!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 5.492533580467012e-01 5.492533580479242e-01 1.22302e-12 2.75424e-12 2 4.293017520907427e-01 4.293017520909036e-01 1.60871e-13 1.41515e-12 3 3.922710583036785e-01 3.922710583036417e-01 3.68039e-14 2.26519e-12 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -2.124564494438074e-01 -2.124564494431131e-01 6.94222e-13 1.02088e-12 2 6.668679099289858e-02 6.668679099296268e-02 6.41015e-14 1.69295e-12 3 7.554266550049004e-01 7.554266550051821e-01 2.81775e-13 1.43274e-12 ----------------------------------------------------------------------------------------------------- 3 Cd 1 7.736375342088826e-02 7.736375342268942e-02 1.80116e-12 3.86431e-12 2 4.214590979633598e-01 4.214590979638791e-01 5.19307e-13 1.00727e-11 3 -2.352838665810786e-01 -2.352838665808615e-01 2.17104e-13 7.49772e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 5.969242620629025e-01 5.969242620630072e-01 1.04694e-13 1.04505e-12 2 1.035544982867631e-01 1.035544982878859e-01 1.12278e-12 3.89126e-12 3 -3.799359506932228e-02 -3.799359506928941e-02 3.28626e-14 2.92062e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 -2.167452964700689e-01 -2.167452964698974e-01 1.71446e-13 3.99680e-12 2 4.717090404336270e-01 4.717090404346097e-01 9.82658e-13 6.50702e-13 3 3.084558283569104e-01 3.084558283570939e-01 1.83520e-13 2.78738e-12 ----------------------------------------------------------------------------------------------------- 6 Cd 1 -3.849872285555015e-01 -3.849872285545914e-01 9.10050e-13 1.05703e-11 2 -1.254266812634248e-01 -1.254266812649212e-01 1.49641e-12 3.27677e-12 3 2.331138654599503e-01 2.331138654589804e-01 9.69863e-13 9.72444e-13 ----------------------------------------------------------------------------------------------------- 7 Cd 1 3.449429394100431e-01 3.449429394102519e-01 2.08833e-13 4.56524e-13 2 -6.316205498564355e-01 -6.316205498563188e-01 1.16684e-13 9.60232e-13 3 -7.048542815352805e-01 -7.048542815343357e-01 9.44800e-13 2.13052e-12 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -8.459764235732209e-01 -8.459764235710820e-01 2.13884e-12 1.63458e-11 2 -2.611949901077830e-01 -2.611949901065252e-01 1.25783e-12 3.77232e-12 3 -6.438728742544205e-01 -6.438728742550587e-01 6.38156e-13 4.03533e-12 ----------------------------------------------------------------------------------------------------- 9 Cd 1 4.742507428452113e-01 4.742507428451043e-01 1.07025e-13 2.57955e-12 2 -3.950158765978785e-01 -3.950158765978308e-01 4.76286e-14 1.44179e-12 3 5.196168052393713e-01 5.196168052398409e-01 4.69624e-13 4.59688e-12 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -4.408354766781242e-01 -4.408354766775983e-01 5.25913e-13 7.16799e-12 2 1.042734488219270e-01 1.042734488222802e-01 3.53176e-13 1.65154e-12 3 -2.282072024701748e-01 -2.282072024690519e-01 1.12291e-12 2.38498e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -1.397415025470768e+00 -1.397415025472536e+00 1.76770e-12 1.70981e-11 2 -9.366970473743087e-01 -9.366970473748755e-01 5.66769e-13 9.27247e-12 3 -6.103585856153559e-01 -6.103585856161724e-01 8.16458e-13 2.00706e-11 ----------------------------------------------------------------------------------------------------- 12 Cd 1 1.693299975690335e-01 1.693299975687981e-01 2.35340e-13 2.23294e-11 2 -3.428014829108166e-01 -3.428014829109626e-01 1.46050e-13 3.63851e-11 3 8.742683919890354e-02 8.742683919605154e-02 2.85200e-12 2.18510e-12 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -3.668562762731701e-01 -3.668562762733230e-01 1.52822e-13 6.56197e-12 2 -8.788581996361331e-01 -8.788581996356414e-01 4.91718e-13 2.65609e-11 3 -1.401951892554774e+00 -1.401951892555538e+00 7.63389e-13 1.48681e-12 ----------------------------------------------------------------------------------------------------- 14 Cd 1 2.042072034823696e-01 2.042072034820333e-01 3.36370e-13 2.18681e-12 2 1.461696429086725e-01 1.461696429077977e-01 8.74856e-13 9.06913e-13 3 -1.541205965105482e-01 -1.541205965095770e-01 9.71195e-13 2.49523e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 1.393373875021889e+00 1.393373875020846e+00 1.04339e-12 1.12188e-11 2 -1.869528032710602e-01 -1.869528032700035e-01 1.05671e-12 4.11238e-12 3 4.129049253797911e-01 4.129049253792154e-01 5.75706e-13 1.36702e-11 ----------------------------------------------------------------------------------------------------- 16 Cd 1 8.560901176006791e-02 8.560901176146785e-02 1.39994e-12 7.31028e-12 2 1.729908305251748e+00 1.729908305252105e+00 3.56826e-13 5.67901e-12 3 2.931699314036108e-01 2.931699314045471e-01 9.36307e-13 3.78303e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 2.762625888912417e-01 2.762625888904707e-01 7.70994e-13 2.26225e-11 2 3.551101600536282e-01 3.551101600535209e-01 1.07359e-13 3.96999e-12 3 -2.894907635208476e-01 -2.894907635223983e-01 1.55070e-12 6.92174e-12 ----------------------------------------------------------------------------------------------------- 18 Cd 1 1.552284383610603e-01 1.552284383611544e-01 9.41192e-14 8.67986e-12 2 -2.681121337823714e-01 -2.681121337799233e-01 2.44815e-12 1.67772e-11 3 3.001897479016515e-01 3.001897479011282e-01 5.23359e-13 1.47487e-11 ----------------------------------------------------------------------------------------------------- 19 Cd 1 3.685977807043446e-01 3.685977807034054e-01 9.39193e-13 2.27884e-12 2 5.770634775534149e-01 5.770634775541105e-01 6.95555e-13 5.48106e-12 3 -3.841030102036498e-01 -3.841030102025051e-01 1.14475e-12 7.14456e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 4.601244714051818e-01 4.601244714053843e-01 2.02505e-13 2.44077e-12 2 5.005533843900849e-02 5.005533843968156e-02 6.73073e-13 2.18345e-12 3 -3.421241323930898e-01 -3.421241323943141e-01 1.22424e-12 6.50818e-12 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -8.334406942956460e-01 -8.334406942972924e-01 1.64635e-12 1.24087e-11 2 4.203590241183130e-02 4.203590241023065e-02 1.60064e-12 4.16500e-12 3 9.872012271206193e-01 9.872012271192789e-01 1.34037e-12 2.60103e-12 ----------------------------------------------------------------------------------------------------- 22 Cd 1 5.025816562055481e-01 5.025816562036005e-01 1.94755e-12 1.32067e-11 2 5.911846923748520e-01 5.911846923720742e-01 2.77789e-12 6.69853e-12 3 1.022777398712523e+00 1.022777398711969e+00 5.54001e-13 3.35376e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -6.043515328415100e-01 -6.043515328414607e-01 4.92939e-14 1.56175e-12 2 5.112316292806266e-01 5.112316292804592e-01 1.67422e-13 4.09587e-10 * 3 -6.471868693619117e-01 -6.471868693603052e-01 1.60649e-12 2.86637e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 -8.321956462733850e-02 -8.321956462816084e-02 8.22342e-13 1.94590e-11 2 -6.811422171167854e-02 -6.811422171135106e-02 3.27474e-13 5.81193e-12 3 -8.160744335205536e-01 -8.160744335194097e-01 1.14397e-12 9.63539e-11 * ----------------------------------------------------------------------------------------------------- 25 Cd 1 -5.545236231621997e-01 -5.545236231634753e-01 1.27554e-12 1.01639e-11 2 -4.999749231340879e-01 -4.999749231333104e-01 7.77434e-13 1.46190e-11 3 -6.734661452025817e-01 -6.734661452015983e-01 9.83436e-13 1.18665e-11 ----------------------------------------------------------------------------------------------------- 26 Cd 1 2.714488114029861e-01 2.714488114004969e-01 2.48918e-12 3.90289e-11 2 1.310132987165253e+00 1.310132987166193e+00 9.39915e-13 3.24305e-11 3 -4.035070017759922e-01 -4.035070017749322e-01 1.05999e-12 2.90087e-11 ----------------------------------------------------------------------------------------------------- 27 Cd 1 7.123916884960876e-01 7.123916884965826e-01 4.95048e-13 9.61098e-12 2 -1.255969638321243e+00 -1.255969638322319e+00 1.07603e-12 5.17659e-11 * 3 7.714840933794116e-01 7.714840933793407e-01 7.09433e-14 5.85998e-11 * ----------------------------------------------------------------------------------------------------- 28 Cd 1 -6.881041469232677e-01 -6.881041469244653e-01 1.19760e-12 4.93172e-12 2 4.203637825391924e-01 4.203637825390105e-01 1.81855e-13 3.04943e-11 3 3.578182766419353e-01 3.578182766426367e-01 7.01383e-13 6.04566e-12 ----------------------------------------------------------------------------------------------------- 29 Cd 1 1.195966169547652e-01 1.195966169546085e-01 1.56736e-13 2.37239e-11 2 -1.055423318500343e+00 -1.055423318503070e+00 2.72693e-12 4.56635e-12 3 1.127608879698037e+00 1.127608879701610e+00 3.57248e-12 4.63074e-12 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -4.811337930952196e-02 -4.811337930983713e-02 3.15165e-13 5.28619e-13 2 -1.015688277517621e-01 -1.015688277516018e-01 1.60261e-13 1.78809e-11 3 1.617396307134950e-03 1.617396307237973e-03 1.03023e-13 5.78395e-12 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -3.314485189133619e-01 -3.314485189150714e-01 1.70952e-12 6.46777e-12 2 -2.900638441824282e-01 -2.900638441806662e-01 1.76198e-12 2.09710e-12 3 -1.110951107478328e-01 -1.110951107475325e-01 3.00343e-13 6.34187e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 2.469864404971867e-01 2.469864404977342e-01 5.47451e-13 2.74360e-11 2 -3.244600816579202e-02 -3.244600816542981e-02 3.62203e-13 4.81167e-12 3 1.126074332089844e-01 1.126074332087472e-01 2.37144e-13 6.27488e-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 = ----------------------- = 6.36970e-11 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 2.252775539507958e-01 2.252775539505427e-01 2.53048e-13 2.24795e-12 2 1.801453531923991e-01 1.801453531925882e-01 1.89071e-13 3.17429e-12 3 3.130708039854889e-01 3.130708039851905e-01 2.98372e-13 1.55825e-12 ----------------------------------------------------------------------------------------------------- 2 Te 1 6.402408954074507e-01 6.402408954064811e-01 9.69558e-13 3.10196e-12 2 2.725569939817983e-01 2.725569939824143e-01 6.16063e-13 9.04915e-12 3 -5.590945327549611e-01 -5.590945327561180e-01 1.15685e-12 1.39955e-12 ----------------------------------------------------------------------------------------------------- 3 Te 1 6.199387712901552e-01 6.199387712902142e-01 5.90639e-14 3.09885e-12 2 9.691560380075259e-02 9.691560380129478e-02 5.42191e-13 6.53178e-12 3 9.472568806196628e-01 9.472568806181143e-01 1.54854e-12 7.26175e-12 ----------------------------------------------------------------------------------------------------- 4 Te 1 -3.932877928495613e-03 -3.932877925313698e-03 3.18192e-12 3.11271e-12 2 4.145144965539290e-01 4.145144965538774e-01 5.15699e-14 3.67040e-12 3 9.403715491899834e-01 9.403715491905883e-01 6.04850e-13 1.51807e-11 ----------------------------------------------------------------------------------------------------- 5 Te 1 2.947374474334530e-01 2.947374474326003e-01 8.52651e-13 9.44578e-12 2 1.605927182970725e+00 1.605927182970512e+00 2.12719e-13 6.92424e-12 3 1.695749697295046e+00 1.695749697295009e+00 3.70814e-14 4.38827e-12 ----------------------------------------------------------------------------------------------------- 6 Te 1 -1.606375110466198e+00 -1.606375110467299e+00 1.10068e-12 9.41962e-11 * 2 3.810293901214837e-02 3.810293901299271e-02 8.44345e-13 4.83093e-12 3 1.341287215566204e+00 1.341287215565749e+00 4.54525e-13 7.36433e-12 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.652517751668124e+00 -1.652517751670982e+00 2.85749e-12 1.29072e-11 2 1.305894917196417e+00 1.305894917197269e+00 8.52207e-13 1.75797e-11 3 -2.520492360186848e-02 -2.520492360272920e-02 8.60721e-13 9.79369e-12 ----------------------------------------------------------------------------------------------------- 8 Te 1 1.111577959280321e+00 1.111577959278278e+00 2.04392e-12 2.57041e-11 2 -1.243370645804403e+00 -1.243370645805338e+00 9.34364e-13 2.60201e-11 3 -1.528919666970293e-02 -1.528919666681542e-02 2.88751e-12 3.43747e-12 ----------------------------------------------------------------------------------------------------- 9 Te 1 1.129843711281258e+00 1.129843711280437e+00 8.20899e-13 4.04610e-12 2 4.640411938353859e-01 4.640411938348374e-01 5.48561e-13 3.05994e-12 3 1.159373239001259e+00 1.159373239005801e+00 4.54126e-12 7.01683e-12 ----------------------------------------------------------------------------------------------------- 10 Te 1 -7.140778874942301e-01 -7.140778874937869e-01 4.43201e-13 3.15215e-12 2 -6.881732506347880e-01 -6.881732506360931e-01 1.30518e-12 3.91076e-12 3 2.923385048802380e-01 2.923385048803189e-01 8.08242e-14 3.21188e-12 ----------------------------------------------------------------------------------------------------- 11 Te 1 -2.045083357155274e+00 -2.045083357158360e+00 3.08642e-12 3.04659e-11 2 -1.170395324754272e+00 -1.170395324758064e+00 3.79163e-12 2.21949e-11 3 -2.081014490118645e-02 -2.081014489664915e-02 4.53730e-12 3.18565e-11 ----------------------------------------------------------------------------------------------------- 12 Te 1 5.956964741751928e-01 5.956964741747204e-01 4.72400e-13 1.48167e-11 2 -7.418857604006923e-01 -7.418857604022072e-01 1.51490e-12 1.13487e-11 3 -4.951561228709986e-01 -4.951561228682190e-01 2.77961e-12 1.05632e-11 ----------------------------------------------------------------------------------------------------- 13 Te 1 1.001767082490709e+00 1.001767082491634e+00 9.24594e-13 6.09779e-12 2 -3.933361945413458e-01 -3.933361945417328e-01 3.87024e-13 1.30035e-11 3 -6.176134997335919e-01 -6.176134997337223e-01 1.30340e-13 8.65297e-12 ----------------------------------------------------------------------------------------------------- 14 Te 1 -4.782302576335297e-01 -4.782302576355328e-01 2.00312e-12 1.72556e-12 2 -6.900799372702846e-01 -6.900799372720365e-01 1.75193e-12 6.63181e-12 3 8.964781516864514e-01 8.964781516864445e-01 6.88338e-15 3.91945e-11 ----------------------------------------------------------------------------------------------------- 15 Te 1 -8.310016622600865e-01 -8.310016622612036e-01 1.11711e-12 1.07832e-11 2 -3.254330967741001e-01 -3.254330967715293e-01 2.57078e-12 8.35904e-12 3 -2.442119161941619e-01 -2.442119161925981e-01 1.56375e-12 4.58328e-12 ----------------------------------------------------------------------------------------------------- 16 Te 1 1.507775184902601e+00 1.507775184898455e+00 4.14602e-12 1.12843e-11 2 1.033161768607230e+00 1.033161768608459e+00 1.22902e-12 1.56306e-11 3 -4.102560814656492e-01 -4.102560814681676e-01 2.51832e-12 1.23264e-10 * ----------------------------------------------------------------------------------------------------- 17 Te 1 1.535477797263840e+00 1.535477797262123e+00 1.71663e-12 1.74083e-12 2 1.375297225410683e+00 1.375297225408203e+00 2.47979e-12 1.01867e-11 3 4.055038926453029e-02 4.055038926525679e-02 7.26502e-13 9.58775e-10 * ----------------------------------------------------------------------------------------------------- 18 Te 1 -1.979273325529153e+00 -1.979273325531002e+00 1.84874e-12 2.30373e-11 2 -3.194961529552833e-01 -3.194961529549898e-01 2.93487e-13 1.50817e-11 3 -2.292222959475370e+00 -2.292222959478774e+00 3.40350e-12 1.43650e-11 ----------------------------------------------------------------------------------------------------- 19 Te 1 -9.523377794528405e-01 -9.523377794504948e-01 2.34568e-12 1.24565e-11 2 1.681172005256329e-01 1.681172005260386e-01 4.05675e-13 3.03813e-12 3 -4.822479667754772e-01 -4.822479667767865e-01 1.30929e-12 3.10068e-11 ----------------------------------------------------------------------------------------------------- 20 Te 1 6.262409476367797e-01 6.262409476387754e-01 1.99563e-12 2.75460e-11 2 -8.453328310767835e-01 -8.453328310781700e-01 1.38656e-12 1.57554e-11 3 -9.057564127734385e-01 -9.057564127693637e-01 4.07485e-12 1.08044e-11 ----------------------------------------------------------------------------------------------------- 21 Te 1 9.520716770235089e-01 9.520716770251813e-01 1.67233e-12 2.43211e-11 2 -4.964375200416150e-01 -4.964375200383317e-01 3.28321e-12 3.31511e-11 3 -1.086578374024877e+00 -1.086578374022951e+00 1.92557e-12 1.29154e-11 ----------------------------------------------------------------------------------------------------- 22 Te 1 -5.655109382072154e-01 -5.655109382031326e-01 4.08285e-12 2.41408e-11 2 -2.744744144808156e-01 -2.744744144842928e-01 3.47722e-12 4.98124e-12 3 -5.966505996718493e-01 -5.966505996731889e-01 1.33960e-12 1.84701e-11 ----------------------------------------------------------------------------------------------------- 23 Te 1 -6.371402936436865e-01 -6.371402936434216e-01 2.64899e-13 3.75566e-12 2 7.558840464407575e-01 7.558840464386094e-01 2.14806e-12 6.57507e-12 3 -7.421764558196869e-01 -7.421764558199980e-01 3.11084e-13 2.02564e-11 ----------------------------------------------------------------------------------------------------- 24 Te 1 1.370740323394409e+00 1.370740323393055e+00 1.35425e-12 9.01945e-12 2 -3.167123942807727e-01 -3.167123942798620e-01 9.10660e-13 2.91247e-11 3 1.710755153934163e+00 1.710755153934308e+00 1.44773e-13 2.19447e-12 ----------------------------------------------------------------------------------------------------- 25 Te 1 -6.449198428998338e-01 -6.449198428984588e-01 1.37501e-12 1.54587e-12 2 -1.022274396046187e+00 -1.022274396048392e+00 2.20424e-12 4.04210e-12 3 -1.286666347959045e+00 -1.286666347960520e+00 1.47504e-12 6.79612e-12 ----------------------------------------------------------------------------------------------------- 26 Te 1 4.697452637084933e-02 4.697452637171719e-02 8.67854e-13 3.12694e-11 2 1.001391525488034e+00 1.001391525487815e+00 2.19824e-13 4.19464e-12 3 5.564582425762181e-01 5.564582425813127e-01 5.09459e-12 5.56502e-11 ----------------------------------------------------------------------------------------------------- 27 Te 1 6.072164040180941e-01 6.072164040196526e-01 1.55853e-12 3.82051e-11 2 6.171052592233730e-01 6.171052592215127e-01 1.86029e-12 9.01512e-12 3 1.180999266699313e+00 1.180999266697336e+00 1.97686e-12 6.58118e-12 ----------------------------------------------------------------------------------------------------- 28 Te 1 -2.472017093958792e-01 -2.472017093965460e-01 6.66828e-13 3.42240e-12 2 5.802543794448747e-01 5.802543794444868e-01 3.87912e-13 2.97473e-12 3 4.682232977792147e-01 4.682232977793318e-01 1.17073e-13 1.08286e-11 ----------------------------------------------------------------------------------------------------- 29 Te 1 1.392975664129511e+00 1.392975664130799e+00 1.28808e-12 3.56979e-11 2 1.174033756498443e-01 1.174033756514705e-01 1.62621e-12 7.38412e-12 3 -2.415764060665728e-01 -2.415764060707284e-01 4.15556e-12 1.47050e-11 ----------------------------------------------------------------------------------------------------- 30 Te 1 -1.095073029114303e+00 -1.095073029114475e+00 1.71640e-13 1.64215e-11 2 -9.979804505179652e-01 -9.979804505171068e-01 8.58424e-13 6.99443e-11 * 3 2.938660706988340e-01 2.938660706976465e-01 1.18744e-12 4.61692e-12 ----------------------------------------------------------------------------------------------------- 31 Te 1 -2.291442321218047e-01 -2.291442321224220e-01 6.17312e-13 5.35344e-12 2 3.692487970719042e-01 3.692487970776801e-01 5.77594e-12 1.01869e-11 3 -7.100507661341050e-01 -7.100507661329891e-01 1.11589e-12 7.92388e-12 ----------------------------------------------------------------------------------------------------- 32 Te 1 2.326763492172244e-02 2.326763491895175e-02 2.77069e-12 7.79858e-12 2 -8.705798888265821e-01 -8.705798888294154e-01 2.83329e-12 8.35776e-12 3 -1.105215756284068e+00 -1.105215756283399e+00 6.68798e-13 1.76787e-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 = 4, direction = 1: |F_model - F_numer| error = ----------------------- = 8.09055e-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 3.766722579912261e-01 1.16518e-13 4.62130e-13 2 5.553042396171003e-01 5.553042396168285e-01 2.71783e-13 4.07685e-12 3 3.466366039742132e-01 3.466366039744060e-01 1.92846e-13 8.32445e-13 ----------------------------------------------------------------------------------------------------- 2 Te 1 -4.586409958461548e-01 -4.586409958483674e-01 2.21262e-12 7.19363e-12 2 4.668897642867674e-01 4.668897642888030e-01 2.03559e-12 5.22968e-10 * 3 9.156291079611041e-02 9.156291079497564e-02 1.13477e-12 1.38149e-11 ----------------------------------------------------------------------------------------------------- 3 Cd 1 1.779171987087760e-01 1.779171987082594e-01 5.16587e-13 6.95632e-12 2 1.630445234992297e-02 1.630445234889277e-02 1.03020e-12 3.41538e-12 3 4.406446530867067e-01 4.406446530879893e-01 1.28264e-12 2.49241e-11 ----------------------------------------------------------------------------------------------------- 4 Cd 1 9.276351448283003e-02 9.276351448398412e-02 1.15409e-12 8.12828e-12 2 4.511153922270648e-01 4.511153922294415e-01 2.37671e-12 1.02222e-11 3 -3.501138382040513e-01 -3.501138382053505e-01 1.29918e-12 3.52618e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 6.830670776548686e-01 6.830670776553047e-01 4.36096e-13 7.65599e-12 2 6.023216591033895e-01 6.023216591055212e-01 2.13163e-12 1.64655e-11 3 7.810133255194824e-01 7.810133255196909e-01 2.08500e-13 3.54938e-12 ----------------------------------------------------------------------------------------------------- 6 Cd 1 -3.676443578485704e-01 -3.676443578482094e-01 3.60934e-13 9.37489e-12 2 -1.481665778373319e-01 -1.481665778358995e-01 1.43241e-12 9.78190e-13 3 1.500473892275210e-01 1.500473892292621e-01 1.74108e-12 1.35095e-11 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.549374325459584e+00 -1.549374325461435e+00 1.85052e-12 2.56217e-12 2 1.152395822705504e+00 1.152395822708525e+00 3.02158e-12 1.15241e-11 3 1.571073102577160e-01 1.571073102597233e-01 2.00726e-12 2.99660e-12 ----------------------------------------------------------------------------------------------------- 8 Te 1 2.872687275837538e-01 2.872687275859498e-01 2.19602e-12 1.57332e-11 2 -5.535424119360280e-01 -5.535424119355238e-01 5.04263e-13 1.64119e-11 3 1.300165087527581e+00 1.300165087529067e+00 1.48570e-12 5.60796e-12 ----------------------------------------------------------------------------------------------------- 9 Te 1 1.013451387504068e+00 1.013451387502560e+00 1.50790e-12 4.48641e-12 2 1.315247676017267e-01 1.315247676011096e-01 6.17090e-13 3.88847e-12 3 1.181630458863616e+00 1.181630458862882e+00 7.34079e-13 8.48965e-12 ----------------------------------------------------------------------------------------------------- 10 Te 1 -7.043170680839306e-02 -7.043170680900114e-02 6.08083e-13 7.40562e-12 2 -1.253101701397774e+00 -1.253101701398365e+00 5.90639e-13 2.73581e-12 3 1.219695276903856e+00 1.219695276905898e+00 2.04192e-12 9.57012e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -1.747931692319769e-01 -1.747931692306070e-01 1.36982e-12 2.50455e-12 2 -6.476612994547850e-01 -6.476612994568620e-01 2.07701e-12 1.73633e-11 3 -1.628860182129978e+00 -1.628860182131310e+00 1.33205e-12 2.92180e-11 ----------------------------------------------------------------------------------------------------- 12 Te 1 9.274616662232783e-01 9.274616662237394e-01 4.61076e-13 2.74258e-12 2 -8.541447377793163e-01 -8.541447377789064e-01 4.09894e-13 4.36218e-12 3 -4.062952253103226e-01 -4.062952253084717e-01 1.85091e-12 7.16038e-12 ----------------------------------------------------------------------------------------------------- 13 Te 1 -2.505426013896664e-01 -2.505426013891922e-01 4.74232e-13 6.30246e-12 2 9.302002764665165e-01 9.302002764675785e-01 1.06204e-12 4.41669e-12 3 4.955438359030179e-01 4.955438359050268e-01 2.00895e-12 7.76507e-12 ----------------------------------------------------------------------------------------------------- 14 Te 1 -7.489726347815132e-01 -7.489726347812439e-01 2.69340e-13 2.17867e-11 2 -8.719204003198622e-01 -8.719204003201482e-01 2.85993e-13 3.82426e-11 3 8.470009232128897e-01 8.470009232126433e-01 2.46358e-13 8.39895e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 -7.429794522753411e-01 -7.429794522735329e-01 1.80822e-12 1.08635e-12 2 6.918668435202744e-01 6.918668435171891e-01 3.08531e-12 7.01561e-12 3 3.815634556842418e-01 3.815634556835911e-01 6.50702e-13 3.17241e-12 ----------------------------------------------------------------------------------------------------- 16 Cd 1 8.683850169535547e-01 8.683850169546152e-01 1.06049e-12 1.09575e-11 2 -1.816309533247618e-01 -1.816309533228928e-01 1.86898e-12 9.92950e-12 3 -1.051577186690317e+00 -1.051577186689053e+00 1.26410e-12 1.22526e-11 ----------------------------------------------------------------------------------------------------- 17 Cd 1 7.764239956401581e-01 7.764239956396566e-01 5.01488e-13 1.38300e-11 2 4.469987937320172e-01 4.469987937307880e-01 1.22918e-12 2.14851e-11 3 1.905227356703793e-01 1.905227356697308e-01 6.48509e-13 1.46756e-11 ----------------------------------------------------------------------------------------------------- 18 Cd 1 -2.121402223275735e-01 -2.121402223263889e-01 1.18464e-12 5.99731e-12 2 -1.300769659762452e+00 -1.300769659760845e+00 1.60716e-12 1.30096e-11 3 -3.995566408947277e-01 -3.995566408925880e-01 2.13968e-12 8.70592e-12 ----------------------------------------------------------------------------------------------------- 19 Te 1 4.782519139808998e-02 4.782519139922919e-02 1.13921e-12 6.86055e-12 2 1.228625699090113e+00 1.228625699089933e+00 1.79190e-13 3.64664e-12 3 -1.112692211729347e+00 -1.112692211728895e+00 4.51639e-13 3.74989e-12 ----------------------------------------------------------------------------------------------------- 20 Te 1 1.122841747987247e+00 1.122841747988451e+00 1.20393e-12 2.72316e-12 2 2.740515108691239e-01 2.740515108717360e-01 2.61202e-12 1.34638e-11 3 -8.344730033993475e-01 -8.344730033993425e-01 4.99600e-15 7.35823e-12 ----------------------------------------------------------------------------------------------------- 21 Cd 1 2.063511782266198e-01 2.063511782272238e-01 6.04017e-13 5.77891e-12 2 3.129390158940827e-01 3.129390158950332e-01 9.50462e-13 3.39623e-12 3 -2.536095177233724e-01 -2.536095177223078e-01 1.06454e-12 2.43796e-11 ----------------------------------------------------------------------------------------------------- 22 Cd 1 -8.113480913283527e-01 -8.113480913331327e-01 4.77995e-12 9.44234e-12 2 4.260352782485707e-01 4.260352782489666e-01 3.95961e-13 7.54180e-12 3 2.865326681418950e-04 2.865326670143509e-04 1.12754e-12 5.46510e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -4.226451445968797e-01 -4.226451445947617e-01 2.11803e-12 3.24824e-12 2 3.511244412514115e-01 3.511244412515606e-01 1.49047e-13 2.04681e-12 3 -4.041296041798854e-01 -4.041296041796512e-01 2.34202e-13 6.45711e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 2.914191755541070e-01 2.914191755498341e-01 4.27292e-12 9.75348e-12 2 2.810551503486455e-01 2.810551503420408e-01 6.60472e-12 1.57028e-11 3 -2.484238733763998e-01 -2.484238733756207e-01 7.79099e-13 1.36103e-11 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -7.476694341556801e-01 -7.476694341563211e-01 6.41043e-13 1.48022e-11 2 -1.425931510189371e-01 -1.425931510175200e-01 1.41706e-12 9.67601e-12 3 3.530359305393713e-01 3.530359305387924e-01 5.78926e-13 2.02882e-12 ----------------------------------------------------------------------------------------------------- 26 Cd 1 -2.953502301783876e-01 -2.953502301793058e-01 9.18210e-13 1.55225e-11 2 7.772709351335797e-01 7.772709351336138e-01 3.40838e-14 7.75424e-12 3 7.158054596925840e-01 7.158054596931165e-01 5.32463e-13 8.28226e-13 ----------------------------------------------------------------------------------------------------- 27 Te 1 -1.144657485458208e-01 -1.144657485448783e-01 9.42454e-13 1.25008e-11 2 4.065822638866613e-01 4.065822638883492e-01 1.68787e-12 1.95867e-11 3 5.975083748495319e-01 5.975083748491691e-01 3.62821e-13 1.40254e-11 ----------------------------------------------------------------------------------------------------- 28 Te 1 6.233460799393333e-01 6.233460799394999e-01 1.66533e-13 5.45330e-12 2 -7.619536661224118e-01 -7.619536661226097e-01 1.97953e-13 9.62597e-12 3 -7.656223052336946e-01 -7.656223052346096e-01 9.15046e-13 6.23601e-12 ----------------------------------------------------------------------------------------------------- 29 Te 1 1.396435598528762e+00 1.396435598534631e+00 5.86953e-12 4.15503e-11 * 2 -5.337500402949850e-01 -5.337500402971076e-01 2.12264e-12 1.26492e-11 3 3.978080101239400e-01 3.978080101244504e-01 5.10425e-13 3.13871e-12 ----------------------------------------------------------------------------------------------------- 30 Te 1 -7.769285750333538e-01 -7.769285750332429e-01 1.10911e-13 7.27696e-12 2 -1.126138167278308e+00 -1.126138167279584e+00 1.27653e-12 3.89688e-12 3 2.143186062294603e-01 2.143186062300743e-01 6.13953e-13 8.68494e-12 ----------------------------------------------------------------------------------------------------- 31 Te 1 -1.460360657489153e+00 -1.460360657489838e+00 6.84564e-13 8.99227e-11 * 2 3.081340965317952e-03 3.081340964248369e-03 1.06958e-12 1.22088e-11 3 -1.404962878070091e+00 -1.404962878071411e+00 1.31961e-12 7.01772e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 3.126575329196108e-01 3.126575329203840e-01 7.73159e-13 2.82341e-12 2 -1.130314880770830e+00 -1.130314880770424e+00 4.06342e-13 2.65099e-12 3 -1.001580413788828e+00 -1.001580413788334e+00 4.94049e-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 = ----------------------- = 3.93513e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.93513e-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 3.93513e-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.