!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_000 Supported species : Cd Te 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 = Cd | a0 = 5.155032157897949 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 5.492533580467014e-01 5.492533580477499e-01 1.04849e-12 4.52272e-12 2 4.293017520907431e-01 4.293017520909053e-01 1.62259e-13 1.57452e-12 3 3.922710583036786e-01 3.922710583039262e-01 2.47580e-13 2.73181e-12 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -2.124564494438076e-01 -2.124564494436776e-01 1.30007e-13 1.03364e-11 2 6.668679099289840e-02 6.668679099298006e-02 8.16569e-14 2.83532e-12 3 7.554266550049004e-01 7.554266550078301e-01 2.92977e-12 3.14559e-12 ----------------------------------------------------------------------------------------------------- 3 Cd 1 7.736375342088829e-02 7.736375342031555e-02 5.72736e-13 3.04028e-12 2 4.214590979633602e-01 4.214590979619289e-01 1.43136e-12 3.98433e-11 * 3 -2.352838665810786e-01 -2.352838665787673e-01 2.31137e-12 2.89363e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 5.969242620629031e-01 5.969242620657185e-01 2.81541e-12 2.62923e-12 2 1.035544982867632e-01 1.035544982871395e-01 3.76296e-13 1.16479e-12 3 -3.799359506932204e-02 -3.799359506940794e-02 8.59035e-14 1.88292e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 -2.167452964700687e-01 -2.167452964704374e-01 3.68733e-13 1.01807e-12 2 4.717090404336264e-01 4.717090404333610e-01 2.65343e-13 6.51423e-13 3 3.084558283569103e-01 3.084558283567662e-01 1.44162e-13 2.00923e-12 ----------------------------------------------------------------------------------------------------- 6 Cd 1 -3.849872285555016e-01 -3.849872285562899e-01 7.88258e-13 1.81868e-11 2 -1.254266812634245e-01 -1.254266812635797e-01 1.55126e-13 1.17296e-11 3 2.331138654599504e-01 2.331138654607061e-01 7.55701e-13 2.01264e-12 ----------------------------------------------------------------------------------------------------- 7 Cd 1 3.449429394100430e-01 3.449429394104895e-01 4.46532e-13 5.74873e-13 2 -6.316205498564352e-01 -6.316205498564003e-01 3.49720e-14 7.43405e-13 3 -7.048542815352800e-01 -7.048542815355491e-01 2.69118e-13 1.89859e-12 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -8.459764235732221e-01 -8.459764235711669e-01 2.05524e-12 1.40932e-11 2 -2.611949901077836e-01 -2.611949901080436e-01 2.60014e-13 1.06887e-12 3 -6.438728742544200e-01 -6.438728742545257e-01 1.05693e-13 5.82512e-12 ----------------------------------------------------------------------------------------------------- 9 Cd 1 4.742507428452112e-01 4.742507428457764e-01 5.65159e-13 3.74856e-12 2 -3.950158765978786e-01 -3.950158765980629e-01 1.84353e-13 2.13530e-11 3 5.196168052393713e-01 5.196168052387028e-01 6.68465e-13 1.67211e-12 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -4.408354766781239e-01 -4.408354766779703e-01 1.53655e-13 6.70725e-12 2 1.042734488219266e-01 1.042734488220785e-01 1.51906e-13 2.21384e-12 3 -2.282072024701748e-01 -2.282072024709655e-01 7.90701e-13 2.57433e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -1.397415025470768e+00 -1.397415025473575e+00 2.80775e-12 2.46514e-11 2 -9.366970473743087e-01 -9.366970473740596e-01 2.49134e-13 1.38148e-11 3 -6.103585856153556e-01 -6.103585856173205e-01 1.96487e-12 1.14095e-11 ----------------------------------------------------------------------------------------------------- 12 Cd 1 1.693299975690337e-01 1.693299975687109e-01 3.22825e-13 5.23537e-12 2 -3.428014829108167e-01 -3.428014829114445e-01 6.27776e-13 1.84586e-12 3 8.742683919890384e-02 8.742683919936826e-02 4.64420e-13 7.61320e-12 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -3.668562762731705e-01 -3.668562762735347e-01 3.64153e-13 6.96410e-12 2 -8.788581996361333e-01 -8.788581996367837e-01 6.50369e-13 1.47511e-11 3 -1.401951892554774e+00 -1.401951892555533e+00 7.58726e-13 1.53610e-12 ----------------------------------------------------------------------------------------------------- 14 Cd 1 2.042072034823700e-01 2.042072034842098e-01 1.83986e-12 1.62254e-12 2 1.461696429086727e-01 1.461696429096430e-01 9.70279e-13 6.73517e-13 3 -1.541205965105479e-01 -1.541205965106541e-01 1.06165e-13 1.06065e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 1.393373875021889e+00 1.393373875021923e+00 3.35287e-14 1.39269e-11 2 -1.869528032710595e-01 -1.869528032700035e-01 1.05599e-12 4.11238e-12 3 4.129049253797918e-01 4.129049253766558e-01 3.13599e-12 1.74917e-11 ----------------------------------------------------------------------------------------------------- 16 Cd 1 8.560901176006763e-02 8.560901175974667e-02 3.20965e-13 7.82084e-11 * 2 1.729908305251747e+00 1.729908305252064e+00 3.16414e-13 7.76845e-12 3 2.931699314036106e-01 2.931699314035494e-01 6.11733e-14 1.36171e-11 ----------------------------------------------------------------------------------------------------- 17 Cd 1 2.762625888912417e-01 2.762625888885574e-01 2.68430e-12 6.74699e-12 2 3.551101600536279e-01 3.551101600535209e-01 1.07081e-13 3.96999e-12 3 -2.894907635208471e-01 -2.894907635198107e-01 1.03634e-12 1.29152e-12 ----------------------------------------------------------------------------------------------------- 18 Cd 1 1.552284383610599e-01 1.552284383611073e-01 4.73788e-14 4.31485e-12 2 -2.681121337823707e-01 -2.681121337802447e-01 2.12602e-12 7.01106e-12 3 3.001897479016506e-01 3.001897479044043e-01 2.75374e-12 1.31632e-11 ----------------------------------------------------------------------------------------------------- 19 Cd 1 3.685977807043441e-01 3.685977807034054e-01 9.38694e-13 2.27884e-12 2 5.770634775534148e-01 5.770634775541105e-01 6.95666e-13 5.48106e-12 3 -3.841030102036502e-01 -3.841030102025051e-01 1.14514e-12 7.14456e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 4.601244714051821e-01 4.601244714051171e-01 6.50036e-14 8.58413e-12 2 5.005533843900867e-02 5.005533843869425e-02 3.14415e-13 1.05893e-11 3 -3.421241323930898e-01 -3.421241323934820e-01 3.92186e-13 1.91184e-11 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -8.334406942956458e-01 -8.334406942977951e-01 2.14928e-12 1.12815e-11 2 4.203590241183187e-02 4.203590241509323e-02 3.26136e-12 5.04560e-12 3 9.872012271206191e-01 9.872012271193851e-01 1.23401e-12 6.37268e-13 ----------------------------------------------------------------------------------------------------- 22 Cd 1 5.025816562055475e-01 5.025816562056101e-01 6.26166e-14 2.84689e-11 2 5.911846923748517e-01 5.911846923737264e-01 1.12532e-12 3.45846e-12 3 1.022777398712522e+00 1.022777398712840e+00 3.18190e-13 5.23670e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -6.043515328415098e-01 -6.043515328411044e-01 4.05342e-13 3.02647e-12 2 5.112316292806266e-01 5.112316292805089e-01 1.17684e-13 2.46103e-12 3 -6.471868693619115e-01 -6.471868693634667e-01 1.55520e-12 2.46103e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 -8.321956462733840e-02 -8.321956462680281e-02 5.35585e-13 1.61994e-11 2 -6.811422171167925e-02 -6.811422171159121e-02 8.80407e-14 9.61646e-12 3 -8.160744335205541e-01 -8.160744335205380e-01 1.60982e-14 2.34898e-11 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -5.545236231621989e-01 -5.545236231624742e-01 2.75224e-13 5.84599e-12 2 -4.999749231340879e-01 -4.999749231366325e-01 2.54463e-12 3.70959e-12 3 -6.734661452025816e-01 -6.734661452012026e-01 1.37901e-12 1.92439e-11 ----------------------------------------------------------------------------------------------------- 26 Cd 1 2.714488114029854e-01 2.714488114054743e-01 2.48890e-12 4.23173e-12 2 1.310132987165254e+00 1.310132987163452e+00 1.80189e-12 5.69544e-13 3 -4.035070017759930e-01 -4.035070017762725e-01 2.79499e-13 1.16989e-11 ----------------------------------------------------------------------------------------------------- 27 Cd 1 7.123916884960867e-01 7.123916884949654e-01 1.12133e-12 9.34142e-13 2 -1.255969638321243e+00 -1.255969638320024e+00 1.21858e-12 1.90612e-11 3 7.714840933794112e-01 7.714840933792927e-01 1.18461e-13 4.32177e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -6.881041469232678e-01 -6.881041469233669e-01 9.90319e-14 2.46492e-12 2 4.203637825391924e-01 4.203637825392639e-01 7.15539e-14 1.34870e-12 3 3.578182766419356e-01 3.578182766426585e-01 7.22922e-13 4.57451e-12 ----------------------------------------------------------------------------------------------------- 29 Cd 1 1.195966169547665e-01 1.195966169551013e-01 3.34829e-13 4.07531e-11 * 2 -1.055423318500343e+00 -1.055423318503038e+00 2.69540e-12 5.22338e-12 3 1.127608879698037e+00 1.127608879701228e+00 3.19145e-12 7.60614e-12 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -4.811337930952210e-02 -4.811337931021609e-02 6.93993e-13 2.77813e-12 2 -1.015688277517618e-01 -1.015688277516018e-01 1.60011e-13 1.78809e-11 3 1.617396307134977e-03 1.617396306158726e-03 9.76251e-13 1.11880e-11 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -3.314485189133624e-01 -3.314485189150714e-01 1.70908e-12 6.46777e-12 2 -2.900638441824283e-01 -2.900638441806662e-01 1.76203e-12 2.09710e-12 3 -1.110951107478329e-01 -1.110951107476273e-01 2.05599e-13 4.41515e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 2.469864404971872e-01 2.469864404959032e-01 1.28400e-12 1.09089e-11 2 -3.244600816579180e-02 -3.244600816578388e-02 7.91728e-15 7.17258e-12 3 1.126074332089846e-01 1.126074332099548e-01 9.70252e-13 3.41255e-12 ----------------------------------------------------------------------------------------------------- * 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 = ----------------------- = 6.03594e-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 = Te | a0 = 4.9891815185546875 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 2.252775539507962e-01 2.252775539514648e-01 6.68521e-13 1.75754e-12 2 1.801453531923997e-01 1.801453531921826e-01 2.17049e-13 1.54540e-12 3 3.130708039854894e-01 3.130708039852487e-01 2.40752e-13 3.36142e-12 ----------------------------------------------------------------------------------------------------- 2 Te 1 6.402408954074501e-01 6.402408954071730e-01 2.77112e-13 1.21443e-11 2 2.725569939817966e-01 2.725569939831162e-01 1.31961e-12 3.40716e-12 3 -5.590945327549603e-01 -5.590945327550250e-01 6.46150e-14 5.84055e-12 ----------------------------------------------------------------------------------------------------- 3 Te 1 6.199387712901552e-01 6.199387712922523e-01 2.09710e-12 2.78128e-11 2 9.691560380075290e-02 9.691560379968654e-02 1.06636e-12 6.20926e-12 3 9.472568806196624e-01 9.472568806204416e-01 7.79155e-13 5.58753e-12 ----------------------------------------------------------------------------------------------------- 4 Te 1 -3.932877928495685e-03 -3.932877928386413e-03 1.09272e-13 8.46905e-12 2 4.145144965539286e-01 4.145144965537624e-01 1.66200e-13 4.45921e-12 3 9.403715491899828e-01 9.403715491876725e-01 2.31026e-12 1.04612e-11 ----------------------------------------------------------------------------------------------------- 5 Te 1 2.947374474334536e-01 2.947374474337492e-01 2.95541e-13 2.30072e-12 2 1.605927182970725e+00 1.605927182970195e+00 5.30020e-13 6.20415e-12 3 1.695749697295046e+00 1.695749697294930e+00 1.16129e-13 6.51057e-12 ----------------------------------------------------------------------------------------------------- 6 Te 1 -1.606375110466198e+00 -1.606375110464855e+00 1.34293e-12 3.54849e-12 2 3.810293901214754e-02 3.810293901338242e-02 1.23488e-12 4.66427e-12 3 1.341287215566204e+00 1.341287215567324e+00 1.12022e-12 1.80078e-12 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.652517751668124e+00 -1.652517751670444e+00 2.32014e-12 9.80349e-12 2 1.305894917196417e+00 1.305894917194867e+00 1.54943e-12 1.68505e-11 3 -2.520492360186920e-02 -2.520492359777715e-02 4.09205e-12 2.45568e-11 ----------------------------------------------------------------------------------------------------- 8 Te 1 1.111577959280321e+00 1.111577959282190e+00 1.86917e-12 2.46247e-13 2 -1.243370645804402e+00 -1.243370645805945e+00 1.54277e-12 2.16938e-11 3 -1.528919666970271e-02 -1.528919667106348e-02 1.36077e-12 2.30830e-12 ----------------------------------------------------------------------------------------------------- 9 Te 1 1.129843711281257e+00 1.129843711279781e+00 1.47549e-12 4.57523e-12 2 4.640411938353859e-01 4.640411938353387e-01 4.72400e-14 3.60578e-12 3 1.159373239001259e+00 1.159373239002479e+00 1.22080e-12 1.03186e-11 ----------------------------------------------------------------------------------------------------- 10 Te 1 -7.140778874942306e-01 -7.140778874944486e-01 2.17937e-13 3.33533e-12 2 -6.881732506347868e-01 -6.881732506369534e-01 2.16660e-12 1.31484e-12 3 2.923385048802374e-01 2.923385048787497e-01 1.48770e-12 6.61898e-11 * ----------------------------------------------------------------------------------------------------- 11 Te 1 -2.045083357155272e+00 -2.045083357157401e+00 2.12896e-12 3.92739e-11 2 -1.170395324754271e+00 -1.170395324747554e+00 6.71707e-12 6.14109e-12 3 -2.081014490118404e-02 -2.081014491130966e-02 1.01256e-11 1.54822e-10 * ----------------------------------------------------------------------------------------------------- 12 Te 1 5.956964741751927e-01 5.956964741761482e-01 9.55569e-13 3.27474e-11 2 -7.418857604006919e-01 -7.418857604024325e-01 1.74061e-12 4.95726e-12 3 -4.951561228709978e-01 -4.951561228691956e-01 1.80223e-12 3.13076e-11 ----------------------------------------------------------------------------------------------------- 13 Te 1 1.001767082490708e+00 1.001767082491632e+00 9.23261e-13 6.09712e-12 2 -3.933361945413466e-01 -3.933361945425501e-01 1.20359e-12 1.80553e-11 3 -6.176134997335919e-01 -6.176134997329888e-01 6.03073e-13 1.86218e-11 ----------------------------------------------------------------------------------------------------- 14 Te 1 -4.782302576335293e-01 -4.782302576336896e-01 1.60372e-13 5.35927e-12 2 -6.900799372702847e-01 -6.900799372720364e-01 1.75171e-12 6.63058e-12 3 8.964781516864513e-01 8.964781516864445e-01 6.77236e-15 3.91945e-11 ----------------------------------------------------------------------------------------------------- 15 Te 1 -8.310016622600847e-01 -8.310016622563161e-01 3.76854e-12 5.55200e-12 2 -3.254330967740994e-01 -3.254330967743210e-01 2.21601e-13 7.51671e-12 3 -2.442119161941609e-01 -2.442119161934539e-01 7.06962e-13 1.82918e-12 ----------------------------------------------------------------------------------------------------- 16 Te 1 1.507775184902601e+00 1.507775184906503e+00 3.90177e-12 6.28164e-12 2 1.033161768607229e+00 1.033161768605454e+00 1.77547e-12 1.65821e-11 3 -4.102560814656495e-01 -4.102560814669727e-01 1.32327e-12 1.23806e-11 ----------------------------------------------------------------------------------------------------- 17 Te 1 1.535477797263840e+00 1.535477797264183e+00 3.43281e-13 1.45570e-11 2 1.375297225410682e+00 1.375297225412240e+00 1.55764e-12 7.86082e-12 3 4.055038926453020e-02 4.055038926321031e-02 1.31988e-12 4.24876e-12 ----------------------------------------------------------------------------------------------------- 18 Te 1 -1.979273325529151e+00 -1.979273325531175e+00 2.02416e-12 2.38853e-12 2 -3.194961529552827e-01 -3.194961529556327e-01 3.49942e-13 2.06221e-11 3 -2.292222959475371e+00 -2.292222959480026e+00 4.65494e-12 6.47837e-12 ----------------------------------------------------------------------------------------------------- 19 Te 1 -9.523377794528410e-01 -9.523377794521874e-01 6.53588e-13 1.64405e-11 2 1.681172005256326e-01 1.681172005252155e-01 4.17111e-13 4.45774e-12 3 -4.822479667754769e-01 -4.822479667772514e-01 1.77447e-12 1.60423e-11 ----------------------------------------------------------------------------------------------------- 20 Te 1 6.262409476367814e-01 6.262409476361089e-01 6.72462e-13 3.49176e-12 2 -8.453328310767836e-01 -8.453328310772447e-01 4.61076e-13 1.21531e-10 * 3 -9.057564127734381e-01 -9.057564127712175e-01 2.22056e-12 3.22931e-12 ----------------------------------------------------------------------------------------------------- 21 Te 1 9.520716770235093e-01 9.520716770238536e-01 3.44391e-13 8.75666e-12 2 -4.964375200416141e-01 -4.964375200440085e-01 2.39442e-12 1.27842e-11 3 -1.086578374024878e+00 -1.086578374021844e+00 3.03424e-12 1.13871e-11 ----------------------------------------------------------------------------------------------------- 22 Te 1 -5.655109382072159e-01 -5.655109382026040e-01 4.61187e-12 2.28186e-11 2 -2.744744144808154e-01 -2.744744144832148e-01 2.39941e-12 4.60726e-12 3 -5.966505996718486e-01 -5.966505996722857e-01 4.37095e-13 1.73661e-11 ----------------------------------------------------------------------------------------------------- 23 Te 1 -6.371402936436863e-01 -6.371402936442866e-01 6.00298e-13 5.16343e-12 2 7.558840464407567e-01 7.558840464427129e-01 1.95621e-12 3.23671e-11 3 -7.421764558196865e-01 -7.421764558197198e-01 3.33067e-14 1.79218e-11 ----------------------------------------------------------------------------------------------------- 24 Te 1 1.370740323394407e+00 1.370740323391573e+00 2.83396e-12 7.06635e-12 2 -3.167123942807717e-01 -3.167123942781945e-01 2.57722e-12 1.58504e-11 3 1.710755153934163e+00 1.710755153934160e+00 3.10862e-15 4.24261e-12 ----------------------------------------------------------------------------------------------------- 25 Te 1 -6.449198428998348e-01 -6.449198428982988e-01 1.53599e-12 7.55784e-12 2 -1.022274396046188e+00 -1.022274396046981e+00 7.93587e-13 6.59472e-12 3 -1.286666347959046e+00 -1.286666347960781e+00 1.73506e-12 9.89719e-12 ----------------------------------------------------------------------------------------------------- 26 Te 1 4.697452637084984e-02 4.697452637174766e-02 8.97823e-13 3.32863e-11 2 1.001391525488036e+00 1.001391525486107e+00 1.92957e-12 3.85736e-12 3 5.564582425762172e-01 5.564582425813127e-01 5.09548e-12 5.56502e-11 * ----------------------------------------------------------------------------------------------------- 27 Te 1 6.072164040180954e-01 6.072164040152261e-01 2.86926e-12 1.64528e-11 2 6.171052592233729e-01 6.171052592207399e-01 2.63300e-12 6.89415e-12 3 1.180999266699313e+00 1.180999266701908e+00 2.59459e-12 8.68927e-12 ----------------------------------------------------------------------------------------------------- 28 Te 1 -2.472017093958795e-01 -2.472017093965460e-01 6.66578e-13 3.42240e-12 2 5.802543794448748e-01 5.802543794444825e-01 3.92242e-13 2.96807e-12 3 4.682232977792150e-01 4.682232977793293e-01 1.14242e-13 1.08434e-11 ----------------------------------------------------------------------------------------------------- 29 Te 1 1.392975664129512e+00 1.392975664130952e+00 1.43974e-12 1.99631e-11 2 1.174033756498456e-01 1.174033756499666e-01 1.20945e-13 4.07881e-11 3 -2.415764060665703e-01 -2.415764060725608e-01 5.99051e-12 1.58133e-11 ----------------------------------------------------------------------------------------------------- 30 Te 1 -1.095073029114303e+00 -1.095073029114475e+00 1.71418e-13 1.64215e-11 2 -9.979804505179652e-01 -9.979804505171068e-01 8.58424e-13 6.99443e-11 * 3 2.938660706988346e-01 2.938660706976465e-01 1.18811e-12 4.61692e-12 ----------------------------------------------------------------------------------------------------- 31 Te 1 -2.291442321218050e-01 -2.291442321201762e-01 1.62884e-12 9.17105e-12 2 3.692487970719042e-01 3.692487970776801e-01 5.77594e-12 1.01869e-11 3 -7.100507661341054e-01 -7.100507661342272e-01 1.21791e-13 1.85519e-11 ----------------------------------------------------------------------------------------------------- 32 Te 1 2.326763492172212e-02 2.326763491895175e-02 2.77037e-12 7.79858e-12 2 -8.705798888265827e-01 -8.705798888294154e-01 2.83273e-12 8.35776e-12 3 -1.105215756284068e+00 -1.105215756284328e+00 2.59570e-13 1.89266e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 7, direction = 3: |F_model - F_numer| error = ----------------------- = 1.62351e-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 = Cd Te | a0 = 5.047570939325124 | (Configuration in file "config-CdTe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 3.766722579913426e-01 3.766722579919687e-01 6.26110e-13 1.16007e-12 2 5.553042396171002e-01 5.553042396166256e-01 4.74620e-13 3.33633e-12 3 3.466366039742127e-01 3.466366039743278e-01 1.15130e-13 3.21576e-13 ----------------------------------------------------------------------------------------------------- 2 Te 1 -4.586409958461555e-01 -4.586409958470710e-01 9.15434e-13 1.82206e-11 2 4.668897642867674e-01 4.668897642856897e-01 1.07764e-12 2.58210e-12 3 9.156291079611036e-02 9.156291079685826e-02 7.47902e-13 2.63058e-12 ----------------------------------------------------------------------------------------------------- 3 Cd 1 1.779171987087760e-01 1.779171987091704e-01 3.94490e-13 1.50668e-11 2 1.630445234992291e-02 1.630445234889319e-02 1.02972e-12 5.17026e-12 3 4.406446530867074e-01 4.406446530879429e-01 1.23557e-12 1.33376e-11 ----------------------------------------------------------------------------------------------------- 4 Cd 1 9.276351448282984e-02 9.276351448303891e-02 2.09069e-13 1.17455e-11 2 4.511153922270654e-01 4.511153922282723e-01 1.20692e-12 3.51841e-12 3 -3.501138382040506e-01 -3.501138382037458e-01 3.04812e-13 6.47216e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 6.830670776548685e-01 6.830670776538947e-01 9.73777e-13 1.77258e-12 2 6.023216591033893e-01 6.023216591035456e-01 1.56319e-13 6.16518e-12 3 7.810133255194828e-01 7.810133255199904e-01 5.07594e-13 2.14040e-12 ----------------------------------------------------------------------------------------------------- 6 Cd 1 -3.676443578485704e-01 -3.676443578487743e-01 2.03948e-13 2.54302e-12 2 -1.481665778373318e-01 -1.481665778371556e-01 1.76276e-13 6.72831e-12 3 1.500473892275210e-01 1.500473892232611e-01 4.25995e-12 3.26439e-12 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.549374325459585e+00 -1.549374325459095e+00 4.90052e-13 2.64322e-12 2 1.152395822705503e+00 1.152395822705158e+00 3.45057e-13 5.30354e-12 3 1.571073102577166e-01 1.571073102589646e-01 1.24800e-12 2.85313e-12 ----------------------------------------------------------------------------------------------------- 8 Te 1 2.872687275837543e-01 2.872687275838428e-01 8.85403e-14 9.91479e-12 2 -5.535424119360282e-01 -5.535424119364625e-01 4.34319e-13 1.81585e-11 3 1.300165087527581e+00 1.300165087529183e+00 1.60139e-12 3.43592e-12 ----------------------------------------------------------------------------------------------------- 9 Te 1 1.013451387504068e+00 1.013451387504111e+00 4.24105e-14 6.72173e-12 2 1.315247676017263e-01 1.315247676019907e-01 2.64427e-13 2.25370e-12 3 1.181630458863616e+00 1.181630458863427e+00 1.88516e-13 1.63540e-11 ----------------------------------------------------------------------------------------------------- 10 Te 1 -7.043170680839309e-02 -7.043170680971769e-02 1.32461e-12 8.09094e-12 2 -1.253101701397775e+00 -1.253101701398034e+00 2.58904e-13 3.18900e-12 3 1.219695276903856e+00 1.219695276904897e+00 1.04117e-12 2.68585e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -1.747931692319765e-01 -1.747931692313767e-01 5.99798e-13 5.94730e-12 2 -6.476612994547855e-01 -6.476612994589038e-01 4.11837e-12 6.41953e-12 3 -1.628860182129977e+00 -1.628860182132160e+00 2.18314e-12 2.63030e-11 ----------------------------------------------------------------------------------------------------- 12 Te 1 9.274616662232774e-01 9.274616662240703e-01 7.92921e-13 2.77334e-12 2 -8.541447377793153e-01 -8.541447377800514e-01 7.36078e-13 1.87028e-12 3 -4.062952253103222e-01 -4.062952253111611e-01 8.38885e-13 1.06677e-11 ----------------------------------------------------------------------------------------------------- 13 Te 1 -2.505426013896659e-01 -2.505426013903015e-01 6.35547e-13 7.87070e-12 2 9.302002764665169e-01 9.302002764666080e-01 9.10383e-14 5.20073e-12 3 4.955438359030174e-01 4.955438359028612e-01 1.56208e-13 2.05138e-11 ----------------------------------------------------------------------------------------------------- 14 Te 1 -7.489726347815132e-01 -7.489726347817447e-01 2.31482e-13 1.78346e-11 2 -8.719204003198621e-01 -8.719204003200020e-01 1.39888e-13 6.49913e-12 3 8.470009232128897e-01 8.470009232124994e-01 3.90243e-13 7.88181e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 -7.429794522753415e-01 -7.429794522752349e-01 1.06581e-13 3.70382e-12 2 6.918668435202742e-01 6.918668435167371e-01 3.53706e-12 3.73857e-11 3 3.815634556842413e-01 3.815634556849252e-01 6.83897e-13 2.39864e-13 ----------------------------------------------------------------------------------------------------- 16 Cd 1 8.683850169535556e-01 8.683850169538027e-01 2.47025e-13 9.92251e-12 2 -1.816309533247615e-01 -1.816309533243342e-01 4.27353e-13 7.50702e-12 3 -1.051577186690316e+00 -1.051577186691179e+00 8.62865e-13 6.56453e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 7.764239956401581e-01 7.764239956402605e-01 1.02474e-13 1.32885e-11 2 4.469987937320173e-01 4.469987937317538e-01 2.63511e-13 3.81756e-12 3 1.905227356703792e-01 1.905227356702082e-01 1.70974e-13 2.33397e-11 ----------------------------------------------------------------------------------------------------- 18 Cd 1 -2.121402223275740e-01 -2.121402223231292e-01 4.44486e-12 1.34231e-11 2 -1.300769659762453e+00 -1.300769659761577e+00 8.75966e-13 2.92966e-12 3 -3.995566408947281e-01 -3.995566408956137e-01 8.85514e-13 1.46794e-11 ----------------------------------------------------------------------------------------------------- 19 Te 1 4.782519139809083e-02 4.782519139922919e-02 1.13836e-12 6.86055e-12 2 1.228625699090113e+00 1.228625699090329e+00 2.16938e-13 3.79874e-12 3 -1.112692211729347e+00 -1.112692211728890e+00 4.57190e-13 4.30966e-12 ----------------------------------------------------------------------------------------------------- 20 Te 1 1.122841747987248e+00 1.122841747988451e+00 1.20370e-12 2.72316e-12 2 2.740515108691235e-01 2.740515108728074e-01 3.68389e-12 2.72621e-11 3 -8.344730033993475e-01 -8.344730033991627e-01 1.84741e-13 1.21714e-12 ----------------------------------------------------------------------------------------------------- 21 Cd 1 2.063511782266204e-01 2.063511782257866e-01 8.33750e-13 9.29845e-12 2 3.129390158940824e-01 3.129390158941526e-01 7.02216e-14 1.72418e-12 3 -2.536095177233723e-01 -2.536095177230001e-01 3.72147e-13 5.54912e-12 ----------------------------------------------------------------------------------------------------- 22 Cd 1 -8.113480913283529e-01 -8.113480913298258e-01 1.47282e-12 1.25790e-11 2 4.260352782485708e-01 4.260352782488259e-01 2.55074e-13 1.50435e-11 3 2.865326681416522e-04 2.865326674346642e-04 7.06988e-13 5.28617e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -4.226451445968798e-01 -4.226451445947617e-01 2.11814e-12 3.24824e-12 2 3.511244412514116e-01 3.511244412510952e-01 3.16358e-13 1.63390e-11 3 -4.041296041798857e-01 -4.041296041802248e-01 3.39062e-13 3.58686e-11 ----------------------------------------------------------------------------------------------------- 24 Cd 1 2.914191755541071e-01 2.914191755498443e-01 4.26287e-12 9.18737e-12 2 2.810551503486456e-01 2.810551503396941e-01 8.95145e-12 9.78606e-12 3 -2.484238733763999e-01 -2.484238733757271e-01 6.72740e-13 1.53776e-11 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -7.476694341556809e-01 -7.476694341558706e-01 1.89737e-13 1.22562e-11 2 -1.425931510189371e-01 -1.425931510186355e-01 3.01648e-13 1.12644e-11 3 3.530359305393712e-01 3.530359305384552e-01 9.15934e-13 1.56513e-11 ----------------------------------------------------------------------------------------------------- 26 Cd 1 -2.953502301783876e-01 -2.953502301760783e-01 2.30926e-12 8.99947e-12 2 7.772709351335806e-01 7.772709351307613e-01 2.81930e-12 9.33553e-12 3 7.158054596925851e-01 7.158054596932667e-01 6.81566e-13 3.06233e-12 ----------------------------------------------------------------------------------------------------- 27 Te 1 -1.144657485458202e-01 -1.144657485449611e-01 8.59077e-13 1.24240e-11 2 4.065822638866611e-01 4.065822638878550e-01 1.19382e-12 6.89843e-12 3 5.975083748495323e-01 5.975083748496690e-01 1.36668e-13 8.12050e-12 ----------------------------------------------------------------------------------------------------- 28 Te 1 6.233460799393336e-01 6.233460799394999e-01 1.66311e-13 5.45330e-12 2 -7.619536661224116e-01 -7.619536661226097e-01 1.98175e-13 9.62597e-12 3 -7.656223052336952e-01 -7.656223052351490e-01 1.45373e-12 8.37386e-12 ----------------------------------------------------------------------------------------------------- 29 Te 1 1.396435598528763e+00 1.396435598532840e+00 4.07696e-12 1.02902e-11 2 -5.337500402949865e-01 -5.337500402973296e-01 2.34313e-12 1.51790e-11 3 3.978080101239383e-01 3.978080101257001e-01 1.76176e-12 5.14233e-12 ----------------------------------------------------------------------------------------------------- 30 Te 1 -7.769285750333540e-01 -7.769285750329141e-01 4.39870e-13 5.26768e-12 2 -1.126138167278308e+00 -1.126138167279639e+00 1.33116e-12 6.35003e-12 3 2.143186062294598e-01 2.143186062301474e-01 6.87561e-13 8.75972e-12 ----------------------------------------------------------------------------------------------------- 31 Te 1 -1.460360657489152e+00 -1.460360657489838e+00 6.85452e-13 8.99227e-11 * 2 3.081340965317911e-03 3.081340964220268e-03 1.09764e-12 1.02106e-11 3 -1.404962878070091e+00 -1.404962878071232e+00 1.14064e-12 6.65978e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 3.126575329196102e-01 3.126575329203840e-01 7.73770e-13 2.82480e-12 2 -1.130314880770830e+00 -1.130314880770424e+00 4.06120e-13 2.65099e-12 3 -1.001580413788828e+00 -1.001580413788334e+00 4.93827e-13 1.21827e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 22, direction = 3: |F_model - F_numer| error = ----------------------- = 2.46739e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.46739e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.46739e-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.