!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChoiKimSeol_2017_CoFe__MO_179158257180_000 Supported species : Co 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 = Co | a0 = 3.5365657806396484 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 5.498842694699120e-01 5.498842694342521e-01 3.56599e-11 3.73796e-10 2 -7.771387238258995e-02 -7.771387236665508e-02 1.59349e-11 6.91590e-10 3 -2.881462344992047e-01 -2.881462344967852e-01 2.41951e-12 6.69746e-09 * ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.145096199410325e+00 -1.145096199403264e+00 7.06102e-12 2.76276e-09 * 2 2.180049133585595e-01 2.180049133991023e-01 4.05428e-11 1.82759e-11 3 1.319996782174779e+00 1.319996782145449e+00 2.93294e-11 2.36371e-09 * ----------------------------------------------------------------------------------------------------- 3 Co 1 8.037866152704082e-01 8.037866154180638e-01 1.47656e-10 3.02487e-10 2 1.104292456584540e+00 1.104292456583529e+00 1.01119e-12 9.99305e-11 3 -1.158086283708490e+00 -1.158086283745430e+00 3.69398e-11 3.60832e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.678697631511544e+00 1.678697631495500e+00 1.60441e-11 1.08094e-10 2 4.146879014288380e-01 4.146879014056419e-01 2.31962e-11 1.87926e-10 3 4.865329630036228e-01 4.865329630225270e-01 1.89043e-11 3.29407e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.392277771646118e-01 -1.392277771650627e-01 4.50889e-13 9.36679e-10 2 4.215506137152624e-01 4.215506137163912e-01 1.12882e-12 2.27690e-09 * 3 9.250642246111745e-01 9.250642246276997e-01 1.65251e-11 4.53601e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -5.903342352186457e-01 -5.903342351595396e-01 5.91061e-11 4.80324e-10 2 3.764871583344985e-01 3.764871583514538e-01 1.69553e-11 4.98532e-11 3 5.202920584680661e-01 5.202920584090155e-01 5.90507e-11 4.19459e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.748629453775214e+00 1.748629453767496e+00 7.71760e-12 1.39035e-10 2 -2.165000520051664e+00 -2.165000520055603e+00 3.93907e-12 1.58251e-10 3 -2.594644824698596e+00 -2.594644824674857e+00 2.37392e-11 2.26926e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.055707992568802e+00 -2.055707992730129e+00 1.61327e-10 1.18503e-10 2 -1.254741098216080e+00 -1.254741098220268e+00 4.18821e-12 1.69232e-10 3 -1.004424520827530e+00 -1.004424520794912e+00 3.26179e-11 8.80112e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.330191641988503e-01 1.330191642123459e-01 1.34956e-11 2.04070e-10 2 -6.694962199645688e-01 -6.694962200051319e-01 4.05631e-11 2.21001e-10 3 3.384448451116930e-01 3.384448450851586e-01 2.65344e-11 1.61374e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.678475723917441e+00 -1.678475723930674e+00 1.32334e-11 5.59140e-10 2 1.042565009777768e+00 1.042565009755454e+00 2.23139e-11 2.27423e-10 3 -2.759810146310488e+00 -2.759810146308201e+00 2.28706e-12 6.27582e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.393937088668139e+00 -1.393937088627482e+00 4.06570e-11 5.92169e-10 2 -1.640413045660531e+00 -1.640413045596565e+00 6.39659e-11 2.80218e-10 3 1.876020026158001e+00 1.876020026072932e+00 8.50688e-11 4.62638e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 4.567015317874381e-01 4.567015318547953e-01 6.73572e-11 9.65579e-10 2 1.436194848261396e-02 1.436194850846173e-02 2.58478e-11 1.12313e-10 3 4.652418697970267e-01 4.652418698040648e-01 7.03809e-12 8.29042e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.469134208912298e+00 -1.469134208991856e+00 7.95572e-11 3.05278e-10 2 -1.808835687244173e+00 -1.808835687170531e+00 7.36415e-11 5.81149e-10 3 -2.736186242703600e+00 -2.736186242720267e+00 1.66662e-11 6.11655e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 5.997263721682236e-01 5.997263721606262e-01 7.59737e-12 3.79361e-10 2 1.076225806409696e+00 1.076225806471959e+00 6.22629e-11 2.09226e-10 3 -8.976086248455749e-02 -8.976086251071434e-02 2.61569e-11 1.33823e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.450676855007755e+00 2.450676854997502e+00 1.02531e-11 1.78824e-10 2 -4.113174041322833e-01 -4.113174041645879e-01 3.23045e-11 5.58455e-10 3 1.389135455163613e+00 1.389135455156117e+00 7.49667e-12 2.00120e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 2.193949770877159e+00 2.193949770944672e+00 6.75122e-11 1.67814e-10 2 1.948745055992963e+00 1.948745055995394e+00 2.43139e-12 7.57148e-11 3 1.948299795859174e+00 1.948299795805193e+00 5.39810e-11 5.51704e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 6.358050946720516e-01 6.358050946940207e-01 2.19691e-11 1.93538e-10 2 4.079491744374496e-02 4.079491740363955e-02 4.01054e-11 1.43674e-10 3 3.055020668844309e-01 3.055020667366768e-01 1.47754e-10 2.87610e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.112915067236559e-01 -3.112915067239311e-01 2.75224e-13 1.44556e-10 2 4.470608763043463e-01 4.470608762172383e-01 8.71080e-11 2.05532e-09 * 3 3.032132159904753e-01 3.032132159953917e-01 4.91635e-12 5.63075e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 -3.427891676047378e-01 -3.427891676564416e-01 5.17039e-11 4.03825e-10 2 7.015604320461406e-01 7.015604320874440e-01 4.13034e-11 7.53152e-10 3 -5.678761500618305e-01 -5.678761500624163e-01 5.85865e-13 2.50232e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 7.734418475989345e-01 7.734418475365717e-01 6.23628e-11 1.23086e-10 2 3.330818594520956e-01 3.330818594824890e-01 3.03934e-11 1.17817e-10 3 -4.379946733931128e-01 -4.379946733916211e-01 1.49170e-12 2.48700e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.638847603781762e+00 -1.638847603773631e+00 8.13105e-12 4.68076e-10 2 7.784065963016282e-01 7.784065962872495e-01 1.43787e-11 2.99913e-11 3 1.564031208560630e+00 1.564031208531947e+00 2.86831e-11 1.80378e-08 * ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.520286795669784e-01 -6.520286795750121e-01 8.03368e-12 2.47062e-09 * 2 1.715478785837590e+00 1.715478785830036e+00 7.55374e-12 2.01888e-10 3 2.019286005869152e+00 2.019286005863639e+00 5.51292e-12 8.07381e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.183118477695047e-01 -6.183118477331394e-01 3.63652e-11 3.27667e-10 2 4.288093590089719e-01 4.288093589656297e-01 4.33422e-11 6.63623e-10 3 -4.123193756322366e-01 -4.123193756069768e-01 2.52597e-11 2.37427e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 6.919205333381978e-01 6.919205332966430e-01 4.15548e-11 6.79613e-10 2 -1.067984559517291e-01 -1.067984560199396e-01 6.82105e-11 5.02869e-10 3 -1.448601938374265e+00 -1.448601938391893e+00 1.76286e-11 2.48230e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -4.955434207401192e-02 -4.955434202261369e-02 5.13982e-11 5.47457e-10 2 -6.619027060782282e-01 -6.619027060373964e-01 4.08318e-11 3.35457e-09 * 3 4.741736275620530e-02 4.741736277378252e-02 1.75772e-11 4.48751e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -8.453510909994859e-01 -8.453510909464677e-01 5.30183e-11 5.10266e-10 2 5.998801190286368e-01 5.998801190558909e-01 2.72541e-11 3.56632e-10 3 -4.130344902776138e-01 -4.130344903870873e-01 1.09474e-10 3.98752e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.636505513537958e+00 1.636505513493985e+00 4.39733e-11 5.90196e-10 2 -2.156940732170342e+00 -2.156940732250628e+00 8.02856e-11 2.74368e-10 3 -6.167234051856000e-01 -6.167234051952422e-01 9.64218e-12 1.75707e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.043251181969770e+00 -1.043251181972693e+00 2.92300e-12 3.52502e-11 2 1.324735158081798e+00 1.324735158097945e+00 1.61471e-11 1.97919e-09 * 3 -4.630019608214241e-01 -4.630019608038394e-01 1.75848e-11 2.46680e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -8.309275912266096e-01 -8.309275912530842e-01 2.64746e-11 2.65764e-10 2 -7.816925984174213e-01 -7.816925984257326e-01 8.31124e-12 6.89717e-10 3 9.245874652432353e-01 9.245874651673789e-01 7.58564e-11 5.07654e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.656571244297510e-01 -7.656571243872747e-01 4.24762e-11 1.23869e-09 2 -2.111718548310771e-01 -2.111718549108918e-01 7.98147e-11 2.16617e-10 3 5.051319320878979e-01 5.051319320712135e-01 1.66843e-11 1.70731e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 7.438268855101310e-01 7.438268855690805e-01 5.89495e-11 2.45120e-10 2 -4.520245617306758e-01 -4.520245617208677e-01 9.80810e-12 4.70572e-10 3 5.637955876751047e-01 5.637955876160644e-01 5.90403e-11 6.18641e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 4.733518232827528e-01 4.733518232526912e-01 3.00617e-11 1.79051e-09 2 -5.886802107583274e-01 -5.886802108663970e-01 1.08070e-10 2.09985e-09 * 3 -5.113817564357334e-01 -5.113817564192186e-01 1.65148e-11 2.51613e-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 = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 1.79974e-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 = Fe | a0 = 3.611098289489746 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.253727283235176e-01 5.253727283597358e-01 3.62183e-11 7.98230e-11 2 3.915696313643552e-01 3.915696313597187e-01 4.63657e-12 4.72031e-11 3 4.791280424044239e-01 4.791280424086117e-01 4.18782e-12 1.37405e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -9.450680401262300e-01 -9.450680401249326e-01 1.29741e-12 7.36435e-11 2 -1.151845183296784e+00 -1.151845183252854e+00 4.39302e-11 6.26122e-10 3 -1.110544551018661e+00 -1.110544551039838e+00 2.11764e-11 1.16035e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.845907169998263e-01 -6.845907170349382e-01 3.51119e-11 4.57260e-11 2 2.170667724244967e-01 2.170667724273866e-01 2.88994e-12 1.58784e-10 3 5.496576847500587e-01 5.496576847297003e-01 2.03584e-11 1.18548e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 7.999926250568539e-01 7.999926250784456e-01 2.15917e-11 1.85791e-10 2 5.680127793267025e-02 5.680127796023923e-02 2.75690e-11 2.60633e-11 3 -6.217979454556926e-01 -6.217979454351614e-01 2.05311e-11 1.29372e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -5.434682468366427e-01 -5.434682468558990e-01 1.92563e-11 4.75863e-11 2 5.470839341858064e-01 5.470839341469960e-01 3.88104e-11 1.72260e-10 3 -5.199258312285299e-01 -5.199258312292185e-01 6.88671e-13 6.23870e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 3.646522272995665e-01 3.646522273822037e-01 8.26372e-11 1.56044e-10 2 -1.739977567116447e+00 -1.739977567089723e+00 2.67240e-11 1.16308e-10 3 -1.007383044835357e+00 -1.007383044826865e+00 8.49143e-12 2.54122e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 4.089302960252454e-01 4.089302960211703e-01 4.07518e-12 6.96571e-11 2 -5.915805730314566e-01 -5.915805730615568e-01 3.01001e-11 1.43112e-10 3 1.009799521616317e+00 1.009799521619158e+00 2.84128e-12 3.66231e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.051783047465427e+00 1.051783047384860e+00 8.05676e-11 4.57575e-10 2 2.740932766483534e-01 2.740932765810290e-01 6.73244e-11 1.30689e-09 * 3 6.370216785143297e-01 6.370216785334819e-01 1.91522e-11 4.76801e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 6.423108967364638e-01 6.423108967231913e-01 1.32725e-11 6.59695e-11 2 -2.867722494984896e-01 -2.867722494832128e-01 1.52767e-11 5.95105e-11 3 7.659884400833841e-01 7.659884400893281e-01 5.94402e-12 7.20453e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 8.125783361370723e-02 8.125783366407055e-02 5.03633e-11 3.61100e-09 * 2 -3.649938999401942e-01 -3.649938999486433e-01 8.44907e-12 2.98455e-11 3 5.254957619456355e-01 5.254957619611064e-01 1.54708e-11 5.42943e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -5.486882232008607e-01 -5.486882231939768e-01 6.88394e-12 2.01434e-10 2 1.775266836663179e+00 1.775266836681020e+00 1.78411e-11 3.48092e-10 3 1.239668486862385e+00 1.239668486903877e+00 4.14921e-11 8.56424e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 9.168950144050330e-01 9.168950143840567e-01 2.09762e-11 2.03449e-10 2 -5.727830742978702e-01 -5.727830742572525e-01 4.06177e-11 6.24720e-11 3 -1.839308068422975e-01 -1.839308068153404e-01 2.69572e-11 1.06406e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.957415950076605e-01 -8.957415950123349e-01 4.67437e-12 7.32940e-09 * 2 1.166278866540595e+00 1.166278866545123e+00 4.52838e-12 9.60360e-10 3 -3.709368789824543e-02 -3.709368786986129e-02 2.83841e-11 5.17301e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.730587353500811e-01 -7.730587353737556e-01 2.36745e-11 8.33871e-11 2 -6.601077875526103e-01 -6.601077875370394e-01 1.55710e-11 3.15750e-10 3 9.255027664039119e-01 9.255027664169159e-01 1.30039e-11 4.37638e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -5.849718277507976e-01 -5.849718277586725e-01 7.87492e-12 2.01782e-10 2 1.715317547496545e+00 1.715317547436087e+00 6.04581e-11 4.86910e-10 3 1.524050901020807e+00 1.524050901057217e+00 3.64100e-11 1.70005e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.190977480345586e+00 1.190977480346177e+00 5.91305e-13 6.41128e-09 * 2 -3.189517051319365e-01 -3.189517051275285e-01 4.40803e-12 2.24311e-10 3 -1.182647451614206e+00 -1.182647451622349e+00 8.14326e-12 2.64217e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 8.770459517801990e-01 8.770459517814090e-01 1.21003e-12 1.50183e-09 * 2 7.640991250278754e-01 7.640991250276986e-01 1.76748e-13 7.39347e-11 3 1.614945018248674e-01 1.614945018197240e-01 5.14333e-12 6.43306e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -5.625372943975756e-01 -5.625372943879848e-01 9.59077e-12 1.58641e-08 * 2 -1.089135850314773e+00 -1.089135850326728e+00 1.19551e-11 1.58076e-06 * 3 6.773273407683306e-01 6.773273407704842e-01 2.15361e-12 7.71798e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.007110192225374e-01 -1.007110192260958e-01 3.55846e-12 1.91970e-10 2 7.814960061552799e-01 7.814960061508276e-01 4.45233e-12 1.39348e-10 3 -1.075304469677496e+00 -1.075304469680991e+00 3.49498e-12 2.79038e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.428918768006892e-01 7.428918768327012e-01 3.20119e-11 1.04507e-10 2 -2.676506223979998e-01 -2.676506224096320e-01 1.16322e-11 1.64305e-10 3 -1.806495943974494e-01 -1.806495943898799e-01 7.56950e-12 4.49505e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -7.079992669566559e-01 -7.079992669560349e-01 6.21059e-13 7.83156e-10 2 3.987535940157411e-01 3.987535940314309e-01 1.56898e-11 2.26021e-10 3 -4.787814785417569e-01 -4.787814785483678e-01 6.61088e-12 3.05310e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -7.274411648595845e-01 -7.274411648951113e-01 3.55268e-11 3.81842e-10 2 7.866415983567233e-01 7.866415983502083e-01 6.51501e-12 2.58423e-10 3 1.071973424171238e-02 1.071973430356738e-02 6.18550e-11 1.85719e-09 * ----------------------------------------------------------------------------------------------------- 23 Fe 1 -7.341092494107822e-02 -7.341092492795795e-02 1.31203e-11 4.33877e-09 * 2 4.920424574640787e-01 4.920424574631372e-01 9.41469e-13 2.19521e-10 3 3.323994005707177e-01 3.323994005693393e-01 1.37840e-12 8.72252e-12 ----------------------------------------------------------------------------------------------------- 24 Fe 1 8.644345170787975e-01 8.644345170889178e-01 1.01203e-11 1.15746e-09 2 -2.363529850937633e+00 -2.363529851004119e+00 6.64859e-11 5.47392e-10 3 1.233227464175153e+00 1.233227464180380e+00 5.22693e-12 1.88088e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 4.284207243085387e-01 4.284207243002673e-01 8.27133e-12 6.42663e-10 2 7.284642305149411e-01 7.284642305060877e-01 8.85347e-12 3.98123e-09 * 3 -5.778241798851869e-02 -5.778241798476775e-02 3.75094e-12 1.07324e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -2.442778062988148e+00 -2.442778063026086e+00 3.79381e-11 2.12956e-10 2 6.177686902868093e-03 6.177686903195886e-03 3.27793e-13 1.31509e-10 3 -7.027167045480618e-01 -7.027167045674870e-01 1.94252e-11 1.06089e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -3.049317163842547e+00 -3.049317163685128e+00 1.57419e-10 1.16812e-10 2 -1.297198184192893e+00 -1.297198184217232e+00 2.43392e-11 8.87668e-11 3 5.818142276160349e-01 5.818142275927501e-01 2.32847e-11 1.83639e-09 * ----------------------------------------------------------------------------------------------------- 28 Fe 1 5.024086887219761e-01 5.024086887283040e-01 6.32794e-12 2.24794e-10 2 -8.596992496138310e-01 -8.596992495712550e-01 4.25761e-11 1.41128e-09 * 3 -7.510487661559030e-01 -7.510487661474885e-01 8.41449e-12 3.96523e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 1.070942226183547e+00 1.070942226195738e+00 1.21907e-11 2.02767e-10 2 -9.324391850545741e-02 -9.324391852340258e-02 1.79452e-11 5.60483e-11 3 -2.852616987714967e+00 -2.852616987716368e+00 1.40066e-12 2.63950e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 1.123841481288118e+00 1.123841481292869e+00 4.75087e-12 1.09950e-08 * 2 -5.552981286516493e-01 -5.552981286458496e-01 5.79969e-12 1.11655e-10 3 -1.736637837299637e+00 -1.736637837280673e+00 1.89642e-11 7.70251e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -3.269599453501017e-01 -3.269599453114490e-01 3.86527e-11 2.30264e-10 2 -2.935945244089730e-01 -2.935945244458514e-01 3.68784e-11 3.52200e-10 3 -7.510532108724017e-01 -7.510532108571443e-01 1.52575e-11 2.73705e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.374584612397061e+00 1.374584612425702e+00 2.86411e-11 2.07096e-10 2 2.405209527195490e+00 2.405209527211120e+00 1.56302e-11 1.72554e-10 3 2.596618833291111e+00 2.596618833293749e+00 2.63789e-12 1.11176e-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 = 13, direction = 3: |F_model - F_numer| error = ----------------------- = 7.65201e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Co Fe | a0 = 3.5786942756473756 | (Configuration in file "config-CoFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -1.128665251388227e+00 -1.128665251379191e+00 9.03544e-12 2.96732e-11 2 1.593147670849367e-01 1.593147670781480e-01 6.78871e-12 1.67237e-10 3 -1.149149414026071e+00 -1.149149414032410e+00 6.33960e-12 5.48930e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -9.415458874637924e+00 -9.415458874728351e+00 9.04272e-11 6.16680e-11 2 9.301889889685825e+00 9.301889889709230e+00 2.34053e-11 4.76382e-10 3 -3.102921864409780e+00 -3.102921864410015e+00 2.35367e-13 2.12782e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 1.069347680241653e+00 1.069347680251739e+00 1.00866e-11 7.35128e-10 2 -1.090759296121841e+00 -1.090759296116995e+00 4.84635e-12 1.58459e-10 3 3.743509779748323e+00 3.743509779741535e+00 6.78746e-12 2.41647e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.061097832546723e+00 1.061097832541928e+00 4.79528e-12 4.67483e-10 2 5.647888688848347e-01 5.647888688678505e-01 1.69842e-11 2.56488e-10 3 4.313418634324483e-01 4.313418634676077e-01 3.51593e-11 2.15566e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 8.183434191406830e+00 8.183434191406477e+00 3.53495e-13 6.03555e-10 2 -7.984583317430701e+00 -7.984583317486362e+00 5.56613e-11 2.73828e-10 3 7.976070180578113e-02 7.976070182291113e-02 1.71300e-11 2.89959e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 1.550030011665288e+00 1.550030011718718e+00 5.34299e-11 1.79224e-10 2 -1.786404314045994e+00 -1.786404314059635e+00 1.36409e-11 5.06095e-11 3 2.072689694810789e-01 2.072689694806602e-01 4.18665e-13 1.53270e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -7.370090739168630e-01 -7.370090739466763e-01 2.98133e-11 1.80031e-10 2 1.053146249506444e+00 1.053146249557164e+00 5.07194e-11 8.19217e-10 3 1.224978081563939e-01 1.224978081539385e-01 2.45531e-12 1.68201e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.659210918302524e+00 1.659210918287335e+00 1.51887e-11 5.20910e-10 2 -7.861152273774001e-01 -7.861152273674556e-01 9.94449e-12 1.45874e-10 3 4.650448331616223e+00 4.650448331604921e+00 1.13021e-11 2.47577e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 3.683146869243980e-01 3.683146869238144e-01 5.83589e-13 5.56699e-12 2 -4.350925027495232e-01 -4.350925027585248e-01 9.00158e-12 6.95132e-10 3 -1.789375261748425e-01 -1.789375261744337e-01 4.08840e-13 2.10235e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.025371363794740e+00 1.025371363832752e+00 3.80118e-11 2.31922e-10 2 -4.851607629684152e-01 -4.851607630110329e-01 4.26177e-11 7.83797e-11 3 5.482154458065402e-02 5.482154458338817e-02 2.73415e-12 2.38168e-09 * ----------------------------------------------------------------------------------------------------- 11 Co 1 1.874753408848070e+00 1.874753408849683e+00 1.61338e-12 1.72682e-10 2 -1.711385930876461e+00 -1.711385930856693e+00 1.97673e-11 1.35845e-09 3 -3.268960489288170e-03 -3.268960488709185e-03 5.78985e-13 3.75025e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.734257560996878e+00 -1.734257560979335e+00 1.75422e-11 1.60021e-10 2 1.397078350865245e+00 1.397078350858716e+00 6.52944e-12 9.60634e-09 * 3 6.821896210340290e-01 6.821896210212598e-01 1.27692e-11 1.11891e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.345865917148637e+00 -1.345865917161858e+00 1.32214e-11 5.50936e-10 2 3.747330482175068e+00 3.747330482185606e+00 1.05382e-11 4.99667e-11 3 4.805897183086687e-02 4.805897183415028e-02 3.28342e-12 5.79866e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -9.036899779620590e-01 -9.036899779639950e-01 1.93601e-12 1.35726e-10 2 -8.004754019442197e-01 -8.004754019390152e-01 5.20450e-12 1.03090e-10 3 9.527070704692518e-01 9.527070704703187e-01 1.06681e-12 4.45658e-11 ----------------------------------------------------------------------------------------------------- 15 Co 1 -1.594510233396395e+00 -1.594510233385561e+00 1.08338e-11 3.23121e-09 * 2 8.012382802771778e-01 8.012382802846584e-01 7.48057e-12 1.02083e-10 3 -1.195743048137746e+00 -1.195743048131894e+00 5.85176e-12 8.50213e-11 ----------------------------------------------------------------------------------------------------- 16 Co 1 -4.792594983296353e-01 -4.792594982876207e-01 4.20146e-11 1.79863e-10 2 -5.670696519712107e-01 -5.670696519789760e-01 7.76523e-12 1.74568e-10 3 -1.772731868263000e+00 -1.772731868280614e+00 1.76139e-11 1.74048e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 -1.557105685965273e+00 -1.557105685907926e+00 5.73468e-11 3.15998e-10 2 7.697678074643500e-01 7.697678074730420e-01 8.69194e-12 1.97006e-10 3 -2.757086135526162e-01 -2.757086136115865e-01 5.89703e-11 2.17970e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -1.411370276951597e+00 -1.411370276976616e+00 2.50191e-11 2.38693e-10 2 -5.609260828953860e+00 -5.609260828800895e+00 1.52965e-10 1.71085e-10 3 -3.538882830808677e+00 -3.538882830778048e+00 3.06288e-11 6.29768e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -2.058922584450986e-01 -2.058922584070896e-01 3.80090e-11 1.52133e-10 2 8.589147296676856e-01 8.589147297224490e-01 5.47634e-11 2.11792e-10 3 -6.786475311445089e-01 -6.786475311238878e-01 2.06212e-11 1.95946e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.677400369746835e-01 7.677400369476391e-01 2.70444e-11 2.54163e-09 * 2 2.179955496731886e-02 2.179955499441442e-02 2.70956e-11 6.32926e-09 * 3 -8.137367142255669e-01 -8.137367142000445e-01 2.55225e-11 2.83365e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 2.123447340108938e+00 2.123447340127078e+00 1.81406e-11 1.07200e-09 2 1.558352223154117e+00 1.558352223135071e+00 1.90463e-11 2.59092e-09 * 3 -5.737279376769677e-01 -5.737279376819002e-01 4.93250e-12 2.53016e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -1.370341077426720e+00 -1.370341077419072e+00 7.64810e-12 2.25968e-11 2 -1.520854761330460e+00 -1.520854761419880e+00 8.94196e-11 1.93946e-10 3 8.298955304084491e-01 8.298955303502508e-01 5.81983e-11 1.13113e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -2.159290779759504e-01 -2.159290779874682e-01 1.15178e-11 1.36198e-10 2 7.175517252954211e-01 7.175517252872115e-01 8.20966e-12 7.78914e-11 3 -4.076180436922382e-01 -4.076180436938624e-01 1.62420e-12 6.27383e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 9.115108590344202e-01 9.115108590203810e-01 1.40392e-11 1.22902e-10 2 1.075482040738877e-01 1.075482040243679e-01 4.95198e-11 5.01768e-10 3 -1.444431015741573e+00 -1.444431015737463e+00 4.10982e-12 8.10396e-11 ----------------------------------------------------------------------------------------------------- 25 Co 1 5.126495080417866e-01 5.126495080143467e-01 2.74398e-11 9.35365e-11 2 -5.592732548324675e-01 -5.592732548617757e-01 2.93082e-11 1.77224e-10 3 3.487802526165572e-01 3.487802526214969e-01 4.93977e-12 8.23678e-09 * ----------------------------------------------------------------------------------------------------- 26 Co 1 8.232715995407978e-01 8.232715995449312e-01 4.13347e-12 3.31242e-10 2 4.844274352811438e-01 4.844274353069294e-01 2.57856e-11 9.84499e-10 3 -8.945112896801938e-01 -8.945112896744665e-01 5.72731e-12 1.76518e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -4.517500231544284e-01 -4.517500231268336e-01 2.75948e-11 5.41313e-10 2 3.145431428227680e+00 3.145431428258862e+00 3.11822e-11 1.12718e-10 3 3.373147325437965e+00 3.373147325433660e+00 4.30500e-12 3.18395e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -6.178381695816417e-01 -6.178381695794996e-01 2.14218e-12 7.46526e-11 2 -2.001306637927636e-01 -2.001306637911622e-01 1.60136e-12 1.65889e-10 3 1.572042926194368e-01 1.572042926126847e-01 6.75204e-12 1.72811e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 5.307946644043243e-01 5.307946643341864e-01 7.01379e-11 1.95803e-09 * 2 -1.763736422747932e+00 -1.763736422819652e+00 7.17195e-11 1.19750e-10 3 -1.444462761340442e-01 -1.444462761343730e-01 3.28848e-13 4.44980e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 3.061658064047526e+00 3.061658064037526e+00 1.00000e-11 3.53699e-11 2 2.612278473572768e+00 2.612278473573337e+00 5.68434e-13 2.55672e-10 3 -3.387074167672412e+00 -3.387074167715146e+00 4.27343e-11 9.23344e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -9.231056527651199e-02 -9.231056530342331e-02 2.69113e-11 3.54119e-11 2 -1.900978280908336e+00 -1.900978280933075e+00 2.47393e-11 3.69371e-10 3 1.649886357916103e+00 1.649886357955394e+00 3.92908e-11 7.65885e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 -2.261378643328873e+00 -2.261378643321237e+00 7.63611e-12 2.99545e-10 2 -9.957785213231671e-02 -9.957785212832193e-02 3.99478e-12 3.62082e-10 3 2.230018680675965e+00 2.230018680666436e+00 9.52927e-12 2.32677e-04 * ----------------------------------------------------------------------------------------------------- * 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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 4.60442e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.79974e-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 1.79974e-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.