374e-01 -7.394292313323912e-01 4.69539e-11 2.71692e-10 3 -4.848002343972162e-01 -4.848002344545747e-01 5.73585e-11 2.07303e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 3.58450e-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 = Cr Fe | a0 = 3.65059994013 | (Configuration in file "config-CrFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 8.248451421664628e-01 8.248451407093567e-01 1.45711e-09 3.97560e-09 2 9.347649689468120e-01 9.347649686541063e-01 2.92706e-10 3.32147e-09 3 9.097081943623607e-01 9.097081943689073e-01 6.54654e-12 1.12135e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -1.166756358993285e+00 -1.166756359778214e+00 7.84929e-10 2.28328e-09 2 -2.775644824653042e-01 -2.775644846668788e-01 2.20157e-09 1.68745e-08 3 7.454539721330042e-01 7.454539737965017e-01 1.66350e-09 2.37203e-08 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -4.516941300026150e-02 -4.516941295012808e-02 5.01334e-11 2.76197e-09 2 7.945261400973914e-01 7.945261401666927e-01 6.93012e-11 8.73652e-09 3 -8.064408452447077e-01 -8.064408446952486e-01 5.49459e-10 2.01702e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 2.763226945293787e-02 2.763226971741008e-02 2.64472e-10 1.35404e-09 2 -1.377563802063208e+00 -1.377563802058509e+00 4.69913e-12 4.86946e-09 3 -5.701438743002679e-01 -5.701438719103979e-01 2.38987e-09 4.02628e-07 * ----------------------------------------------------------------------------------------------------- 5 Cr 1 3.799550385822502e-01 3.799550395896379e-01 1.00739e-09 1.42302e-08 2 -4.799570109289281e-01 -4.799570110564680e-01 1.27540e-10 8.00530e-09 3 4.669508372414889e-01 4.669508347484311e-01 2.49306e-09 3.86820e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 2.403854160195417e+00 2.403854160113778e+00 8.16391e-11 4.39086e-09 2 -3.137900390645874e-01 -3.137900391348158e-01 7.02284e-11 1.67866e-09 3 -1.879394994827652e+00 -1.879394994687917e+00 1.39736e-10 2.59412e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.021030681919261e+00 -1.021030682124251e+00 2.04990e-10 1.69635e-09 2 8.091627268544089e-01 8.091627268356185e-01 1.87904e-11 2.61804e-10 3 -1.665981895347662e-01 -1.665981893220011e-01 2.12765e-10 8.32825e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -3.112807119031663e+00 -3.112807119236731e+00 2.05068e-10 5.79327e-09 2 -1.709368634544869e+00 -1.709368636740591e+00 2.19572e-09 7.78891e-09 3 2.272350765599104e+00 2.272350766276857e+00 6.77753e-10 6.40470e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 7.971208856550269e-01 7.971208890315867e-01 3.37656e-09 8.24041e-09 2 -3.838909993208405e-01 -3.838909992152504e-01 1.05590e-10 3.41844e-09 3 -4.300434458647966e-01 -4.300434456459695e-01 2.18827e-10 1.71609e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.445005562524028e+00 -1.445005562213318e+00 3.10710e-10 6.56997e-09 2 3.115417150320599e-01 3.115417148468866e-01 1.85173e-10 9.70217e-09 3 -1.851804469379189e+00 -1.851804469098185e+00 2.81004e-10 6.15807e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 8.359869321466109e-01 8.359869309506934e-01 1.19592e-09 6.80813e-09 2 -1.522454732107121e+00 -1.522454733444747e+00 1.33763e-09 1.15526e-08 3 8.122675034207057e-01 8.122675012073201e-01 2.21339e-09 1.58571e-08 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -1.885418085973139e-01 -1.885418095973403e-01 1.00003e-09 9.72139e-09 2 1.089848049885888e+00 1.089848050512274e+00 6.26385e-10 5.53523e-10 3 1.094639374743005e+00 1.094639375280930e+00 5.37925e-10 7.17425e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.038782334421975e-01 1.038782275779740e-01 5.86422e-09 7.25442e-08 * 2 6.503083531753976e-01 6.503083531489536e-01 2.64440e-11 2.01413e-09 3 -4.775753287845715e-01 -4.775753286074755e-01 1.77096e-10 1.49923e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -8.958325862141242e-01 -8.958325861107950e-01 1.03329e-10 9.97953e-10 2 -1.157167876246555e+00 -1.157167876230047e+00 1.65079e-11 1.80239e-10 3 9.117757653913942e-01 9.117757652082494e-01 1.83145e-10 3.64661e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.404393618118085e+00 1.404393618010567e+00 1.07518e-10 4.46428e-09 2 1.092195784258430e+00 1.092195784464260e+00 2.05830e-10 8.23337e-09 3 -5.445812293200026e-01 -5.445812295608089e-01 2.40806e-10 2.66937e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 2.340669541989871e+00 2.340669541642339e+00 3.47533e-10 5.80102e-09 2 5.684188379140057e-01 5.684188380710881e-01 1.57082e-10 3.34565e-10 3 1.885584984622808e+00 1.885584985143557e+00 5.20749e-10 4.41832e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 5.039066714336273e-01 5.039066713218235e-01 1.11804e-10 1.34623e-09 2 5.535897023419127e-01 5.535897024714533e-01 1.29541e-10 4.51228e-09 3 2.751420840632316e-01 2.751420840867031e-01 2.34715e-11 1.62588e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 7.941160780533075e-01 7.941160788675687e-01 8.14261e-10 1.52826e-09 2 5.165550222108255e-01 5.165550245851434e-01 2.37432e-09 1.95204e-08 3 -1.125163663543830e+00 -1.125163660846814e+00 2.69702e-09 2.11500e-08 ----------------------------------------------------------------------------------------------------- 19 Fe 1 1.830745284603543e-01 1.830745285411728e-01 8.08185e-11 1.49713e-09 2 5.230841425834648e-01 5.230841425139187e-01 6.95461e-11 5.99828e-09 3 -5.726782950212587e-01 -5.726782951077055e-01 8.64468e-11 2.44133e-08 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -2.837405893926840e-01 -2.837405894065192e-01 1.38352e-11 1.41771e-09 2 -4.696851652365853e-01 -4.696851653954647e-01 1.58879e-10 7.93499e-10 3 5.527325501683087e-01 5.527325504412817e-01 2.72973e-10 1.91166e-09 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.322329259967282e+00 -1.322329266574300e+00 6.60702e-09 9.39135e-09 2 -1.501101843229647e+00 -1.501101844575765e+00 1.34612e-09 7.35808e-09 3 -1.179081682731104e+00 -1.179081682776453e+00 4.53486e-11 4.85228e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.595896793057197e+00 1.595896788871321e+00 4.18588e-09 7.80445e-09 2 1.580849655853872e+00 1.580849654792481e+00 1.06139e-09 2.34983e-07 * 3 -1.442704411448837e+00 -1.442704410273747e+00 1.17509e-09 1.19118e-08 ----------------------------------------------------------------------------------------------------- 23 Fe 1 4.987695342251653e-02 4.987695288259538e-02 5.39921e-10 7.59667e-09 2 -4.333280338699035e-01 -4.333280366531180e-01 2.78321e-09 5.30224e-09 3 1.133138597412690e+00 1.133138597371374e+00 4.13163e-11 7.04219e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -6.464968259000031e-01 -6.464968268681154e-01 9.68112e-10 2.27670e-08 2 -5.853482483405581e-01 -5.853482528083981e-01 4.46784e-09 1.10684e-08 3 1.446927481917705e+00 1.446927481436325e+00 4.81380e-10 1.21413e-08 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -5.468678812523546e-01 -5.468678815420307e-01 2.89676e-10 2.40386e-10 2 9.727343965166096e-01 9.727343965252471e-01 8.63742e-12 3.75688e-09 3 4.607750553921847e-01 4.607750558085165e-01 4.16332e-10 5.64862e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -1.739093686903879e+00 -1.739093687022492e+00 1.18613e-10 2.90905e-08 2 8.555799229328609e-01 8.555799240779971e-01 1.14514e-09 3.85244e-09 3 -3.362414603198074e+00 -3.362414602904051e+00 2.94023e-10 4.43206e-09 ----------------------------------------------------------------------------------------------------- 27 Cr 1 9.287792647019566e-01 9.287792644814665e-01 2.20490e-10 2.97146e-09 2 -2.409164795061312e+00 -2.409164795157433e+00 9.61218e-11 2.68266e-08 3 1.081027050873322e+00 1.081027050836372e+00 3.69502e-11 7.80900e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -1.019464425486662e+00 -1.019464425154896e+00 3.31767e-10 5.68403e-09 2 5.830551107073551e-01 5.830551105671802e-01 1.40175e-10 2.11967e-09 3 -2.902698361892990e-02 -2.902698289632957e-02 7.22600e-10 7.72679e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.849068181264680e+00 -1.849068181150469e+00 1.14211e-10 6.05413e-10 2 -3.223299895588856e-01 -3.223299897536178e-01 1.94732e-10 1.18577e-09 3 -1.157084246170572e+00 -1.157084245437289e+00 7.33283e-10 5.71375e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 2.579584104127668e-02 2.579584141938536e-02 3.78109e-10 1.57675e-08 2 2.192067819373117e-01 2.192067813270408e-01 6.10271e-10 1.01035e-08 3 1.094543726089850e-01 1.094543714565404e-01 1.15244e-09 8.82202e-09 ----------------------------------------------------------------------------------------------------- 31 Cr 1 7.758434325059003e-01 7.758434318608385e-01 6.45062e-10 1.25263e-07 * 2 5.124487858385173e-01 5.124487863916529e-01 5.53136e-10 7.43065e-09 3 -2.277353421269295e-01 -2.277353437768562e-01 1.64993e-09 1.12939e-08 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.306578996022488e+00 1.306578995427626e+00 5.94862e-10 6.13043e-09 2 3.748455549511795e-01 3.748455549656844e-01 1.45048e-11 4.02033e-09 3 1.664543015165191e+00 1.664543015314475e+00 1.49283e-10 8.52283e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 2.48941e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.63062e-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 4.63062e-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.