!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimSeolJi_2017_PtMo__MO_831380044253_000 Supported species : Mo Pt 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 = Mo | a0 = 3.9763078689575195 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -3.469958011342324e+00 -3.469958011346307e+00 3.98259e-12 4.94770e-10 2 -3.734842214395171e+00 -3.734842214387853e+00 7.31770e-12 1.45501e-11 3 -5.717425684710198e+00 -5.717425684712643e+00 2.44516e-12 2.21493e-10 ----------------------------------------------------------------------------------------------------- 2 Mo 1 4.672737901111168e-01 4.672737901108649e-01 2.51910e-13 1.59882e-10 2 4.664190437468855e+00 4.664190437459877e+00 8.97771e-12 4.34392e-10 3 -1.258901395971228e+00 -1.258901395972302e+00 1.07447e-12 6.04348e-11 ----------------------------------------------------------------------------------------------------- 3 Mo 1 6.636404506150435e+00 6.636404506155300e+00 4.86455e-12 5.35984e-10 2 -4.489812859602999e+00 -4.489812859593173e+00 9.82592e-12 8.21245e-11 3 4.657532045768531e+00 4.657532045777614e+00 9.08340e-12 1.04061e-10 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -2.573597140460425e+00 -2.573597140461512e+00 1.08713e-12 9.40146e-11 2 7.125968330859084e+00 7.125968330859243e+00 1.58096e-13 2.81553e-11 3 3.251217998298293e+00 3.251217998300246e+00 1.95355e-12 1.96073e-10 ----------------------------------------------------------------------------------------------------- 5 Mo 1 1.989871192298843e+00 1.989871192318137e+00 1.92939e-11 8.59979e-11 2 7.833205913354344e-02 7.833205913443085e-02 8.87415e-13 1.33334e-11 3 1.421592502813756e+00 1.421592502815852e+00 2.09632e-12 3.25837e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.588253633233466e+00 -1.588253633232820e+00 6.46594e-13 2.48768e-11 2 -2.329420328867488e-02 -2.329420328993136e-02 1.25648e-12 1.13602e-11 3 1.389629044643742e+00 1.389629044640572e+00 3.16969e-12 1.39810e-10 ----------------------------------------------------------------------------------------------------- 7 Mo 1 1.299716230164057e+00 1.299716230165668e+00 1.61005e-12 6.35254e-11 2 -8.546473062404392e+00 -8.546473062434856e+00 3.04645e-11 2.24993e-10 3 -1.142261148206101e+01 -1.142261148206973e+01 8.71303e-12 2.34955e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -6.095860770920599e+00 -6.095860770941204e+00 2.06057e-11 8.02300e-11 2 -2.918922234815247e+00 -2.918922234831747e+00 1.64997e-11 4.77858e-11 3 -1.555418111845561e+00 -1.555418111832040e+00 1.35205e-11 1.57903e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 8.690037661714228e-01 8.690037661592134e-01 1.22095e-11 6.08770e-11 2 -1.366327541115386e+00 -1.366327541114267e+00 1.11910e-12 6.07248e-12 3 1.812558011278077e-01 1.812558011317207e-01 3.91301e-12 1.73915e-10 ----------------------------------------------------------------------------------------------------- 10 Mo 1 1.270066959228213e-01 1.270066959292226e-01 6.40138e-12 7.69462e-11 2 9.230300346269235e-01 9.230300346325793e-01 5.65581e-12 3.19862e-10 3 -1.994081503729003e+00 -1.994081503719555e+00 9.44822e-12 6.68836e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 1.056549448419652e+00 1.056549448447523e+00 2.78717e-11 1.21115e-10 2 -4.277520258666515e+00 -4.277520258663437e+00 3.07754e-12 2.08342e-10 3 -6.678282357441864e-01 -6.678282357292770e-01 1.49094e-11 5.51208e-10 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -1.729666952040572e+00 -1.729666952034254e+00 6.31739e-12 4.66849e-10 2 2.842006739112185e+00 2.842006739114842e+00 2.65699e-12 2.74068e-10 3 4.089522963862481e-01 4.089522964010689e-01 1.48208e-11 1.26583e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -4.947225988454604e+00 -4.947225988460812e+00 6.20837e-12 4.42242e-11 2 -5.114336279486587e+00 -5.114336279479758e+00 6.82920e-12 2.52540e-10 3 -1.270592098611485e+01 -1.270592098610714e+01 7.71117e-12 1.84386e-10 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -6.056706282211693e-03 -6.056706278403906e-03 3.80779e-12 9.15799e-11 2 -8.049133106376921e-02 -8.049133106894876e-02 5.17955e-12 5.98503e-11 3 2.210076516417416e-01 2.210076516251402e-01 1.66014e-11 7.03775e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 1.414949942558408e+01 1.414949942552623e+01 5.78471e-11 1.04079e-09 * 2 -5.935513549178459e+00 -5.935513549197074e+00 1.86153e-11 1.56322e-10 3 1.157795195683269e+00 1.157795195682946e+00 3.22631e-13 1.22205e-09 * ----------------------------------------------------------------------------------------------------- 16 Mo 1 -5.638121606299395e+00 -5.638121606275095e+00 2.42997e-11 2.39170e-10 2 1.214654574978061e+01 1.214654574974153e+01 3.90816e-11 3.75534e-10 3 2.099518084142670e+00 2.099518084169349e+00 2.66791e-11 1.02787e-10 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -8.297681710955684e+00 -8.297681710982316e+00 2.66311e-11 1.00513e-10 2 -7.195815893729206e+00 -7.195815893723736e+00 5.46940e-12 2.05799e-10 3 -9.970982070894632e+00 -9.970982070890626e+00 4.00568e-12 1.99025e-10 ----------------------------------------------------------------------------------------------------- 18 Mo 1 5.861152431900683e+00 5.861152431934674e+00 3.39906e-11 2.22910e-10 2 7.048492859964099e+00 7.048492859992666e+00 2.85674e-11 1.24624e-10 3 -5.053140162636408e+00 -5.053140162598492e+00 3.79163e-11 9.48653e-10 * ----------------------------------------------------------------------------------------------------- 19 Mo 1 1.147289268980055e+01 1.147289268969359e+01 1.06965e-10 2.50213e-09 * 2 -8.024528802398674e+00 -8.024528802471727e+00 7.30527e-11 2.14301e-10 3 5.983011665414979e+00 5.983011665406020e+00 8.95817e-12 3.75465e-10 ----------------------------------------------------------------------------------------------------- 20 Mo 1 -6.818847526755121e+00 -6.818847526794743e+00 3.96216e-11 1.07551e-10 2 1.118256073302173e+01 1.118256073299019e+01 3.15463e-11 1.11475e-10 3 7.488943998094989e+00 7.488943998033203e+00 6.17861e-11 2.94761e-10 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -4.524849609417358e+00 -4.524849609418599e+00 1.24079e-12 2.82616e-10 2 -9.796416951871904e-01 -9.796416951856132e-01 1.57718e-12 1.27522e-10 3 3.241295095634385e+00 3.241295095624774e+00 9.61053e-12 1.26173e-10 ----------------------------------------------------------------------------------------------------- 22 Mo 1 3.689653929447224e+00 3.689653929444847e+00 2.37721e-12 1.99809e-10 2 9.349137627736875e+00 9.349137627763220e+00 2.63451e-11 8.20510e-10 * 3 9.900637982392780e+00 9.900637982445337e+00 5.25571e-11 2.00272e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -9.015825460788062e-01 -9.015825460776582e-01 1.14797e-12 1.94040e-11 2 1.105199924746193e+00 1.105199924748020e+00 1.82765e-12 2.59623e-11 3 -5.365954446010756e-01 -5.365954445998350e-01 1.24056e-12 6.74948e-11 ----------------------------------------------------------------------------------------------------- 24 Mo 1 5.908485853695867e-01 5.908485853616298e-01 7.95697e-12 6.65528e-11 2 3.118712226220154e-01 3.118712226137858e-01 8.22958e-12 1.53853e-10 3 -1.786007362684201e+00 -1.786007362679190e+00 5.01132e-12 2.46189e-10 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -1.693873523543807e+00 -1.693873523571948e+00 2.81410e-11 9.13458e-11 2 -2.078255576071362e+00 -2.078255576054998e+00 1.63642e-11 4.92713e-11 3 3.290831842409379e+00 3.290831842410090e+00 7.10987e-13 1.49565e-11 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -3.753362455119102e+00 -3.753362455120873e+00 1.77058e-12 1.16616e-10 2 4.334579399022308e+00 4.334579399037653e+00 1.53451e-11 2.53996e-10 3 -5.687973256261545e+00 -5.687973256252842e+00 8.70326e-12 1.22593e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.184008747601005e+00 2.184008747586621e+00 1.43832e-11 1.32990e-10 2 -7.971547530137862e+00 -7.971547530108327e+00 2.95346e-11 1.46570e-10 3 1.635639064505511e+00 1.635639064539533e+00 3.40226e-11 1.06899e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 -4.499194132421886e+00 -4.499194132428828e+00 6.94200e-12 7.05400e-11 2 3.513514665090940e+00 3.513514665097577e+00 6.63736e-12 1.16761e-09 * 3 -1.987774938557844e-01 -1.987774938644216e-01 8.63729e-12 4.23457e-11 ----------------------------------------------------------------------------------------------------- 29 Mo 1 -4.682944231585239e+00 -4.682944231579450e+00 5.78915e-12 3.39209e-10 2 -6.524263051546587e+00 -6.524263051482406e+00 6.41807e-11 8.14915e-10 * 3 1.458738426074389e+00 1.458738426101446e+00 2.70572e-11 2.59646e-09 * ----------------------------------------------------------------------------------------------------- 30 Mo 1 3.457314253012831e+00 3.457314253021956e+00 9.12515e-12 1.22871e-09 * 2 5.076750365982627e+00 5.076750365958034e+00 2.45928e-11 3.59727e-10 3 3.736845039695746e+00 3.736845039717570e+00 2.18243e-11 8.70836e-10 * ----------------------------------------------------------------------------------------------------- 31 Mo 1 3.379037998709621e+00 3.379037998694276e+00 1.53455e-11 2.00629e-10 2 -2.394308205725563e+00 -2.394308205731448e+00 5.88507e-12 2.61686e-10 3 3.229642884428854e+00 3.229642884410542e+00 1.83125e-11 2.37282e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 3.990842854246671e+00 3.990842854245832e+00 8.38885e-13 7.19758e-11 2 1.953714139645656e+00 1.953714139636131e+00 9.52549e-12 2.30392e-10 3 3.801576571952613e+00 3.801576571906956e+00 4.56568e-11 1.01747e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 6.28689e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pt | a0 = 3.9173717498779297 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 -1.723438865668259e+00 -1.723438865664329e+00 3.92975e-12 1.47181e-10 2 2.590844709261272e-01 2.590844709965320e-01 7.04048e-11 2.45919e-10 3 -2.266675674469953e+00 -2.266675674460819e+00 9.13403e-12 5.10544e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -6.010498630697594e-01 -6.010498632618728e-01 1.92113e-10 1.93632e-10 2 3.774366532342881e+00 3.774366532352517e+00 9.63629e-12 9.81021e-10 3 -2.455329289216974e+00 -2.455329289202015e+00 1.49596e-11 3.36291e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 3.837940323821649e+00 3.837940323829042e+00 7.39275e-12 2.22214e-09 2 -3.438898466531666e+00 -3.438898466541954e+00 1.02882e-11 8.80518e-11 3 4.355021400370799e+00 4.355021400399865e+00 2.90656e-11 3.14848e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -2.832245890588538e+00 -2.832245890586994e+00 1.54365e-12 1.41174e-09 2 1.774429216259206e+00 1.774429216264670e+00 5.46452e-12 1.93179e-10 3 3.936770874449483e-01 3.936770874975677e-01 5.26195e-11 1.78868e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.245614646255043e+00 2.245614646186722e+00 6.83213e-11 2.29197e-10 2 -1.440769102310500e+00 -1.440769102221795e+00 8.87055e-11 1.95312e-10 3 7.678464871163864e-01 7.678464870752563e-01 4.11301e-11 1.22889e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -9.680036639835398e-01 -9.680036639846835e-01 1.14375e-12 2.55383e-09 * 2 -9.516533724825968e-02 -9.516533726686846e-02 1.86088e-11 1.20013e-08 * 3 1.218639764640412e+00 1.218639764632127e+00 8.28515e-12 6.01874e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.253181876033202e+00 -1.253181876035765e+00 2.56284e-12 1.73052e-10 2 9.904226981992785e-01 9.904226982405275e-01 4.12490e-11 1.34826e-10 3 8.183239148915393e-02 8.183239148461173e-02 4.54220e-12 1.34721e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 9.013852404451314e-01 9.013852404461684e-01 1.03706e-12 6.20398e-10 2 -2.139695555644949e+00 -2.139695555778004e+00 1.33055e-10 1.05202e-09 3 -2.977243429812493e+00 -2.977243429832698e+00 2.02052e-11 3.92271e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -5.337456566603753e-01 -5.337456565853879e-01 7.49875e-11 1.62048e-10 2 -1.583453539693355e+00 -1.583453539723852e+00 3.04969e-11 1.56949e-10 3 7.401797888307045e-02 7.401797889146869e-02 8.39824e-12 1.00360e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 2.828020600058059e+00 2.828020600074665e+00 1.66067e-11 3.28251e-10 2 2.830964252350887e-01 2.830964252287847e-01 6.30396e-12 5.75627e-11 3 -2.954272849398503e-01 -2.954272849454350e-01 5.58475e-12 5.41691e-09 * ----------------------------------------------------------------------------------------------------- 11 Pt 1 -3.778226345764676e+00 -3.778226345929788e+00 1.65112e-10 6.04579e-11 2 2.353823476647127e+00 2.353823476611296e+00 3.58313e-11 2.00423e-08 * 3 3.159748219419352e+00 3.159748219317688e+00 1.01664e-10 2.47704e-09 * ----------------------------------------------------------------------------------------------------- 12 Pt 1 -5.478280082707072e-01 -5.478280082805921e-01 9.88487e-12 2.02285e-10 2 -2.459911722368446e-01 -2.459911722489428e-01 1.20983e-11 2.69538e-11 3 2.324526322610883e+00 2.324526322611113e+00 2.30482e-13 1.45000e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 1.089530806470258e+00 1.089530806416958e+00 5.32994e-11 3.32648e-10 2 -1.790313497251059e+00 -1.790313497134137e+00 1.16922e-10 1.94965e-09 3 -1.622357391020788e+00 -1.622357391067411e+00 4.66236e-11 1.67382e-08 * ----------------------------------------------------------------------------------------------------- 14 Pt 1 6.189994668905573e-01 6.189994669853739e-01 9.48166e-11 9.81865e-10 2 2.678612600732798e-01 2.678612601627069e-01 8.94272e-11 1.15608e-09 3 1.227485619950062e+00 1.227485620014815e+00 6.47529e-11 7.41489e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -3.488606478476226e-01 -3.488606478709880e-01 2.33655e-11 5.49796e-10 2 8.094750816553360e-01 8.094750816085973e-01 4.67387e-11 1.92112e-10 3 4.501291749762481e-03 4.501291674112316e-03 7.56502e-11 2.89458e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.486031582284219e+00 -1.486031582311403e+00 2.71840e-11 3.48280e-10 2 -7.678019188241659e-01 -7.678019188296923e-01 5.52636e-12 1.51631e-10 3 -3.860913351782918e+00 -3.860913351784572e+00 1.65423e-12 3.63225e-11 ----------------------------------------------------------------------------------------------------- 17 Pt 1 1.189071649436826e+00 1.189071649437639e+00 8.13127e-13 5.23799e-11 2 -3.038531849645977e-01 -3.038531849949334e-01 3.03357e-11 4.24964e-09 * 3 -1.264919760756053e+00 -1.264919760755913e+00 1.39666e-13 4.78244e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -1.909429769166108e+00 -1.909429769219519e+00 5.34119e-11 3.73928e-10 2 -8.341279646247446e-01 -8.341279646649343e-01 4.01897e-11 5.68694e-10 3 1.397716311992666e+00 1.397716312100397e+00 1.07731e-10 2.77924e-09 * ----------------------------------------------------------------------------------------------------- 19 Pt 1 9.552471897727819e-01 9.552471897781939e-01 5.41200e-12 7.98112e-09 * 2 2.271263219116557e-03 2.271263223506419e-03 4.38986e-12 7.97832e-11 3 -1.220612248020820e+00 -1.220612248024930e+00 4.11005e-12 3.04457e-09 * ----------------------------------------------------------------------------------------------------- 20 Pt 1 -2.960965211494577e-02 -2.960965211425998e-02 6.85788e-13 7.22051e-11 2 2.160220592021442e+00 2.160220592025509e+00 4.06697e-12 2.50005e-10 3 2.191273669157140e-01 2.191273668806223e-01 3.50917e-11 1.37143e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 1.954657886242999e-01 1.954657887044274e-01 8.01276e-11 7.02365e-10 2 -5.161180732710267e-01 -5.161180731628457e-01 1.08181e-10 8.78979e-10 3 9.263227218143055e-01 9.263227218278767e-01 1.35711e-11 2.48119e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 1.057764353477344e+00 1.057764353465558e+00 1.17857e-11 1.32997e-10 2 7.794929565094765e-01 7.794929565359523e-01 2.64758e-11 1.37300e-08 * 3 4.712989518146828e-01 4.712989518133502e-01 1.33255e-12 1.40476e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.521209764674433e+00 -1.521209764725594e+00 5.11613e-11 4.70179e-12 2 7.373906029277985e-01 7.373906029022858e-01 2.55127e-11 1.48043e-10 3 -1.239405131591981e+00 -1.239405131564024e+00 2.79572e-11 2.57804e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -1.617934081770811e-01 -1.617934081788034e-01 1.72232e-12 7.30588e-11 2 -1.304958168666712e+00 -1.304958168635553e+00 3.11593e-11 1.26821e-10 3 1.256379328404612e+00 1.256379328387230e+00 1.73828e-11 2.84173e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 3.899254581276457e-01 3.899254581309080e-01 3.26228e-12 2.69397e-11 2 1.307637291949722e+00 1.307637292009949e+00 6.02269e-11 5.27029e-10 3 6.577135543890080e-01 6.577135542886061e-01 1.00402e-10 1.60521e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -1.683420640180190e+00 -1.683420640181903e+00 1.71374e-12 2.41225e-10 2 -9.522286145441317e-02 -9.522286146240061e-02 7.98744e-12 6.83624e-11 3 6.888579381337748e-01 6.888579381378517e-01 4.07685e-12 8.02370e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 1.917603427147516e+00 1.917603427147855e+00 3.38618e-13 1.72735e-10 2 -2.993899734484295e+00 -2.993899734566904e+00 8.26095e-11 2.74393e-10 3 1.877268072565784e+00 1.877268072508032e+00 5.77518e-11 6.75342e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -5.339733824574463e-01 -5.339733824638826e-01 6.43630e-12 5.46987e-11 2 9.485458677764508e-02 9.485458677578829e-02 1.85679e-12 4.81306e-10 3 -2.887012188367780e+00 -2.887012188359150e+00 8.62999e-12 1.61533e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 2.187520625007900e+00 2.187520625008943e+00 1.04272e-12 3.85846e-10 2 4.135992865109904e+00 4.135992865110641e+00 7.36300e-13 2.82099e-10 3 -1.951461134792164e+00 -1.951461134823998e+00 3.18336e-11 2.86692e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 2.201689077460729e+00 2.201689077462328e+00 1.59872e-12 8.76709e-10 2 -7.615419594485954e-01 -7.615419594346627e-01 1.39326e-11 1.23277e-10 3 9.396508224496591e-01 9.396508225471869e-01 9.75278e-11 6.18807e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 2.403644535959014e-01 2.403644535869592e-01 8.94212e-12 1.18295e-09 2 -1.338206484933635e+00 -1.338206485000603e+00 6.69680e-11 3.17335e-10 3 -2.478955202227839e-01 -2.478955202440398e-01 2.12559e-11 2.18751e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -1.944094089650541e+00 -1.944094089573091e+00 7.74498e-11 5.30233e-10 2 -8.040229826460932e-02 -8.040229830073962e-02 3.61303e-11 2.17119e-10 3 2.476207728395199e-01 2.476207726901988e-01 1.49321e-10 4.65505e-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 = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 1.68063e-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. MIXED STRUCTURE -- Species = Mo Pt | a0 = 3.914327885114835 | (Configuration in file "config-MoPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 2.073151605552964e-01 2.073151605495348e-01 5.76164e-12 2.85815e-10 2 -3.126315043924770e-01 -3.126315043521170e-01 4.03600e-11 2.10128e-10 3 2.371205462958679e-01 2.371205462658166e-01 3.00513e-11 2.53831e-10 ----------------------------------------------------------------------------------------------------- 2 Mo 1 3.074466898555036e+00 3.074466898570032e+00 1.49964e-11 1.15982e-10 2 1.494738724308927e+00 1.494738724304334e+00 4.59344e-12 5.02211e-10 3 -1.321826253168111e+00 -1.321826253151145e+00 1.69655e-11 1.01584e-10 ----------------------------------------------------------------------------------------------------- 3 Mo 1 -2.430915478970586e-01 -2.430915479489680e-01 5.19094e-11 5.90289e-10 2 1.626633050373480e+00 1.626633050353934e+00 1.95468e-11 1.05629e-10 3 -4.317745319782958e-01 -4.317745319693662e-01 8.92963e-12 1.25969e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 1.129536328550315e+00 1.129536328502667e+00 4.76483e-11 3.35776e-11 2 -2.580654440934246e+00 -2.580654440966112e+00 3.18656e-11 6.68379e-10 3 2.900670203201703e+00 2.900670203279469e+00 7.77662e-11 3.16062e-10 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -1.284792518329411e+01 -1.284792518327745e+01 1.66569e-11 1.26903e-10 2 -2.855644914521081e+00 -2.855644914530123e+00 9.04210e-12 3.19731e-11 3 -1.180791743781730e+01 -1.180791743778645e+01 3.08482e-11 5.88738e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 2.181378116143222e+00 2.181378116163256e+00 2.00342e-11 2.73204e-11 2 3.274719205376805e+00 3.274719205353212e+00 2.35936e-11 2.25711e-10 3 -8.162688358103976e-01 -8.162688358031341e-01 7.26341e-12 1.23243e-10 ----------------------------------------------------------------------------------------------------- 7 Mo 1 1.130441929457782e+01 1.130441929456141e+01 1.64189e-11 7.67351e-10 2 -1.218314277436370e+00 -1.218314277429381e+00 6.98952e-12 1.94995e-09 3 1.469897988605975e+01 1.469897988610217e+01 4.24194e-11 3.32083e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 5.861078921516485e+00 5.861078921267114e+00 2.49371e-10 5.07323e-10 2 -1.628722790989612e+00 -1.628722791048671e+00 5.90585e-11 3.75531e-10 3 -6.787902549601001e+00 -6.787902549581111e+00 1.98899e-11 1.59688e-06 * ----------------------------------------------------------------------------------------------------- 9 Mo 1 -2.563456998466965e-01 -2.563456998439236e-01 2.77295e-12 8.83216e-11 2 8.612196024238323e-01 8.612196024350075e-01 1.11752e-11 1.18156e-10 3 -1.360577769368371e+00 -1.360577769380867e+00 1.24962e-11 2.28491e-10 ----------------------------------------------------------------------------------------------------- 10 Mo 1 3.423078489975874e+00 3.423078489996243e+00 2.03682e-11 1.48051e-10 2 1.122624272010151e-01 1.122624271714648e-01 2.95503e-11 2.29884e-10 3 -6.085435477034435e+00 -6.085435477019759e+00 1.46754e-11 3.12984e-10 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -2.543080230364296e+00 -2.543080230471273e+00 1.06976e-10 9.12522e-10 2 -6.035765262713210e+00 -6.035765262597042e+00 1.16168e-10 7.28802e-10 3 -7.094446223278996e+00 -7.094446223265785e+00 1.32108e-11 2.77401e-10 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -4.517720750461338e+00 -4.517720750465809e+00 4.47109e-12 3.63653e-10 2 7.396185809632636e-01 7.396185809823679e-01 1.91043e-11 3.20257e-09 3 5.017662369682665e+00 5.017662369634766e+00 4.78995e-11 7.03517e-11 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -5.809882337378731e+00 -5.809882337391252e+00 1.25207e-11 3.41761e-10 2 1.302253018137224e+00 1.302253018160062e+00 2.28386e-11 3.51092e-11 3 -1.308517298334866e+00 -1.308517298424500e+00 8.96341e-11 1.06376e-09 ----------------------------------------------------------------------------------------------------- 14 Mo 1 2.386682506584815e+00 2.386682506607381e+00 2.25664e-11 9.31659e-11 2 3.672991869054710e+00 3.672991869020129e+00 3.45803e-11 9.52167e-11 3 -3.588228348609448e+00 -3.588228348601376e+00 8.07265e-12 1.37755e-06 * ----------------------------------------------------------------------------------------------------- 15 Pt 1 4.286088627426936e+00 4.286088627427094e+00 1.58096e-13 2.67017e-08 * 2 -4.209249266239643e+00 -4.209249266227882e+00 1.17613e-11 1.06119e-10 3 3.551499222928918e+00 3.551499222877234e+00 5.16844e-11 1.82907e-10 ----------------------------------------------------------------------------------------------------- 16 Mo 1 1.231336714279821e+00 1.231336714331201e+00 5.13800e-11 7.09296e-10 2 4.831814772144616e+00 4.831814772162942e+00 1.83258e-11 1.48199e-08 * 3 1.005259111030292e+00 1.005259111020706e+00 9.58611e-12 2.64029e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 -1.760275696924633e+00 -1.760275696903016e+00 2.16169e-11 2.10359e-10 2 -2.921471749271702e-02 -2.921471749747471e-02 4.75768e-12 6.18881e-11 3 3.225624483958270e+00 3.225624483958403e+00 1.32783e-13 1.24236e-08 * ----------------------------------------------------------------------------------------------------- 18 Mo 1 -6.839222337514792e+00 -6.839222337516768e+00 1.97620e-12 1.85132e-08 * 2 -4.140546897289118e+00 -4.140546897260238e+00 2.88800e-11 3.39992e-09 3 -1.313261232134684e+00 -1.313261232238304e+00 1.03620e-10 5.66304e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 4.404022089235768e+00 4.404022089263265e+00 2.74971e-11 2.55565e-09 2 -4.169883148603683e+00 -4.169883148607065e+00 3.38218e-12 2.03295e-10 3 -3.664881756148824e-01 -3.664881756315204e-01 1.66379e-11 1.87572e-08 * ----------------------------------------------------------------------------------------------------- 20 Pt 1 -3.328525206494125e+00 -3.328525206632130e+00 1.38006e-10 4.92826e-08 * 2 4.144577492782504e+00 4.144577492770701e+00 1.18030e-11 9.08171e-11 3 -1.062716934777216e+00 -1.062716934744261e+00 3.29554e-11 1.96355e-09 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -3.397316284251713e+00 -3.397316284255205e+00 3.49232e-12 5.32905e-10 2 -5.128743222180193e+00 -5.128743222179952e+00 2.41585e-13 4.42217e-09 3 -2.202340203462117e+00 -2.202340203432754e+00 2.93632e-11 8.91661e-10 ----------------------------------------------------------------------------------------------------- 22 Mo 1 3.234502697611039e+00 3.234502697535004e+00 7.60347e-11 5.94639e-09 2 3.542512105716485e+00 3.542512105624916e+00 9.15694e-11 4.13309e-11 3 -1.454740253662641e+00 -1.454740253676179e+00 1.35372e-11 1.01893e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 2.445625738561025e+00 2.445625738523089e+00 3.79368e-11 4.14923e-10 2 -2.440491592335539e+00 -2.440491592340111e+00 4.57279e-12 4.51025e-09 3 2.734032118075929e+00 2.734032117968510e+00 1.07419e-10 1.60787e-09 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -1.850677273672279e+00 -1.850677273758078e+00 8.57989e-11 6.89259e-10 2 2.787749476819417e+00 2.787749476736261e+00 8.31557e-11 4.81551e-09 3 1.516842949865564e+00 1.516842949904315e+00 3.87512e-11 3.57682e-09 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -2.166448541524225e+00 -2.166448541492379e+00 3.18461e-11 1.20014e-10 2 2.250459075299337e+00 2.250459075328432e+00 2.90949e-11 1.58398e-10 3 2.384076816846749e+00 2.384076816843422e+00 3.32756e-12 3.58893e-09 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -2.411843145346995e-01 -2.411843146489956e-01 1.14296e-10 3.19408e-10 2 4.235533777074681e+00 4.235533777096177e+00 2.14957e-11 1.99787e-10 3 3.003161170891250e+00 3.003161170867225e+00 2.40248e-11 1.70205e-09 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -7.996118866086115e-01 -7.996118867705043e-01 1.61893e-10 1.99722e-10 2 2.349973769170981e+00 2.349973769245829e+00 7.48477e-11 7.21924e-10 3 4.432008862380424e+00 4.432008862361969e+00 1.84546e-11 4.47711e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 2.426129823933712e-01 2.426129823515075e-01 4.18637e-11 4.04682e-10 2 -1.916087610317863e+00 -1.916087610298120e+00 1.97429e-11 2.80894e-09 3 -2.163384998298195e-01 -2.163384998509803e-01 2.11609e-11 4.23636e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 2.510472849067762e+00 2.510472849111527e+00 4.37645e-11 2.34175e-09 2 2.007999417705768e-01 2.007999416275403e-01 1.43036e-10 1.41810e-09 3 1.864243543588455e+00 1.864243543373663e+00 2.14791e-10 1.90198e-09 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -1.700958903629678e+00 -1.700958903607201e+00 2.24774e-11 6.91943e-10 2 -5.877311101227516e-01 -5.877311101837424e-01 6.09908e-11 1.23233e-10 3 -3.030349858108045e-02 -3.030349855827949e-02 2.28010e-11 1.68696e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 3.903925952271622e+00 3.903925952234493e+00 3.71290e-11 1.65050e-09 2 -3.638082541737354e+00 -3.638082541659756e+00 7.75979e-11 1.23362e-09 3 3.754004816354646e-01 3.754004814681297e-01 1.67335e-10 5.55731e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -3.524277172909225e+00 -3.524277172908008e+00 1.21725e-12 2.78707e-10 2 3.463906408688004e+00 3.463906408679890e+00 8.11395e-12 3.70054e-10 3 3.025017566223609e-01 3.025017566105677e-01 1.17932e-11 5.62024e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 7.52420e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.68063e-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 1.68063e-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.