!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 5.1550321579 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 5.492533580467014e-01 5.492533580468872e-01 1.85851e-13 2.26885e-12 2 4.293017520907426e-01 4.293017520907044e-01 3.81917e-14 7.71605e-13 3 3.922710583036763e-01 3.922710583025825e-01 1.09374e-12 1.90586e-12 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -2.124564494438095e-01 -2.124564494442368e-01 4.27325e-13 7.95530e-12 2 6.668679099289793e-02 6.668679099271810e-02 1.79828e-13 1.05543e-12 3 7.554266550048993e-01 7.554266550048161e-01 8.31557e-14 4.38294e-12 ----------------------------------------------------------------------------------------------------- 3 Cd 1 7.736375342088851e-02 7.736375341936512e-02 1.52339e-12 2.65625e-12 2 4.214590979633600e-01 4.214590979638957e-01 5.35738e-13 1.39833e-13 3 -2.352838665810749e-01 -2.352838665818775e-01 8.02552e-13 5.24830e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 5.969242620628997e-01 5.969242620635419e-01 6.42153e-13 1.12838e-11 2 1.035544982867561e-01 1.035544982864331e-01 3.23006e-13 4.09300e-12 3 -3.799359506931108e-02 -3.799359506620167e-02 3.10940e-12 5.26403e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 -2.167452964700693e-01 -2.167452964702306e-01 1.61260e-13 3.47000e-13 2 4.717090404336245e-01 4.717090404337324e-01 1.07803e-13 3.31379e-12 3 3.084558283569082e-01 3.084558283570938e-01 1.85685e-13 4.34308e-12 ----------------------------------------------------------------------------------------------------- 6 Cd 1 -3.849872285554991e-01 -3.849872285550442e-01 4.54858e-13 4.88570e-12 2 -1.254266812634266e-01 -1.254266812613911e-01 2.03546e-12 9.75228e-12 3 2.331138654599473e-01 2.331138654601787e-01 2.31343e-13 7.22575e-12 ----------------------------------------------------------------------------------------------------- 7 Cd 1 3.449429394100409e-01 3.449429394102033e-01 1.62426e-13 9.61009e-12 2 -6.316205498564338e-01 -6.316205498560103e-01 4.23439e-13 9.03932e-12 3 -7.048542815352804e-01 -7.048542815353118e-01 3.14193e-14 2.00284e-12 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -8.459764235732093e-01 -8.459764235737083e-01 4.98934e-13 6.33393e-10 * 2 -2.611949901078023e-01 -2.611949901056448e-01 2.15750e-12 5.23126e-12 3 -6.438728742544171e-01 -6.438728742547039e-01 2.86771e-13 5.01266e-13 ----------------------------------------------------------------------------------------------------- 9 Cd 1 4.742507428452104e-01 4.742507428458178e-01 6.07403e-13 1.08447e-12 2 -3.950158765978750e-01 -3.950158765977547e-01 1.20237e-13 5.29005e-12 3 5.196168052393608e-01 5.196168052384316e-01 9.29257e-13 6.68898e-12 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -4.408354766781207e-01 -4.408354766784449e-01 3.24241e-13 2.75313e-12 2 1.042734488219274e-01 1.042734488224863e-01 5.58914e-13 4.33940e-12 3 -2.282072024701736e-01 -2.282072024697387e-01 4.34930e-13 4.08376e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -1.397415025470782e+00 -1.397415025472573e+00 1.79146e-12 1.85065e-11 2 -9.366970473742949e-01 -9.366970473742001e-01 9.48130e-14 1.87661e-12 3 -6.103585856153496e-01 -6.103585856178856e-01 2.53597e-12 1.31989e-11 ----------------------------------------------------------------------------------------------------- 12 Cd 1 1.693299975690327e-01 1.693299975690740e-01 4.13558e-14 2.85558e-12 2 -3.428014829108151e-01 -3.428014829103855e-01 4.29601e-13 2.83745e-12 3 8.742683919891064e-02 8.742683920000734e-02 1.09669e-12 6.57864e-12 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -3.668562762731838e-01 -3.668562762721714e-01 1.01241e-12 1.10704e-11 2 -8.788581996361393e-01 -8.788581996349486e-01 1.19071e-12 1.70253e-12 3 -1.401951892554795e+00 -1.401951892555181e+00 3.85914e-13 1.66134e-12 ----------------------------------------------------------------------------------------------------- 14 Cd 1 2.042072034823859e-01 2.042072034814652e-01 9.20680e-13 2.10115e-12 2 1.461696429086875e-01 1.461696429086647e-01 2.27596e-14 1.63142e-12 3 -1.541205965105628e-01 -1.541205965104301e-01 1.32727e-13 9.35185e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 1.393373875021906e+00 1.393373875023687e+00 1.78080e-12 1.05653e-11 2 -1.869528032710670e-01 -1.869528032690232e-01 2.04384e-12 1.08938e-11 3 4.129049253798125e-01 4.129049253807424e-01 9.29812e-13 1.33104e-11 ----------------------------------------------------------------------------------------------------- 16 Cd 1 8.560901176005035e-02 8.560901175829007e-02 1.76029e-12 3.76953e-12 2 1.729908305251753e+00 1.729908305249997e+00 1.75637e-12 3.09175e-12 3 2.931699314036282e-01 2.931699314042191e-01 5.90861e-13 4.87843e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 2.762625888912459e-01 2.762625888883428e-01 2.90312e-12 7.15317e-12 2 3.551101600536335e-01 3.551101600547404e-01 1.10695e-12 8.02969e-12 3 -2.894907635208506e-01 -2.894907635212891e-01 4.38427e-13 8.87623e-13 ----------------------------------------------------------------------------------------------------- 18 Cd 1 1.552284383610507e-01 1.552284383610656e-01 1.48770e-14 5.86345e-12 2 -2.681121337823788e-01 -2.681121337827713e-01 3.92464e-13 2.94753e-12 3 3.001897479016625e-01 3.001897479006430e-01 1.01952e-12 4.04710e-12 ----------------------------------------------------------------------------------------------------- 19 Cd 1 3.685977807043432e-01 3.685977807041378e-01 2.05391e-13 1.09200e-11 2 5.770634775534172e-01 5.770634775517531e-01 1.66411e-12 2.26041e-13 3 -3.841030102036525e-01 -3.841030102036950e-01 4.24660e-14 2.18037e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 4.601244714051819e-01 4.601244714043272e-01 8.54761e-13 7.63706e-12 2 5.005533843900746e-02 5.005533843383299e-02 5.17447e-12 4.59233e-12 3 -3.421241323930885e-01 -3.421241323925759e-01 5.12590e-13 8.14793e-13 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -8.334406942956495e-01 -8.334406942958165e-01 1.66978e-13 1.65690e-12 2 4.203590241183450e-02 4.203590241254008e-02 7.05581e-13 8.82157e-12 3 9.872012271206178e-01 9.872012271209898e-01 3.72036e-13 1.38387e-11 ----------------------------------------------------------------------------------------------------- 22 Cd 1 5.025816562055510e-01 5.025816562054493e-01 1.01696e-13 7.50167e-12 2 5.911846923748550e-01 5.911846923743113e-01 5.43787e-13 1.58566e-11 3 1.022777398712517e+00 1.022777398711191e+00 1.32605e-12 8.85003e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -6.043515328415028e-01 -6.043515328416624e-01 1.59650e-13 1.90836e-12 2 5.112316292806204e-01 5.112316292801743e-01 4.46088e-13 2.38121e-12 3 -6.471868693619089e-01 -6.471868693617172e-01 1.91736e-13 5.49816e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 -8.321956462734910e-02 -8.321956463022930e-02 2.88020e-12 5.59548e-12 2 -6.811422171167539e-02 -6.811422171163482e-02 4.05648e-14 8.71830e-12 3 -8.160744335205571e-01 -8.160744335236122e-01 3.05511e-12 9.12270e-12 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -5.545236231621832e-01 -5.545236231608456e-01 1.33760e-12 2.64377e-12 2 -4.999749231340775e-01 -4.999749231344414e-01 3.63820e-13 1.51856e-12 3 -6.734661452025792e-01 -6.734661452029759e-01 3.96683e-13 9.53038e-12 ----------------------------------------------------------------------------------------------------- 26 Cd 1 2.714488114029888e-01 2.714488114027720e-01 2.16771e-13 1.14196e-11 2 1.310132987165228e+00 1.310132987163609e+00 1.61871e-12 4.17577e-12 3 -4.035070017759779e-01 -4.035070017742212e-01 1.75676e-12 1.97279e-11 ----------------------------------------------------------------------------------------------------- 27 Cd 1 7.123916884960874e-01 7.123916884956426e-01 4.44755e-13 1.19438e-12 2 -1.255969638321228e+00 -1.255969638322020e+00 7.91811e-13 5.62415e-11 * 3 7.714840933793928e-01 7.714840933793885e-01 4.32987e-15 1.07684e-11 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -6.881041469232548e-01 -6.881041469231352e-01 1.19682e-13 5.78748e-12 2 4.203637825391847e-01 4.203637825374882e-01 1.69653e-12 3.18734e-12 3 3.578182766419272e-01 3.578182766414396e-01 4.87554e-13 4.15773e-12 ----------------------------------------------------------------------------------------------------- 29 Cd 1 1.195966169547624e-01 1.195966169466613e-01 8.10109e-12 9.84965e-12 2 -1.055423318500326e+00 -1.055423318500878e+00 5.51559e-13 2.93188e-12 3 1.127608879698046e+00 1.127608879700128e+00 2.08167e-12 5.79692e-12 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -4.811337930952275e-02 -4.811337930999336e-02 4.70603e-13 1.33482e-11 2 -1.015688277517628e-01 -1.015688277519707e-01 2.07973e-13 7.62143e-12 3 1.617396307130037e-03 1.617396307417794e-03 2.87758e-13 8.78098e-12 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -3.314485189133629e-01 -3.314485189147489e-01 1.38600e-12 5.84305e-12 2 -2.900638441824280e-01 -2.900638441781730e-01 4.25504e-12 5.08427e-12 3 -1.110951107478314e-01 -1.110951107491344e-01 1.30301e-12 3.64950e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 2.469864404971708e-01 2.469864404979696e-01 7.98861e-13 8.53265e-12 2 -3.244600816580044e-02 -3.244600816573878e-02 6.16590e-14 3.08278e-12 3 1.126074332089721e-01 1.126074332090487e-01 7.65499e-14 2.78690e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 1.77914e-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 = 4.98918151855 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 2.252775539507877e-01 2.252775539508872e-01 9.95592e-14 9.02362e-13 2 1.801453531923912e-01 1.801453531919732e-01 4.18082e-13 7.66498e-12 3 3.130708039854814e-01 3.130708039858403e-01 3.58824e-13 2.51743e-13 ----------------------------------------------------------------------------------------------------- 2 Te 1 6.402408954074508e-01 6.402408954066857e-01 7.65055e-13 4.26914e-12 2 2.725569939818043e-01 2.725569939818701e-01 6.57252e-14 9.88665e-12 3 -5.590945327549668e-01 -5.590945327555072e-01 5.40457e-13 9.90785e-12 ----------------------------------------------------------------------------------------------------- 3 Te 1 6.199387712901644e-01 6.199387712924259e-01 2.26152e-12 1.73266e-11 2 9.691560380074345e-02 9.691560379948269e-02 1.26076e-12 1.03210e-11 3 9.472568806196681e-01 9.472568806155909e-01 4.07718e-12 3.68017e-12 ----------------------------------------------------------------------------------------------------- 4 Te 1 -3.932877928498675e-03 -3.932877931007135e-03 2.50846e-12 9.18020e-12 2 4.145144965539397e-01 4.145144965545063e-01 5.66602e-13 1.08337e-11 3 9.403715491899900e-01 9.403715491943839e-01 4.39393e-12 1.27038e-11 ----------------------------------------------------------------------------------------------------- 5 Te 1 2.947374474334541e-01 2.947374474330605e-01 3.93574e-13 3.09575e-12 2 1.605927182970729e+00 1.605927182970900e+00 1.70974e-13 3.28870e-12 3 1.695749697295044e+00 1.695749697294900e+00 1.43663e-13 1.42841e-12 ----------------------------------------------------------------------------------------------------- 6 Te 1 -1.606375110466200e+00 -1.606375110467296e+00 1.09601e-12 3.13416e-12 2 3.810293901214690e-02 3.810293901436888e-02 2.22199e-12 5.37822e-12 3 1.341287215566203e+00 1.341287215566000e+00 2.02727e-13 4.33498e-12 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.652517751668120e+00 -1.652517751671284e+00 3.16325e-12 8.70637e-12 2 1.305894917196411e+00 1.305894917196890e+00 4.78950e-13 1.30149e-11 3 -2.520492360186751e-02 -2.520492360173927e-02 1.28238e-13 2.98609e-11 ----------------------------------------------------------------------------------------------------- 8 Te 1 1.111577959280321e+00 1.111577959279680e+00 6.40821e-13 4.00147e-12 2 -1.243370645804403e+00 -1.243370645809093e+00 4.69003e-12 9.83147e-12 3 -1.528919666970517e-02 -1.528919666978435e-02 7.91797e-14 2.15612e-11 ----------------------------------------------------------------------------------------------------- 9 Te 1 1.129843711281254e+00 1.129843711283039e+00 1.78479e-12 1.23435e-12 2 4.640411938353834e-01 4.640411938332044e-01 2.17903e-12 1.17989e-11 3 1.159373239001257e+00 1.159373239000092e+00 1.16573e-12 2.21312e-12 ----------------------------------------------------------------------------------------------------- 10 Te 1 -7.140778874942180e-01 -7.140778875007143e-01 6.49636e-12 8.06399e-12 2 -6.881732506347933e-01 -6.881732506342251e-01 5.68212e-13 9.81071e-12 3 2.923385048802463e-01 2.923385048789487e-01 1.29757e-12 1.24608e-11 ----------------------------------------------------------------------------------------------------- 11 Te 1 -2.045083357155256e+00 -2.045083357153396e+00 1.86029e-12 4.83982e-11 2 -1.170395324754254e+00 -1.170395324756548e+00 2.29439e-12 3.63043e-12 3 -2.081014490118302e-02 -2.081014489529176e-02 5.89126e-12 6.15658e-12 ----------------------------------------------------------------------------------------------------- 12 Te 1 5.956964741751930e-01 5.956964741736800e-01 1.51301e-12 1.46990e-10 * 2 -7.418857604006890e-01 -7.418857604007814e-01 9.23706e-14 1.78846e-12 3 -4.951561228709982e-01 -4.951561228702663e-01 7.31915e-13 1.67719e-11 ----------------------------------------------------------------------------------------------------- 13 Te 1 1.001767082490702e+00 1.001767082491340e+00 6.38378e-13 2.24150e-11 2 -3.933361945413276e-01 -3.933361945429454e-01 1.61782e-12 1.10095e-11 3 -6.176134997335737e-01 -6.176134997362562e-01 2.68252e-12 4.30844e-12 ----------------------------------------------------------------------------------------------------- 14 Te 1 -4.782302576335355e-01 -4.782302576333692e-01 1.66311e-13 7.12895e-11 * 2 -6.900799372702883e-01 -6.900799372705166e-01 2.28373e-13 2.44782e-12 3 8.964781516864565e-01 8.964781516843643e-01 2.09222e-12 8.07032e-12 ----------------------------------------------------------------------------------------------------- 15 Te 1 -8.310016622600798e-01 -8.310016622585503e-01 1.52944e-12 1.14864e-11 2 -3.254330967741064e-01 -3.254330967732322e-01 8.74190e-13 7.89308e-12 3 -2.442119161941666e-01 -2.442119161939408e-01 2.25764e-13 1.96840e-11 ----------------------------------------------------------------------------------------------------- 16 Te 1 1.507775184902579e+00 1.507775184902012e+00 5.67546e-13 1.96265e-11 2 1.033161768607212e+00 1.033161768606055e+00 1.15730e-12 2.76863e-11 3 -4.102560814656719e-01 -4.102560814670592e-01 1.38728e-12 5.10457e-11 ----------------------------------------------------------------------------------------------------- 17 Te 1 1.535477797263840e+00 1.535477797266206e+00 2.36611e-12 1.92466e-11 2 1.375297225410686e+00 1.375297225411382e+00 6.95888e-13 4.80149e-12 3 4.055038926453481e-02 4.055038926690259e-02 2.36778e-12 7.36820e-12 ----------------------------------------------------------------------------------------------------- 18 Te 1 -1.979273325529154e+00 -1.979273325526474e+00 2.68030e-12 1.64706e-11 2 -3.194961529552878e-01 -3.194961529541278e-01 1.16007e-12 8.30623e-11 * 3 -2.292222959475370e+00 -2.292222959476161e+00 7.90479e-13 1.40301e-11 ----------------------------------------------------------------------------------------------------- 19 Te 1 -9.523377794528368e-01 -9.523377794530228e-01 1.85962e-13 1.14271e-11 2 1.681172005256403e-01 1.681172005241506e-01 1.48970e-12 5.10564e-12 3 -4.822479667754826e-01 -4.822479667759056e-01 4.23050e-13 1.88517e-11 ----------------------------------------------------------------------------------------------------- 20 Te 1 6.262409476367853e-01 6.262409476353497e-01 1.43563e-12 6.12910e-12 2 -8.453328310767872e-01 -8.453328310745766e-01 2.21068e-12 8.95672e-12 3 -9.057564127734405e-01 -9.057564127709052e-01 2.53531e-12 3.90776e-12 ----------------------------------------------------------------------------------------------------- 21 Te 1 9.520716770235149e-01 9.520716770271068e-01 3.59190e-12 6.28575e-12 2 -4.964375200416000e-01 -4.964375200393321e-01 2.26785e-12 4.65245e-11 3 -1.086578374024861e+00 -1.086578374023582e+00 1.27942e-12 1.18059e-11 ----------------------------------------------------------------------------------------------------- 22 Te 1 -5.655109382072382e-01 -5.655109382078727e-01 6.34492e-13 1.18564e-11 2 -2.744744144808219e-01 -2.744744144802063e-01 6.15563e-13 1.10279e-11 3 -5.966505996718258e-01 -5.966505996746035e-01 2.77778e-12 1.84268e-10 * ----------------------------------------------------------------------------------------------------- 23 Te 1 -6.371402936436946e-01 -6.371402936490824e-01 5.38780e-12 8.36020e-12 2 7.558840464407703e-01 7.558840464416994e-01 9.29035e-13 8.94818e-12 3 -7.421764558196996e-01 -7.421764558146152e-01 5.08438e-12 6.91147e-12 ----------------------------------------------------------------------------------------------------- 24 Te 1 1.370740323394428e+00 1.370740323392434e+00 1.99463e-12 6.16085e-12 2 -3.167123942807732e-01 -3.167123942901524e-01 9.37916e-12 4.65126e-11 3 1.710755153934150e+00 1.710755153934013e+00 1.37002e-13 2.01064e-11 ----------------------------------------------------------------------------------------------------- 25 Te 1 -6.449198428998453e-01 -6.449198429004621e-01 6.16840e-13 3.51761e-11 2 -1.022274396046198e+00 -1.022274396046166e+00 3.19744e-14 2.03622e-11 3 -1.286666347959050e+00 -1.286666347961872e+00 2.82152e-12 2.36167e-11 ----------------------------------------------------------------------------------------------------- 26 Te 1 4.697452637085985e-02 4.697452636642382e-02 4.43602e-12 1.80387e-11 2 1.001391525488047e+00 1.001391525487169e+00 8.78186e-13 1.58840e-11 3 5.564582425761907e-01 5.564582425771444e-01 9.53682e-13 2.30271e-11 ----------------------------------------------------------------------------------------------------- 27 Te 1 6.072164040181049e-01 6.072164040180023e-01 1.02696e-13 1.39670e-11 2 6.171052592233595e-01 6.171052592260280e-01 2.66853e-12 1.47509e-11 3 1.180999266699323e+00 1.180999266700123e+00 7.99805e-13 5.82112e-12 ----------------------------------------------------------------------------------------------------- 28 Te 1 -2.472017093958936e-01 -2.472017093941423e-01 1.75127e-12 8.08340e-12 2 5.802543794448779e-01 5.802543794452683e-01 3.90354e-13 4.35518e-12 3 4.682232977792207e-01 4.682232977799727e-01 7.52010e-13 9.31843e-12 ----------------------------------------------------------------------------------------------------- 29 Te 1 1.392975664129514e+00 1.392975664129067e+00 4.47198e-13 1.34825e-11 2 1.174033756498284e-01 1.174033756494661e-01 3.62280e-13 7.29625e-10 * 3 -2.415764060665613e-01 -2.415764060607403e-01 5.82104e-12 6.67342e-11 * ----------------------------------------------------------------------------------------------------- 30 Te 1 -1.095073029114292e+00 -1.095073029115603e+00 1.31006e-12 1.26672e-11 2 -9.979804505179539e-01 -9.979804505197001e-01 1.74616e-12 9.66516e-12 3 2.938660706988381e-01 2.938660706928483e-01 5.98982e-12 2.22510e-11 ----------------------------------------------------------------------------------------------------- 31 Te 1 -2.291442321218090e-01 -2.291442321187573e-01 3.05167e-12 9.88207e-12 2 3.692487970718846e-01 3.692487970810817e-01 9.19703e-12 3.95125e-11 3 -7.100507661341166e-01 -7.100507661312575e-01 2.85905e-12 5.69013e-11 ----------------------------------------------------------------------------------------------------- 32 Te 1 2.326763492171816e-02 2.326763491668140e-02 5.03676e-12 3.31453e-11 2 -8.705798888265744e-01 -8.705798888292391e-01 2.66465e-12 1.01786e-11 3 -1.105215756284060e+00 -1.105215756283569e+00 4.90941e-13 1.91298e-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 dicontinuities. Maximum error obtained for particle = 4, direction = 1: |F_model - F_numer| error = ----------------------- = 6.37818e-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 = 4.93229226599 | (Configuration in file "config-CdTe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 -1.289354451923303e-01 -1.289354451918338e-01 4.96464e-13 1.25247e-12 2 -1.686807692320208e-02 -1.686807692227983e-02 9.22255e-13 9.65079e-13 3 1.793900916351703e-01 1.793900916356850e-01 5.14699e-13 7.97307e-13 ----------------------------------------------------------------------------------------------------- 2 Cd 1 8.681576644835363e-01 8.681576644837465e-01 2.10276e-13 6.85674e-13 2 -1.564228427735011e+00 -1.564228427736394e+00 1.38223e-12 4.40470e-12 3 -3.291634188042329e+00 -3.291634188043478e+00 1.14930e-12 5.15721e-12 ----------------------------------------------------------------------------------------------------- 3 Cd 1 3.557468019671028e-01 3.557468019667598e-01 3.43003e-13 6.12932e-12 2 -1.544640189334978e+00 -1.544640189336445e+00 1.46771e-12 5.51137e-12 3 -2.530049185344508e-01 -2.530049185345717e-01 1.20903e-13 1.04315e-11 ----------------------------------------------------------------------------------------------------- 4 Te 1 -1.806264583490142e+00 -1.806264583491833e+00 1.69065e-12 1.06248e-12 2 -9.988308165517706e-01 -9.988308165519021e-01 1.31450e-13 1.31577e-11 3 9.946939547733236e-01 9.946939547728493e-01 4.74287e-13 1.28075e-11 ----------------------------------------------------------------------------------------------------- 5 Te 1 7.715477931047892e-01 7.715477931059387e-01 1.14952e-12 4.23772e-12 2 7.915768043216483e-01 7.915768043224344e-01 7.86038e-13 1.99774e-12 3 9.973156035126900e-01 9.973156035128423e-01 1.52323e-13 2.13896e-12 ----------------------------------------------------------------------------------------------------- 6 Te 1 -1.134213929568145e+00 -1.134213929567893e+00 2.51799e-13 3.33602e-11 2 -6.402491524542796e-01 -6.402491524547441e-01 4.64517e-13 7.89713e-12 3 8.993684372424741e-01 8.993684372408863e-01 1.58773e-12 1.39957e-11 ----------------------------------------------------------------------------------------------------- 7 Cd 1 -9.650941394297499e-01 -9.650941394320668e-01 2.31692e-12 1.29174e-12 2 1.223564229017069e+00 1.223564229017252e+00 1.82965e-13 6.62870e-12 3 -3.067309257371983e-01 -3.067309257379580e-01 7.59670e-13 1.89738e-11 ----------------------------------------------------------------------------------------------------- 8 Cd 1 1.686923540712052e+00 1.686923540712688e+00 6.35492e-13 1.40303e-11 2 -1.914612581559474e+00 -1.914612581560571e+00 1.09668e-12 6.91847e-12 3 8.342660901171431e-01 8.342660901185606e-01 1.41742e-12 2.22887e-11 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -1.361101387583318e+00 -1.361101387582555e+00 7.63611e-13 1.95954e-12 2 1.565555201410179e+00 1.565555201410113e+00 6.66134e-14 4.65272e-12 3 -1.375986876284427e+00 -1.375986876284747e+00 3.19744e-13 5.84472e-11 * ----------------------------------------------------------------------------------------------------- 10 Te 1 4.207561904604998e-02 4.207561904596096e-02 8.90191e-14 1.15793e-11 2 -7.734577038108195e-01 -7.734577038132328e-01 2.41329e-12 4.61053e-12 3 8.774900273995245e-01 8.774900274007389e-01 1.21436e-12 3.69704e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 9.169995679131521e-02 9.169995679032698e-02 9.88223e-13 1.62558e-10 * 2 1.459047260111910e+00 1.459047260113696e+00 1.78657e-12 8.17502e-12 3 1.031367059164507e+00 1.031367059158746e+00 5.76117e-12 1.53857e-11 ----------------------------------------------------------------------------------------------------- 12 Te 1 9.977242071049822e-02 9.977242071286790e-02 2.36969e-12 5.28926e-12 2 1.552147004820996e-01 1.552147004822014e-01 1.01835e-13 6.84486e-12 3 -6.549190169542554e-01 -6.549190169532549e-01 1.00042e-12 6.24389e-12 ----------------------------------------------------------------------------------------------------- 13 Te 1 7.697493035645910e-01 7.697493035638591e-01 7.31970e-13 5.14950e-11 * 2 1.295836245610475e+00 1.295836245612100e+00 1.62537e-12 3.98570e-12 3 -1.085197268771162e+00 -1.085197268770924e+00 2.38476e-13 1.67177e-12 ----------------------------------------------------------------------------------------------------- 14 Te 1 -6.642524786091123e-01 -6.642524786093330e-01 2.20712e-13 2.78022e-12 2 -5.471336845659452e-01 -5.471336845671905e-01 1.24523e-12 7.99849e-12 3 5.682408026376602e-01 5.682408026409974e-01 3.33722e-12 3.69393e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 2.494816448940554e+00 2.494816448942875e+00 2.32125e-12 5.82867e-12 2 -5.218022309938415e-01 -5.218022309928705e-01 9.71001e-13 2.31372e-11 3 -1.378334539284917e+00 -1.378334539284708e+00 2.09610e-13 2.66860e-11 ----------------------------------------------------------------------------------------------------- 16 Te 1 -5.144444225340108e-01 -5.144444225321622e-01 1.84863e-12 2.26065e-11 2 1.312977367959294e+00 1.312977367960928e+00 1.63403e-12 2.37810e-12 3 -1.397640405511949e+00 -1.397640405511188e+00 7.61391e-13 4.04476e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -1.113253397403757e+00 -1.113253397403226e+00 5.30909e-13 1.27898e-12 2 -3.709134115821405e-01 -3.709134115826258e-01 4.85278e-13 4.75109e-12 3 -4.593412331729199e-01 -4.593412331717617e-01 1.15813e-12 3.75616e-12 ----------------------------------------------------------------------------------------------------- 18 Te 1 4.773187814469732e-01 4.773187814437717e-01 3.20155e-12 1.59032e-11 2 1.923482665052983e+00 1.923482665046647e+00 6.33626e-12 1.47748e-11 3 -4.735396572540677e-01 -4.735396572531299e-01 9.37750e-13 6.82943e-12 ----------------------------------------------------------------------------------------------------- 19 Te 1 5.926457175556632e-01 5.926457175556414e-01 2.17604e-14 6.10056e-12 2 -6.970170684702574e-01 -6.970170684701857e-01 7.16094e-14 8.88556e-12 3 1.481676354479935e+00 1.481676354479979e+00 4.44089e-14 1.09439e-11 ----------------------------------------------------------------------------------------------------- 20 Te 1 3.454402953171484e-01 3.454402953188957e-01 1.74727e-12 9.75958e-12 2 1.020155434455658e+00 1.020155434457999e+00 2.34013e-12 7.00995e-13 3 -1.064876299063013e-01 -1.064876299030396e-01 3.26174e-12 7.65545e-12 ----------------------------------------------------------------------------------------------------- 21 Cd 1 1.404621953217366e+00 1.404621953214972e+00 2.39453e-12 7.09965e-12 2 3.276104115516383e-02 3.276104115641382e-02 1.24999e-12 8.44180e-12 3 1.398267465479562e-01 1.398267465480351e-01 7.89646e-14 1.40822e-11 ----------------------------------------------------------------------------------------------------- 22 Te 1 -1.199348647788664e+00 -1.199348647785891e+00 2.77312e-12 1.94087e-11 2 -4.771074772932144e-01 -4.771074772935971e-01 3.82749e-13 5.74507e-12 3 5.505287923245220e-01 5.505287923202582e-01 4.26381e-12 3.46634e-12 ----------------------------------------------------------------------------------------------------- 23 Te 1 -8.979243824620473e-01 -8.979243824629620e-01 9.14713e-13 8.18645e-12 2 1.039826692976216e+00 1.039826692976045e+00 1.70752e-13 7.48046e-12 3 -9.707608676198616e-01 -9.707608676206612e-01 7.99583e-13 1.38327e-11 ----------------------------------------------------------------------------------------------------- 24 Te 1 5.573019461017512e-01 5.573019461021085e-01 3.57270e-13 1.64739e-10 * 2 5.444846352709378e-01 5.444846352723219e-01 1.38412e-12 2.92660e-11 3 -5.981560166181834e-01 -5.981560166150180e-01 3.16536e-12 1.22818e-11 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -5.302469423192843e-01 -5.302469423195154e-01 2.31148e-13 5.72664e-12 2 -8.442105061043907e-01 -8.442105061051121e-01 7.21312e-13 2.78200e-12 3 1.009725924499506e+00 1.009725924499354e+00 1.51434e-13 8.18412e-12 ----------------------------------------------------------------------------------------------------- 26 Cd 1 -2.742559541164428e-01 -2.742559541159194e-01 5.23415e-13 5.97095e-12 2 1.748751174755634e+00 1.748751174756725e+00 1.09091e-12 3.02625e-12 3 8.857776231608232e-01 8.857776231620745e-01 1.25133e-12 3.51086e-12 ----------------------------------------------------------------------------------------------------- 27 Te 1 1.746612376354039e-01 1.746612376333408e-01 2.06316e-12 6.44407e-12 2 -4.410194009126273e-01 -4.410194009119340e-01 6.93279e-13 9.49590e-12 3 -9.408548681597149e-01 -9.408548681605142e-01 7.99361e-13 2.32647e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 5.049275937189451e-01 5.049275937168893e-01 2.05580e-12 4.78417e-12 2 -4.392151926984271e-01 -4.392151926973820e-01 1.04511e-12 1.01652e-12 3 -1.414242599518435e-01 -1.414242599552396e-01 3.39612e-12 9.01781e-12 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -7.684706194476397e-01 -7.684706194434200e-01 4.21974e-12 1.65677e-11 2 -2.285144292961546e+00 -2.285144292956498e+00 5.04752e-12 2.10636e-11 3 2.538606923275354e+00 2.538606923276007e+00 6.52811e-13 3.90488e-12 ----------------------------------------------------------------------------------------------------- 30 Cd 1 8.604370525864707e-01 8.604370525873518e-01 8.81073e-13 1.44273e-12 2 6.747128061819041e-01 6.747128061813955e-01 5.08593e-13 6.49736e-12 3 6.928791502783952e-01 6.928791502790769e-01 6.81677e-13 9.40759e-12 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -4.962758988898764e-01 -4.962758988913742e-01 1.49775e-12 6.31567e-12 2 -4.513455203180878e-01 -4.513455203177490e-01 3.38785e-13 2.28606e-12 3 -9.122939848299561e-01 -9.122939848287518e-01 1.20426e-12 5.41212e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -2.437618980656898e-01 -2.437618980658184e-01 1.28675e-13 3.87523e-12 2 -2.601505244911586e-01 -2.601505244903829e-01 7.75657e-13 3.33983e-12 3 6.651530755845529e-01 6.651530755849480e-01 3.95017e-13 7.84472e-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 dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 5.46746e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.37818e-10 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 6.37818e-10 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.