!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 5.498842694342524e-01 3.56596e-11 3.73796e-10 2 -7.771387238258995e-02 -7.771387236665513e-02 1.59348e-11 6.91590e-10 3 -2.881462344992047e-01 -2.881462344967851e-01 2.41962e-12 6.69746e-09 * ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.145096199410325e+00 -1.145096199403264e+00 7.06146e-12 2.76276e-09 * 2 2.180049133585595e-01 2.180049133991024e-01 4.05428e-11 1.82760e-11 3 1.319996782174779e+00 1.319996782145449e+00 2.93299e-11 2.36371e-09 * ----------------------------------------------------------------------------------------------------- 3 Co 1 8.037866152704082e-01 8.037866154180646e-01 1.47656e-10 3.02487e-10 2 1.104292456584540e+00 1.104292456583529e+00 1.01052e-12 9.99305e-11 3 -1.158086283708490e+00 -1.158086283745431e+00 3.69411e-11 3.60832e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.678697631511544e+00 1.678697631495501e+00 1.60429e-11 1.08094e-10 2 4.146879014288380e-01 4.146879014056422e-01 2.31959e-11 1.87926e-10 3 4.865329630036228e-01 4.865329630225273e-01 1.89045e-11 3.29407e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.392277771646118e-01 -1.392277771650628e-01 4.51000e-13 9.36679e-10 2 4.215506137152624e-01 4.215506137163910e-01 1.12860e-12 2.27690e-09 * 3 9.250642246111745e-01 9.250642246277003e-01 1.65258e-11 4.53601e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -5.903342352186457e-01 -5.903342351595402e-01 5.91055e-11 4.80323e-10 2 3.764871583344985e-01 3.764871583514541e-01 1.69556e-11 4.98529e-11 3 5.202920584680661e-01 5.202920584090159e-01 5.90502e-11 4.19458e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.748629453775214e+00 1.748629453767499e+00 7.71538e-12 1.39033e-10 2 -2.165000520051664e+00 -2.165000520055605e+00 3.94129e-12 1.58250e-10 3 -2.594644824698596e+00 -2.594644824674858e+00 2.37375e-11 2.26924e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.055707992568802e+00 -2.055707992730130e+00 1.61328e-10 1.18503e-10 2 -1.254741098216080e+00 -1.254741098220269e+00 4.18887e-12 1.69232e-10 3 -1.004424520827530e+00 -1.004424520794913e+00 3.26172e-11 8.80111e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.330191641988503e-01 1.330191642123460e-01 1.34957e-11 2.04070e-10 2 -6.694962199645688e-01 -6.694962199895380e-01 2.49692e-11 5.76782e-11 3 3.384448451116930e-01 3.384448450851573e-01 2.65358e-11 1.61375e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.678475723917441e+00 -1.678475723930675e+00 1.32345e-11 5.59140e-10 2 1.042565009777768e+00 1.042565009755455e+00 2.23130e-11 2.27423e-10 3 -2.759810146310488e+00 -2.759810146308203e+00 2.28528e-12 6.27547e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.393937088668139e+00 -1.393937088627484e+00 4.06557e-11 5.92170e-10 2 -1.640413045660531e+00 -1.640413045596566e+00 6.39651e-11 2.80218e-10 3 1.876020026158001e+00 1.876020026072933e+00 8.50675e-11 4.62639e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 4.567015317874381e-01 4.567015318547957e-01 6.73576e-11 9.65579e-10 2 1.436194848261396e-02 1.436194850846173e-02 2.58478e-11 1.12313e-10 3 4.652418697970267e-01 4.652418698040651e-01 7.03837e-12 8.29042e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.469134208912298e+00 -1.469134208991857e+00 7.95588e-11 3.05278e-10 2 -1.808835687244173e+00 -1.808835687170533e+00 7.36402e-11 5.81149e-10 3 -2.736186242703600e+00 -2.736186242720268e+00 1.66676e-11 6.11653e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 5.997263721682236e-01 5.997263721606267e-01 7.59681e-12 3.79361e-10 2 1.076225806409696e+00 1.076225806471960e+00 6.22635e-11 2.09225e-10 3 -8.976086248455749e-02 -8.976086251071441e-02 2.61569e-11 1.33823e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.450676855007755e+00 2.450676854997504e+00 1.02514e-11 1.78825e-10 2 -4.113174041322833e-01 -4.113174041645881e-01 3.23048e-11 5.58454e-10 3 1.389135455163613e+00 1.389135455156117e+00 7.49578e-12 2.00119e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 2.193949770877159e+00 2.193949770944674e+00 6.75149e-11 1.67816e-10 2 1.948745055992963e+00 1.948745055995395e+00 2.43272e-12 7.57148e-11 3 1.948299795859174e+00 1.948299795805194e+00 5.39797e-11 5.51704e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 6.358050946720516e-01 6.358050946940211e-01 2.19695e-11 1.93538e-10 2 4.079491744374496e-02 4.079491740363958e-02 4.01054e-11 1.43674e-10 3 3.055020668844309e-01 3.055020667366772e-01 1.47754e-10 2.87610e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.112915067236559e-01 -3.112915067239313e-01 2.75446e-13 1.44557e-10 2 4.470608763043463e-01 4.470608762172381e-01 8.71082e-11 2.05532e-09 * 3 3.032132159904753e-01 3.032132159953918e-01 4.91646e-12 5.63075e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 -3.427891676047378e-01 -3.427891676564419e-01 5.17041e-11 4.03825e-10 2 7.015604320461406e-01 7.015604320874445e-01 4.13038e-11 7.53152e-10 3 -5.678761500618305e-01 -5.678761500624169e-01 5.86420e-13 2.50231e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 7.734418475989345e-01 7.734418475365724e-01 6.23621e-11 1.23086e-10 2 3.330818594520956e-01 3.330818594824893e-01 3.03937e-11 1.17817e-10 3 -4.379946733931128e-01 -4.379946733916213e-01 1.49142e-12 2.48700e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.638847603781762e+00 -1.638847603773632e+00 8.12994e-12 4.68075e-10 2 7.784065963016282e-01 7.784065962872500e-01 1.43783e-11 2.99913e-11 3 1.564031208560630e+00 1.564031208531946e+00 2.86839e-11 1.80378e-08 * ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.520286795669784e-01 -6.520286795750119e-01 8.03346e-12 2.47062e-09 * 2 1.715478785837590e+00 1.715478785830037e+00 7.55263e-12 2.01888e-10 3 2.019286005869152e+00 2.019286005863640e+00 5.51159e-12 8.07381e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.183118477695047e-01 -6.183118477331401e-01 3.63646e-11 3.27667e-10 2 4.288093590089719e-01 4.288093589656300e-01 4.33419e-11 6.63624e-10 3 -4.123193756322366e-01 -4.123193756069771e-01 2.52595e-11 2.37429e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 6.919205333381978e-01 6.919205332966428e-01 4.15550e-11 6.79614e-10 2 -1.067984559517291e-01 -1.067984560199397e-01 6.82106e-11 5.02869e-10 3 -1.448601938374265e+00 -1.448601938391894e+00 1.76292e-11 2.48230e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -4.955434207401192e-02 -4.955434202261370e-02 5.13982e-11 5.47457e-10 2 -6.619027060782282e-01 -6.619027060373961e-01 4.08321e-11 3.35457e-09 * 3 4.741736275620530e-02 4.741736277378257e-02 1.75773e-11 4.48751e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -8.453510909994859e-01 -8.453510909464682e-01 5.30177e-11 5.10266e-10 2 5.998801190286368e-01 5.998801190558913e-01 2.72545e-11 3.56632e-10 3 -4.130344902776138e-01 -4.130344903870876e-01 1.09474e-10 3.98752e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.636505513537958e+00 1.636505513493986e+00 4.39719e-11 5.90196e-10 2 -2.156940732170342e+00 -2.156940732250633e+00 8.02904e-11 2.74364e-10 3 -6.167234051856000e-01 -6.167234051952426e-01 9.64262e-12 1.75707e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.043251181969770e+00 -1.043251181972694e+00 2.92366e-12 3.52511e-11 2 1.324735158081798e+00 1.324735158097944e+00 1.61464e-11 1.97919e-09 * 3 -4.630019608214241e-01 -4.630019608038397e-01 1.75844e-11 2.46680e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -8.309275912266096e-01 -8.309275912530848e-01 2.64752e-11 2.65764e-10 2 -7.816925984174213e-01 -7.816925984257331e-01 8.31180e-12 6.89716e-10 3 9.245874652432353e-01 9.245874651673796e-01 7.58558e-11 5.07654e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.656571244297510e-01 -7.656571243872753e-01 4.24757e-11 1.23869e-09 2 -2.111718548310771e-01 -2.111718549108920e-01 7.98149e-11 2.16617e-10 3 5.051319320878979e-01 5.051319320712139e-01 1.66840e-11 1.70731e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 7.438268855101310e-01 7.438268855690809e-01 5.89500e-11 2.45120e-10 2 -4.520245617306758e-01 -4.520245617208680e-01 9.80782e-12 4.70572e-10 3 5.637955876751047e-01 5.637955876160646e-01 5.90401e-11 6.18640e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 4.733518232827528e-01 4.733518232526915e-01 3.00613e-11 1.79051e-09 2 -5.886802107583274e-01 -5.886802108663974e-01 1.08070e-10 2.09985e-09 * 3 -5.113817564357334e-01 -5.113817564192189e-01 1.65145e-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 5.253727283597364e-01 3.62188e-11 7.98233e-11 2 3.915696313643552e-01 3.915696313597189e-01 4.63635e-12 4.72031e-11 3 4.791280424044239e-01 4.791280424086120e-01 4.18809e-12 1.37404e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -9.450680401262300e-01 -9.450680401249333e-01 1.29674e-12 7.36435e-11 2 -1.151845183296784e+00 -1.151845183252854e+00 4.39297e-11 6.26123e-10 3 -1.110544551018661e+00 -1.110544551039839e+00 2.11773e-11 1.16036e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.845907169998263e-01 -6.845907170349392e-01 3.51129e-11 4.57265e-11 2 2.170667724244967e-01 2.170667724273868e-01 2.89008e-12 1.58784e-10 3 5.496576847500587e-01 5.496576847297006e-01 2.03582e-11 1.18549e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 7.999926250568539e-01 7.999926250784463e-01 2.15924e-11 1.85790e-10 2 5.680127793267025e-02 5.680127796023925e-02 2.75690e-11 2.60633e-11 3 -6.217979454556926e-01 -6.217979454351618e-01 2.05308e-11 1.29372e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -5.434682468366427e-01 -5.434682468558996e-01 1.92568e-11 4.75867e-11 2 5.470839341858064e-01 5.470839341469963e-01 3.88101e-11 1.72260e-10 3 -5.199258312285299e-01 -5.199258312292190e-01 6.89115e-13 6.23860e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 3.646522272995665e-01 3.646522273822039e-01 8.26374e-11 1.56044e-10 2 -1.739977567116447e+00 -1.739977567089723e+00 2.67237e-11 1.16306e-10 3 -1.007383044835357e+00 -1.007383044826866e+00 8.49076e-12 2.54122e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 4.089302960252454e-01 4.089302960211705e-01 4.07491e-12 6.96571e-11 2 -5.915805730314566e-01 -5.915805730615571e-01 3.01005e-11 1.43111e-10 3 1.009799521616317e+00 1.009799521619159e+00 2.84195e-12 3.66231e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.051783047465427e+00 1.051783047384860e+00 8.05671e-11 4.57576e-10 2 2.740932766483534e-01 2.740932765810294e-01 6.73240e-11 1.30689e-09 * 3 6.370216785143297e-01 6.370216785334826e-01 1.91529e-11 4.76796e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 6.423108967364638e-01 6.423108967231915e-01 1.32723e-11 6.59693e-11 2 -2.867722494984896e-01 -2.867722494832130e-01 1.52766e-11 5.95106e-11 3 7.659884400833841e-01 7.659884400893284e-01 5.94436e-12 7.20455e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 8.125783361370723e-02 8.125783366407051e-02 5.03633e-11 3.61100e-09 * 2 -3.649938999401942e-01 -3.649938999486435e-01 8.44930e-12 2.98458e-11 3 5.254957619456355e-01 5.254957619611071e-01 1.54716e-11 5.42949e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -5.486882232008607e-01 -5.486882231939769e-01 6.88383e-12 2.01435e-10 2 1.775266836663179e+00 1.775266836681022e+00 1.78422e-11 3.48092e-10 3 1.239668486862385e+00 1.239668486903878e+00 4.14930e-11 8.56410e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 9.168950144050330e-01 9.168950143840602e-01 2.09728e-11 2.03452e-10 2 -5.727830742978702e-01 -5.727830742572527e-01 4.06175e-11 6.24719e-11 3 -1.839308068422975e-01 -1.839308068153405e-01 2.69570e-11 1.06406e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.957415950076605e-01 -8.957415950123344e-01 4.67393e-12 7.32940e-09 * 2 1.166278866540595e+00 1.166278866545124e+00 4.52904e-12 9.60359e-10 3 -3.709368789824543e-02 -3.709368786986126e-02 2.83842e-11 5.17301e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.730587353500811e-01 -7.730587353737565e-01 2.36754e-11 8.33873e-11 2 -6.601077875526103e-01 -6.601077875370399e-01 1.55704e-11 3.15750e-10 3 9.255027664039119e-01 9.255027664169165e-01 1.30046e-11 4.37635e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -5.849718277507976e-01 -5.849718277586728e-01 7.87526e-12 2.01783e-10 2 1.715317547496545e+00 1.715317547436088e+00 6.04570e-11 4.86910e-10 3 1.524050901020807e+00 1.524050901057218e+00 3.64115e-11 1.70004e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.190977480345586e+00 1.190977480346176e+00 5.90639e-13 6.41128e-09 * 2 -3.189517051319365e-01 -3.189517051275287e-01 4.40781e-12 2.24311e-10 3 -1.182647451614206e+00 -1.182647451622350e+00 8.14393e-12 2.64215e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 8.770459517801990e-01 8.770459517814085e-01 1.20959e-12 1.50183e-09 * 2 7.640991250278754e-01 7.640991250276989e-01 1.76414e-13 7.39359e-11 3 1.614945018248674e-01 1.614945018197242e-01 5.14316e-12 6.43307e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -5.625372943975756e-01 -5.625372943879846e-01 9.59099e-12 1.58641e-08 * 2 -1.089135850314773e+00 -1.089135850326728e+00 1.19549e-11 1.58076e-06 * 3 6.773273407683306e-01 6.773273407704846e-01 2.15405e-12 7.71798e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.007110192225374e-01 -1.007110192260959e-01 3.55851e-12 1.91970e-10 2 7.814960061552799e-01 7.814960061508286e-01 4.45133e-12 1.39349e-10 3 -1.075304469677496e+00 -1.075304469680991e+00 3.49565e-12 2.79038e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.428918768006892e-01 7.428918768327016e-01 3.20124e-11 1.04507e-10 2 -2.676506223979998e-01 -2.676506224096323e-01 1.16325e-11 1.64305e-10 3 -1.806495943974494e-01 -1.806495943898800e-01 7.56945e-12 4.49506e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -7.079992669566559e-01 -7.079992669560347e-01 6.21281e-13 7.83156e-10 2 3.987535940157411e-01 3.987535940314311e-01 1.56900e-11 2.26022e-10 3 -4.787814785417569e-01 -4.787814785483681e-01 6.61121e-12 3.05310e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -7.274411648595845e-01 -7.274411648951120e-01 3.55275e-11 3.81842e-10 2 7.866415983567233e-01 7.866415983502087e-01 6.51457e-12 2.58423e-10 3 1.071973424171238e-02 1.071973430356739e-02 6.18550e-11 1.85719e-09 * ----------------------------------------------------------------------------------------------------- 23 Fe 1 -7.341092494107822e-02 -7.341092492795791e-02 1.31203e-11 4.33877e-09 * 2 4.920424574640787e-01 4.920424574631376e-01 9.41025e-13 2.19521e-10 3 3.323994005707177e-01 3.323994005693395e-01 1.37818e-12 8.72252e-12 ----------------------------------------------------------------------------------------------------- 24 Fe 1 8.644345170787975e-01 8.644345170889191e-01 1.01216e-11 1.15746e-09 2 -2.363529850937633e+00 -2.363529851004120e+00 6.64873e-11 5.47393e-10 3 1.233227464175153e+00 1.233227464180381e+00 5.22737e-12 1.88087e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 4.284207243085387e-01 4.284207243002676e-01 8.27111e-12 6.42663e-10 2 7.284642305149411e-01 7.284642305060872e-01 8.85392e-12 3.98123e-09 * 3 -5.778241798851869e-02 -5.778241798476778e-02 3.75091e-12 1.07324e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -2.442778062988148e+00 -2.442778063026087e+00 3.79394e-11 2.12956e-10 2 6.177686902868093e-03 6.177686903195890e-03 3.27797e-13 1.31509e-10 3 -7.027167045480618e-01 -7.027167045674876e-01 1.94258e-11 1.06089e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -3.049317163842547e+00 -3.049317163685132e+00 1.57416e-10 1.16810e-10 2 -1.297198184192893e+00 -1.297198184217229e+00 2.43365e-11 8.87632e-11 3 5.818142276160349e-01 5.818142275927507e-01 2.32842e-11 1.83639e-09 * ----------------------------------------------------------------------------------------------------- 28 Fe 1 5.024086887219761e-01 5.024086887283044e-01 6.32827e-12 2.24794e-10 2 -8.596992496138310e-01 -8.596992495712545e-01 4.25765e-11 1.41128e-09 * 3 -7.510487661559030e-01 -7.510487661474887e-01 8.41427e-12 3.96523e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 1.070942226183547e+00 1.070942226195738e+00 1.21909e-11 2.02768e-10 2 -9.324391850545741e-02 -9.324391852340264e-02 1.79452e-11 5.60483e-11 3 -2.852616987714967e+00 -2.852616987716369e+00 1.40243e-12 2.63946e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 1.123841481288118e+00 1.123841481292868e+00 4.75020e-12 1.09950e-08 * 2 -5.552981286516493e-01 -5.552981286458499e-01 5.79936e-12 1.11655e-10 3 -1.736637837299637e+00 -1.736637837280674e+00 1.89631e-11 7.70251e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -3.269599453501017e-01 -3.269599453114493e-01 3.86524e-11 2.30263e-10 2 -2.935945244089730e-01 -2.935945244458517e-01 3.68787e-11 3.52200e-10 3 -7.510532108724017e-01 -7.510532108571448e-01 1.52569e-11 2.73704e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.374584612397061e+00 1.374584612425702e+00 2.86415e-11 2.07096e-10 2 2.405209527195490e+00 2.405209527211121e+00 1.56311e-11 1.72554e-10 3 2.596618833291111e+00 2.596618833293751e+00 2.63967e-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 = ----------------------- = 7.65202e-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 -1.128665251379193e+00 9.03411e-12 2.96732e-11 2 1.593147670849367e-01 1.593147670781481e-01 6.78865e-12 1.67237e-10 3 -1.149149414026071e+00 -1.149149414032411e+00 6.34048e-12 5.48905e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -9.415458874637924e+00 -9.415458874728358e+00 9.04343e-11 6.16716e-11 2 9.301889889685825e+00 9.301889889709235e+00 2.34106e-11 4.76374e-10 3 -3.102921864409780e+00 -3.102921864410017e+00 2.37588e-13 2.12784e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 1.069347680241653e+00 1.069347680251740e+00 1.00873e-11 7.35127e-10 2 -1.090759296121841e+00 -1.090759296116995e+00 4.84568e-12 1.58460e-10 3 3.743509779748323e+00 3.743509779741538e+00 6.78435e-12 2.41648e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.061097832546723e+00 1.061097832541929e+00 4.79417e-12 4.67483e-10 2 5.647888688848347e-01 5.647888688678510e-01 1.69837e-11 2.56489e-10 3 4.313418634324483e-01 4.313418634676080e-01 3.51597e-11 2.15565e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 8.183434191406830e+00 8.183434191406482e+00 3.48166e-13 6.03555e-10 2 -7.984583317430701e+00 -7.984583317486368e+00 5.56666e-11 2.73828e-10 3 7.976070180578113e-02 7.976070182291119e-02 1.71301e-11 2.89959e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 1.550030011665288e+00 1.550030011718719e+00 5.34313e-11 1.79222e-10 2 -1.786404314045994e+00 -1.786404314059636e+00 1.36422e-11 5.06089e-11 3 2.072689694810789e-01 2.072689694806603e-01 4.18554e-13 1.53270e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -7.370090739168630e-01 -7.370090739466767e-01 2.98137e-11 1.80032e-10 2 1.053146249506444e+00 1.053146249557165e+00 5.07203e-11 8.19215e-10 3 1.224978081563939e-01 1.224978081539386e-01 2.45523e-12 1.68201e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.659210918302524e+00 1.659210918287337e+00 1.51874e-11 5.20911e-10 2 -7.861152273774001e-01 -7.861152273674562e-01 9.94393e-12 1.45875e-10 3 4.650448331616223e+00 4.650448331604919e+00 1.13038e-11 2.47570e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 3.683146869243980e-01 3.683146869238146e-01 5.83367e-13 5.56699e-12 2 -4.350925027495232e-01 -4.350925027585251e-01 9.00185e-12 6.95132e-10 3 -1.789375261748425e-01 -1.789375261744338e-01 4.08729e-13 2.10235e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.025371363794740e+00 1.025371363832753e+00 3.80125e-11 2.31922e-10 2 -4.851607629684152e-01 -4.851607630110333e-01 4.26181e-11 7.83797e-11 3 5.482154458065400e-02 5.482154458338814e-02 2.73414e-12 2.38168e-09 * ----------------------------------------------------------------------------------------------------- 11 Co 1 1.874753408848070e+00 1.874753408849684e+00 1.61449e-12 1.72683e-10 2 -1.711385930876460e+00 -1.711385930856694e+00 1.97660e-11 1.35845e-09 3 -3.268960489288059e-03 -3.268960488709187e-03 5.78872e-13 3.75025e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.734257560996878e+00 -1.734257560979336e+00 1.75411e-11 1.60021e-10 2 1.397078350865245e+00 1.397078350858715e+00 6.53011e-12 9.60634e-09 * 3 6.821896210340289e-01 6.821896210212595e-01 1.27695e-11 1.11891e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.345865917148637e+00 -1.345865917161859e+00 1.32223e-11 5.50935e-10 2 3.747330482175068e+00 3.747330482185581e+00 1.05125e-11 4.99929e-11 3 4.805897183086687e-02 4.805897183415032e-02 3.28345e-12 5.79866e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -9.036899779620590e-01 -9.036899779639944e-01 1.93545e-12 1.35725e-10 2 -8.004754019442197e-01 -8.004754019390159e-01 5.20384e-12 1.03090e-10 3 9.527070704692518e-01 9.527070704703182e-01 1.06637e-12 4.45659e-11 ----------------------------------------------------------------------------------------------------- 15 Co 1 -1.594510233396395e+00 -1.594510233385561e+00 1.08344e-11 3.23121e-09 * 2 8.012382802771778e-01 8.012382802895642e-01 1.23864e-11 9.59448e-11 3 -1.195743048137746e+00 -1.195743048131895e+00 5.85065e-12 8.50202e-11 ----------------------------------------------------------------------------------------------------- 16 Co 1 -4.792594983296352e-01 -4.792594982876210e-01 4.20142e-11 1.79863e-10 2 -5.670696519712107e-01 -5.670696519789761e-01 7.76534e-12 1.74568e-10 3 -1.772731868263000e+00 -1.772731868280615e+00 1.76150e-11 1.74049e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 -1.557105685965273e+00 -1.557105685907927e+00 5.73457e-11 3.15998e-10 2 7.697678074643500e-01 7.697678074730425e-01 8.69249e-12 1.97006e-10 3 -2.757086135526162e-01 -2.757086136115867e-01 5.89704e-11 2.17970e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -1.411370276951597e+00 -1.411370276976617e+00 2.50200e-11 2.38694e-10 2 -5.609260828953861e+00 -5.609260828800900e+00 1.52961e-10 1.71080e-10 3 -3.538882830808677e+00 -3.538882830778050e+00 3.06266e-11 6.29768e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -2.058922584450986e-01 -2.058922584070898e-01 3.80088e-11 1.52133e-10 2 8.589147296676856e-01 8.589147297224498e-01 5.47642e-11 2.11792e-10 3 -6.786475311445089e-01 -6.786475311238882e-01 2.06207e-11 1.95946e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.677400369746835e-01 7.677400369476388e-01 2.70447e-11 2.54163e-09 * 2 2.179955496731886e-02 2.179955499441441e-02 2.70956e-11 6.32926e-09 * 3 -8.137367142255669e-01 -8.137367142000449e-01 2.55220e-11 2.83364e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 2.123447340108938e+00 2.123447340127079e+00 1.81419e-11 1.07200e-09 2 1.558352223154117e+00 1.558352223135070e+00 1.90472e-11 2.59092e-09 * 3 -5.737279376769677e-01 -5.737279376819007e-01 4.93294e-12 2.53016e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -1.370341077426720e+00 -1.370341077419073e+00 7.64722e-12 2.25959e-11 2 -1.520854761330460e+00 -1.520854761419881e+00 8.94209e-11 1.93946e-10 3 8.298955304084491e-01 8.298955303502512e-01 5.81979e-11 1.13113e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -2.159290779759504e-01 -2.159290779874681e-01 1.15177e-11 1.36198e-10 2 7.175517252954211e-01 7.175517252872118e-01 8.20932e-12 7.78912e-11 3 -4.076180436922382e-01 -4.076180436938627e-01 1.62448e-12 6.27383e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 9.115108590344202e-01 9.115108590203815e-01 1.40387e-11 1.22902e-10 2 1.075482040738877e-01 1.075482040243680e-01 4.95197e-11 5.01768e-10 3 -1.444431015741573e+00 -1.444431015737464e+00 4.10871e-12 8.10401e-11 ----------------------------------------------------------------------------------------------------- 25 Co 1 5.126495080417862e-01 5.126495080143471e-01 2.74392e-11 9.35365e-11 2 -5.592732548324678e-01 -5.592732548617759e-01 2.93081e-11 1.77223e-10 3 3.487802526165571e-01 3.487802526214968e-01 4.93966e-12 8.23678e-09 * ----------------------------------------------------------------------------------------------------- 26 Co 1 8.232715995407982e-01 8.232715995449318e-01 4.13358e-12 3.31242e-10 2 4.844274352811442e-01 4.844274353069298e-01 2.57856e-11 9.84500e-10 3 -8.945112896801940e-01 -8.945112896744670e-01 5.72697e-12 1.76518e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -4.517500231544284e-01 -4.517500231268339e-01 2.75944e-11 5.41313e-10 2 3.145431428227680e+00 3.145431428258864e+00 3.11839e-11 1.12717e-10 3 3.373147325437966e+00 3.373147325433663e+00 4.30322e-12 3.18393e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -6.178381695816418e-01 -6.178381695794999e-01 2.14195e-12 7.46527e-11 2 -2.001306637927636e-01 -2.001306637911624e-01 1.60119e-12 1.65889e-10 3 1.572042926194369e-01 1.572042926126848e-01 6.75207e-12 1.72811e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 5.307946644043243e-01 5.307946643341870e-01 7.01373e-11 1.95803e-09 * 2 -1.763736422747932e+00 -1.763736422819653e+00 7.17209e-11 1.19751e-10 3 -1.444462761340442e-01 -1.444462761343731e-01 3.28876e-13 4.44980e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 3.061658064047526e+00 3.061658064037529e+00 9.99778e-12 3.53682e-11 2 2.612278473572768e+00 2.612278473573340e+00 5.71099e-13 2.55674e-10 3 -3.387074167672412e+00 -3.387074167715148e+00 4.27365e-11 9.23343e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -9.231056527651199e-02 -9.231056530342330e-02 2.69113e-11 3.54118e-11 2 -1.900978280908336e+00 -1.900978280933077e+00 2.47407e-11 3.69372e-10 3 1.649886357916103e+00 1.649886357955395e+00 3.92919e-11 7.65885e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 -2.261378643328873e+00 -2.261378643321238e+00 7.63523e-12 2.99545e-10 2 -9.957785213231671e-02 -9.957785212832200e-02 3.99471e-12 3.62082e-10 3 2.230018680675965e+00 2.230018680666435e+00 9.53060e-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.