!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_BOP_WardZhouWong_2012_CdTe__SM_509819366101_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 = 4.45212650299 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 3.886906764547225e-01 3.886906764247729e-01 2.99496e-11 1.57697e-09 2 -9.283943528697060e-01 -9.283943528292476e-01 4.04583e-11 9.09797e-10 3 -6.091463850719412e-01 -6.091463850845598e-01 1.26186e-11 4.65060e-10 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -2.611451405110583e+00 -2.611451405062793e+00 4.77893e-11 3.82932e-10 2 1.832344057472717e+00 1.832344057645477e+00 1.72760e-10 2.69703e-09 3 3.879927185086703e-01 3.879927184633630e-01 4.53073e-11 1.30489e-09 ----------------------------------------------------------------------------------------------------- 3 Cd 1 -2.437460664946898e-01 -2.437460661010711e-01 3.93619e-10 9.53054e-10 2 6.005875926947504e-01 6.005875922849352e-01 4.09815e-10 2.37363e-10 3 -3.700635910339037e-01 -3.700635916462974e-01 6.12394e-10 2.91744e-09 ----------------------------------------------------------------------------------------------------- 4 Cd 1 6.971519523260724e-01 6.971519525100851e-01 1.84013e-10 3.90221e-09 2 8.094103601993683e-01 8.094103602412973e-01 4.19290e-11 1.72144e-09 3 8.673930504908610e-01 8.673930503027607e-01 1.88100e-10 1.75178e-09 ----------------------------------------------------------------------------------------------------- 5 Cd 1 2.005252489574349e+00 2.005252489359802e+00 2.14547e-10 1.52780e-09 2 -2.037711580071388e+00 -2.037711580135210e+00 6.38223e-11 3.71964e-10 3 5.704680775060724e-01 5.704680776094726e-01 1.03400e-10 9.09259e-10 ----------------------------------------------------------------------------------------------------- 6 Cd 1 9.745164713742361e-04 9.745165306986441e-04 5.93244e-11 3.50585e-10 2 2.632535299074355e-01 2.632535297941163e-01 1.13319e-10 1.06130e-09 3 2.956792659052628e-01 2.956792658235746e-01 8.16882e-11 8.89003e-11 ----------------------------------------------------------------------------------------------------- 7 Cd 1 3.907933984351556e-01 3.907933983670264e-01 6.81293e-11 3.95647e-10 2 -1.777038071733644e+00 -1.777038071651575e+00 8.20686e-11 4.80468e-09 3 -2.385227956126748e+00 -2.385227956562560e+00 4.35812e-10 1.62616e-09 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -1.048414320205939e+00 -1.048414320584670e+00 3.78731e-10 3.18882e-09 2 -9.986528637432855e-01 -9.986528637015681e-01 4.17174e-11 2.66521e-09 3 -9.264414078440101e-01 -9.264414079881778e-01 1.44168e-10 8.12543e-09 ----------------------------------------------------------------------------------------------------- 9 Cd 1 2.347126193387491e-01 2.347126194737805e-01 1.35031e-10 7.41763e-10 2 2.185511558026917e-01 2.185511558068854e-01 4.19378e-12 5.91677e-10 3 3.839110823106722e-01 3.839110824061307e-01 9.54585e-11 1.30089e-09 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.052623785993605e+00 -1.052623786429402e+00 4.35798e-10 3.79566e-09 2 4.859958515889458e-01 4.859958509221440e-01 6.66802e-10 2.29712e-09 3 -7.558556339012888e-01 -7.558556337537153e-01 1.47574e-10 4.72654e-09 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -6.836196228866398e-01 -6.836196226775911e-01 2.09049e-10 6.84995e-09 2 -8.115831516840338e-01 -8.115831505953474e-01 1.08869e-09 4.02186e-09 3 1.594498058068000e-01 1.594498059508160e-01 1.44016e-10 5.64353e-09 ----------------------------------------------------------------------------------------------------- 12 Cd 1 4.154589064592107e-01 4.154589068211534e-01 3.61943e-10 2.99484e-09 2 3.087227868888485e-01 3.087227867881696e-01 1.00679e-10 2.05407e-09 3 -1.118157101201670e+00 -1.118157101123736e+00 7.79343e-11 7.62625e-10 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -4.950924570065977e-01 -4.950924564971176e-01 5.09480e-10 2.42164e-09 2 -8.323956022517256e-01 -8.323956017107926e-01 5.40933e-10 1.35830e-09 3 -2.165885967755513e+00 -2.165885967921176e+00 1.65663e-10 1.37857e-09 ----------------------------------------------------------------------------------------------------- 14 Cd 1 -3.887812543616337e-01 -3.887812544303405e-01 6.87067e-11 5.53879e-10 2 -3.531090495268970e-01 -3.531090495140728e-01 1.28241e-11 1.94495e-09 3 3.428624459252800e-01 3.428624457940958e-01 1.31184e-10 4.81591e-09 ----------------------------------------------------------------------------------------------------- 15 Cd 1 2.101435257746306e+00 2.101435257571828e+00 1.74478e-10 1.18420e-09 2 2.092746416248321e-01 2.092746404343101e-01 1.19052e-09 3.50768e-09 3 6.317858037547238e-01 6.317858034341447e-01 3.20579e-10 1.70063e-09 ----------------------------------------------------------------------------------------------------- 16 Cd 1 9.251790839354505e-01 9.251790837829582e-01 1.52492e-10 2.68865e-09 2 1.383894526736281e+00 1.383894525300951e+00 1.43533e-09 2.21885e-09 3 9.915225695038739e-01 9.915225701549868e-01 6.51113e-10 9.55733e-10 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -1.219775213968994e-01 -1.219775214887626e-01 9.18631e-11 8.91025e-09 2 -6.091836818558238e-01 -6.091836818966726e-01 4.08488e-11 2.88818e-09 3 -1.429573258557783e+00 -1.429573258615296e+00 5.75131e-11 4.74729e-09 ----------------------------------------------------------------------------------------------------- 18 Cd 1 6.925224474262563e-02 6.925224473045388e-02 1.21717e-11 5.62110e-09 2 5.004115071459436e-01 5.004115079226601e-01 7.76716e-10 3.93374e-09 3 -3.009347192788576e-02 -3.009347072317336e-02 1.20471e-09 2.80154e-09 ----------------------------------------------------------------------------------------------------- 19 Cd 1 4.311836774105293e-01 4.311836761034092e-01 1.30712e-09 2.39312e-09 2 -3.935762977609676e-02 -3.935763019723000e-02 4.21133e-10 1.33226e-09 3 5.037388936672973e-01 5.037388936249770e-01 4.23203e-11 3.85100e-09 ----------------------------------------------------------------------------------------------------- 20 Cd 1 3.469315024720957e-01 3.469315022431291e-01 2.28967e-10 7.92283e-10 2 8.121842303660638e-01 8.121842302872480e-01 7.88158e-11 4.38309e-10 3 6.464947487945647e-01 6.464947484558630e-01 3.38702e-10 1.89326e-09 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -6.716915925707215e-01 -6.716915926219763e-01 5.12548e-11 5.77266e-09 2 3.405092538210455e-01 3.405092542286417e-01 4.07596e-10 1.53196e-09 3 8.440675984157527e-01 8.440675976144796e-01 8.01273e-10 6.96951e-09 ----------------------------------------------------------------------------------------------------- 22 Cd 1 4.093745546255211e-01 4.093745530815309e-01 1.54399e-09 9.13839e-09 2 1.619163542495845e+00 1.619163543688606e+00 1.19276e-09 5.66027e-09 3 2.155894215879768e+00 2.155894219148078e+00 3.26831e-09 8.48331e-09 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -6.070429769873388e-01 -6.070429777867088e-01 7.99370e-10 2.52285e-09 2 4.274294726972467e-01 4.274294724427666e-01 2.54480e-10 1.26553e-09 3 -3.051125336868283e-01 -3.051125337306352e-01 4.38070e-11 2.24210e-09 ----------------------------------------------------------------------------------------------------- 24 Cd 1 3.564816824897840e-01 3.564816819437033e-01 5.46081e-10 8.62726e-09 2 -4.505946744713407e-01 -4.505946749397040e-01 4.68363e-10 4.71779e-09 3 -8.729520727253758e-01 -8.729520732908543e-01 5.65479e-10 1.05653e-09 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -9.968945501627798e-01 -9.968945500777837e-01 8.49961e-11 2.82842e-09 2 -1.226806642092103e+00 -1.226806642046427e+00 4.56761e-11 6.81739e-10 3 8.914105280572517e-01 8.914105277779690e-01 2.79283e-10 1.79498e-09 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.257100460626632e-01 1.257100461548484e-01 9.21852e-11 5.10177e-09 2 9.906901024191114e-01 9.906901003341976e-01 2.08491e-09 1.69081e-09 3 -7.329727959909561e-01 -7.329727960865030e-01 9.55469e-11 1.16087e-09 ----------------------------------------------------------------------------------------------------- 27 Cd 1 1.057352929780872e+00 1.057352928640447e+00 1.14043e-09 5.09951e-09 2 -1.841467806587103e+00 -1.841467806551089e+00 3.60139e-11 3.75690e-09 3 6.581229491543535e-01 6.581229490966024e-01 5.77511e-11 5.55653e-09 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -9.469289608296406e-01 -9.469289608869521e-01 5.73115e-11 5.10453e-10 2 8.682780445887439e-01 8.682780444613452e-01 1.27399e-10 2.51594e-10 3 -2.252481019950631e-01 -2.252481018875125e-01 1.07551e-10 8.80068e-10 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -1.023082786763075e+00 -1.023082787079284e+00 3.16209e-10 3.08451e-09 2 3.056607553299349e-01 3.056607549175899e-01 4.12345e-10 1.14147e-08 3 3.377314319106534e-01 3.377314332265844e-01 1.31593e-09 3.35965e-09 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -5.472744552528698e-01 -5.472744548917623e-01 3.61107e-10 3.86584e-09 2 -2.329052014946936e-01 -2.329052017698704e-01 2.75177e-10 2.23095e-10 3 3.988871886307935e-01 3.988871877930328e-01 8.37761e-10 3.31877e-09 ----------------------------------------------------------------------------------------------------- 31 Cd 1 6.641731515335961e-01 6.641731514396142e-01 9.39819e-11 2.21251e-09 2 1.816096876399020e-01 1.816096878408614e-01 2.00959e-10 4.32536e-09 3 7.417296523974390e-01 7.417296519946245e-01 4.02815e-10 7.04097e-10 ----------------------------------------------------------------------------------------------------- 32 Cd 1 8.185130661639278e-01 8.185130660083579e-01 1.55570e-10 8.21575e-09 2 -1.877079126187286e-02 -1.877079232206877e-02 1.06020e-09 1.85815e-09 3 1.175882511988719e-01 1.175882506321671e-01 5.66705e-10 5.40712e-09 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 6.08757e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Te | a0 = 4.95091152191 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 7.608455140460563e-01 7.608455142519931e-01 2.05937e-10 9.09018e-09 2 1.297892148279276e+00 1.297892148194496e+00 8.47793e-11 1.06559e-09 3 1.117860347395798e+00 1.117860347177627e+00 2.18171e-10 3.38720e-10 ----------------------------------------------------------------------------------------------------- 2 Te 1 -6.705583606590305e-01 -6.705583611125558e-01 4.53525e-10 6.08455e-09 2 1.255212964672913e-01 1.255212964104358e-01 5.68555e-11 1.43065e-09 3 5.121292982940042e-01 5.121292982039271e-01 9.00772e-11 3.56584e-09 ----------------------------------------------------------------------------------------------------- 3 Te 1 -4.181952673625647e-01 -4.181952665331676e-01 8.29397e-10 3.24570e-09 2 -2.663553165758144e-01 -2.663553163843163e-01 1.91498e-10 4.53592e-09 3 -2.291863396305562e-01 -2.291863392486615e-01 3.81895e-10 2.11157e-09 ----------------------------------------------------------------------------------------------------- 4 Te 1 2.948363370481935e-01 2.948363364231628e-01 6.25031e-10 2.31315e-09 2 -1.303527523469417e+00 -1.303527523390643e+00 7.87739e-11 1.22753e-09 3 -6.754541025010100e-01 -6.754541023327769e-01 1.68233e-10 5.33097e-09 ----------------------------------------------------------------------------------------------------- 5 Te 1 -1.829859486714989e-01 -1.829859480163690e-01 6.55130e-10 4.03769e-09 2 1.210255260743553e-01 1.210255262699400e-01 1.95585e-10 2.45934e-09 3 -1.262715706028229e-01 -1.262715703885016e-01 2.14321e-10 1.77326e-09 ----------------------------------------------------------------------------------------------------- 6 Te 1 7.820042366539068e-02 7.820042373413552e-02 6.87448e-11 1.68232e-09 2 -5.406696902449277e-01 -5.406696903330139e-01 8.80862e-11 4.88547e-09 3 2.730013774027205e-01 2.730013774159104e-01 1.31899e-11 1.91967e-09 ----------------------------------------------------------------------------------------------------- 7 Te 1 -2.622727995444069e-01 -2.622727992594397e-01 2.84967e-10 1.21123e-09 2 2.255660925604492e-01 2.255660930325208e-01 4.72072e-10 8.89121e-10 3 2.595239714292928e-01 2.595239714028850e-01 2.64078e-11 5.47354e-09 ----------------------------------------------------------------------------------------------------- 8 Te 1 1.855249357397765e-01 1.855249356022666e-01 1.37510e-10 1.62643e-08 2 6.844774349200184e-03 6.844774625670194e-03 2.76470e-10 1.22527e-09 3 -5.181070602219047e-01 -5.181070611136318e-01 8.91727e-10 1.38905e-08 ----------------------------------------------------------------------------------------------------- 9 Te 1 9.052117537386997e-02 9.052117558911420e-02 2.15244e-10 2.37183e-09 2 -4.268934662496520e-01 -4.268934662206479e-01 2.90040e-11 9.77434e-10 3 2.625753634800554e-01 2.625753635303307e-01 5.02753e-11 2.20787e-09 ----------------------------------------------------------------------------------------------------- 10 Te 1 3.817841186278221e-01 3.817841170332710e-01 1.59455e-09 6.58617e-09 2 5.155419768922858e-01 5.155419782802181e-01 1.38793e-09 4.21204e-09 3 -5.542594864327040e-01 -5.542594859733095e-01 4.59394e-10 1.86208e-08 ----------------------------------------------------------------------------------------------------- 11 Te 1 4.641925345661578e-01 4.641925340091688e-01 5.56989e-10 2.13769e-09 2 -8.374818866532595e-01 -8.374818867258451e-01 7.25856e-11 4.88621e-09 3 -9.520374515687606e-01 -9.520374498251879e-01 1.74357e-09 1.53674e-08 ----------------------------------------------------------------------------------------------------- 12 Te 1 -5.890192075054966e-01 -5.890192077452899e-01 2.39793e-10 4.15986e-09 2 -1.775919561686677e-01 -1.775919562448394e-01 7.61717e-11 1.74612e-09 3 -2.399404635824902e-01 -2.399404635328714e-01 4.96188e-11 3.11875e-09 ----------------------------------------------------------------------------------------------------- 13 Te 1 -6.349392578791564e-01 -6.349392586774194e-01 7.98263e-10 7.89997e-09 2 2.059900313567269e-01 2.059900312674857e-01 8.92412e-11 3.63566e-09 3 -8.275980757184116e-01 -8.275980759882563e-01 2.69845e-10 5.56703e-10 ----------------------------------------------------------------------------------------------------- 14 Te 1 -5.881337123783608e-01 -5.881337120069323e-01 3.71428e-10 3.60902e-10 2 -4.450833746471661e-01 -4.450833746271106e-01 2.00555e-11 3.97078e-09 3 6.678752185459197e-01 6.678752188407117e-01 2.94792e-10 1.55364e-09 ----------------------------------------------------------------------------------------------------- 15 Te 1 9.001660673679329e-01 9.001660672259579e-01 1.41975e-10 1.17330e-09 2 1.417391164145590e-01 1.417391164985336e-01 8.39746e-11 3.24643e-09 3 1.870101169648932e-01 1.870101161205350e-01 8.44358e-10 3.62659e-09 ----------------------------------------------------------------------------------------------------- 16 Te 1 6.917040764175857e-01 6.917040765334460e-01 1.15860e-10 8.14430e-09 2 5.744597401432441e-01 5.744597408829369e-01 7.39693e-10 1.60931e-09 3 -2.184368641374272e-01 -2.184368692371151e-01 5.09969e-09 7.99556e-09 ----------------------------------------------------------------------------------------------------- 17 Te 1 8.735291616097214e-01 8.735291598891159e-01 1.72061e-09 6.45205e-09 2 1.077791011523055e+00 1.077791011877701e+00 3.54646e-10 2.91449e-09 3 5.050462102269967e-01 5.050462090134219e-01 1.21357e-09 2.13855e-09 ----------------------------------------------------------------------------------------------------- 18 Te 1 -1.146415263816131e+00 -1.146415264894258e+00 1.07813e-09 1.35899e-09 2 -1.339519568373569e+00 -1.339519568730653e+00 3.57084e-10 1.09021e-09 3 5.511426638481574e-01 5.511426638633840e-01 1.52266e-11 1.07535e-09 ----------------------------------------------------------------------------------------------------- 19 Te 1 -8.807606285914898e-01 -8.807606283199075e-01 2.71582e-10 2.77592e-09 2 1.130651117256184e+00 1.130651118514492e+00 1.25831e-09 1.48143e-09 3 -9.397384689434926e-01 -9.397384684910046e-01 4.52488e-10 2.21349e-09 ----------------------------------------------------------------------------------------------------- 20 Te 1 1.066537623972873e+00 1.066537624067140e+00 9.42664e-11 1.77192e-09 2 -1.001059924322696e+00 -1.001059924987867e+00 6.65171e-10 4.91521e-09 3 -8.795278428611615e-01 -8.795278417055151e-01 1.15565e-09 9.04063e-09 ----------------------------------------------------------------------------------------------------- 21 Te 1 3.793155333874103e-01 3.793155332521782e-01 1.35232e-10 3.10511e-09 2 6.415601053402212e-02 6.415600931820817e-02 1.21581e-09 4.44017e-09 3 2.246560311701049e-01 2.246560307684717e-01 4.01633e-10 4.53653e-09 ----------------------------------------------------------------------------------------------------- 22 Te 1 -2.275637848211445e-01 -2.275637839731680e-01 8.47976e-10 5.90307e-09 2 -2.254143467605934e-01 -2.254143467390667e-01 2.15268e-11 6.73956e-09 3 4.315273180344358e-01 4.315273189885445e-01 9.54109e-10 7.45992e-09 ----------------------------------------------------------------------------------------------------- 23 Te 1 -1.272064526501902e+00 -1.272064526103009e+00 3.98893e-10 2.86283e-09 2 1.242259016918032e+00 1.242259016770321e+00 1.47711e-10 5.17105e-09 3 -5.477863957474237e-01 -5.477863956658963e-01 8.15275e-11 1.31322e-09 ----------------------------------------------------------------------------------------------------- 24 Te 1 1.479369642075972e+00 1.479369640327336e+00 1.74864e-09 9.51661e-09 2 -1.010912765185270e+00 -1.010912766054950e+00 8.69680e-10 1.53594e-08 3 2.237560920911867e-01 2.237560915667863e-01 5.24400e-10 1.39148e-08 ----------------------------------------------------------------------------------------------------- 25 Te 1 -1.152186481059220e+00 -1.152186480406061e+00 6.53159e-10 1.67496e-09 2 3.486925990656629e-01 3.486925985648282e-01 5.00835e-10 3.22820e-09 3 9.253179016270366e-01 9.253179007383262e-01 8.88710e-10 7.34614e-09 ----------------------------------------------------------------------------------------------------- 26 Te 1 -1.835918839779446e-01 -1.835918860476639e-01 2.06972e-09 2.24713e-09 2 1.793292762120715e+00 1.793292762295468e+00 1.74754e-10 2.14338e-09 3 8.209427314700937e-01 8.209427307514942e-01 7.18600e-10 3.83799e-09 ----------------------------------------------------------------------------------------------------- 27 Te 1 -5.025545394662241e-01 -5.025545383184111e-01 1.14781e-09 3.06950e-09 2 2.938887625596242e-01 2.938887620905976e-01 4.69027e-10 5.45157e-10 3 1.158554111949667e+00 1.158554111937562e+00 1.21048e-11 7.74837e-09 ----------------------------------------------------------------------------------------------------- 28 Te 1 6.435222416183867e-01 6.435222415055417e-01 1.12845e-10 1.01969e-09 2 -9.881889101415329e-01 -9.881889104745348e-01 3.33002e-10 1.19627e-09 3 -9.042124024801401e-01 -9.042124018151296e-01 6.65010e-10 8.99976e-09 ----------------------------------------------------------------------------------------------------- 29 Te 1 1.763262839455658e+00 1.763262837997148e+00 1.45851e-09 3.84234e-09 2 3.837115252735936e-01 3.837115259572465e-01 6.83653e-10 1.08797e-08 3 3.295441853025525e-01 3.295441860701578e-01 7.67605e-10 2.08920e-09 ----------------------------------------------------------------------------------------------------- 30 Te 1 -1.179104911064809e+00 -1.179104909242849e+00 1.82196e-09 6.31834e-09 2 -6.971378409329024e-01 -6.971378404414958e-01 4.91407e-10 5.28975e-10 3 9.345784937148627e-01 9.345784944528576e-01 7.37995e-10 6.54461e-09 ----------------------------------------------------------------------------------------------------- 31 Te 1 -1.069209233141855e+00 -1.069209231656568e+00 1.48529e-09 2.31302e-09 2 4.666119836780775e-01 4.666119842582965e-01 5.80219e-10 1.48671e-08 3 -1.174239644639316e+00 -1.174239643829936e+00 8.09380e-10 3.56756e-09 ----------------------------------------------------------------------------------------------------- 32 Te 1 9.062435814684291e-01 9.062435804191564e-01 1.04927e-09 3.75766e-09 2 -7.557989217408891e-01 -7.557989217830080e-01 4.21189e-11 2.46355e-06 * 3 -5.982452638801544e-01 -5.982452643921841e-01 5.12030e-10 1.27902e-08 ----------------------------------------------------------------------------------------------------- * 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 = 8, direction = 2: |F_model - F_numer| error = ----------------------- = 4.03914e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cd Te | a0 = 4.75497479436 | (Configuration in file "config-CdTe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 1.505267336303735e-01 1.505267336616357e-01 3.12622e-11 5.09372e-09 2 1.660108211884967e-01 1.660108211020304e-01 8.64663e-11 3.91448e-10 3 1.329910236616124e-01 1.329910236537869e-01 7.82546e-12 1.12835e-09 ----------------------------------------------------------------------------------------------------- 2 Te 1 -1.421440218253398e+00 -1.421440218513924e+00 2.60526e-10 6.60602e-10 2 -8.990221440324541e-01 -8.990221429288294e-01 1.10362e-09 2.75832e-09 3 -1.512524511378099e+00 -1.512524512216328e+00 8.38228e-10 4.20392e-09 ----------------------------------------------------------------------------------------------------- 3 Te 1 4.045229762453848e-01 4.045229763164945e-01 7.11097e-11 1.52633e-09 2 -1.283567527876715e+00 -1.283567527894099e+00 1.73837e-11 3.99973e-09 3 -3.547824478902626e-01 -3.547824473886670e-01 5.01596e-10 3.01045e-09 ----------------------------------------------------------------------------------------------------- 4 Cd 1 1.256465474039982e-01 1.256465475557825e-01 1.51784e-10 2.62715e-09 2 4.528735449505503e-01 4.528735443719842e-01 5.78566e-10 1.19065e-09 3 -3.334998368318746e-02 -3.334998383674921e-02 1.53562e-10 6.23430e-09 ----------------------------------------------------------------------------------------------------- 5 Cd 1 -6.728373744587365e-02 -6.728373775082462e-02 3.04951e-10 1.14135e-09 2 4.271554145019749e-01 4.271554145143044e-01 1.23296e-11 1.31927e-09 3 2.918124499800248e-01 2.918124505894181e-01 6.09393e-10 2.62247e-09 ----------------------------------------------------------------------------------------------------- 6 Te 1 2.291404346164231e-02 2.291404691902817e-02 3.45739e-09 5.34562e-09 2 -1.581954668207390e-01 -1.581954648183964e-01 2.00234e-09 4.15478e-09 3 5.501467409272651e-01 5.501467424943419e-01 1.56708e-09 4.68456e-09 ----------------------------------------------------------------------------------------------------- 7 Cd 1 -5.652532099725981e-02 -5.652532150378330e-02 5.06523e-10 1.05261e-09 2 -1.590446597829315e-01 -1.590446599245955e-01 1.41664e-10 2.96334e-09 3 -2.503135980252165e-01 -2.503135987903701e-01 7.65154e-10 4.82116e-09 ----------------------------------------------------------------------------------------------------- 8 Te 1 -5.308608555768421e-02 -5.308608766420715e-02 2.10652e-09 1.78962e-08 2 -1.005382995614458e+00 -1.005382995764112e+00 1.49655e-10 1.62375e-09 3 5.765358791089941e-01 5.765358842966709e-01 5.18768e-09 1.43583e-08 ----------------------------------------------------------------------------------------------------- 9 Cd 1 4.554582402346901e-01 4.554582402921116e-01 5.74215e-11 4.47259e-10 2 3.855808797847112e-01 3.855808800341691e-01 2.49458e-10 2.02268e-09 3 2.645367806680735e-01 2.645367804977546e-01 1.70319e-10 9.20337e-09 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.173248736400401e+00 -1.173248736532993e+00 1.32591e-10 6.00991e-09 2 7.706487187128562e-01 7.706487191164413e-01 4.03585e-10 4.94384e-10 3 -1.100901002567195e+00 -1.100901002967028e+00 3.99832e-10 3.13745e-09 ----------------------------------------------------------------------------------------------------- 11 Te 1 -2.809192949599336e+00 -2.809192949453826e+00 1.45511e-10 1.16229e-08 2 -3.951863905969462e-01 -3.951863906541307e-01 5.71845e-11 1.69240e-08 3 1.543433447008913e+00 1.543433450809297e+00 3.80038e-09 3.95740e-09 ----------------------------------------------------------------------------------------------------- 12 Cd 1 2.730859247094888e-01 2.730859251098907e-01 4.00402e-10 1.10056e-08 2 -7.787028522139811e-01 -7.787028519973402e-01 2.16641e-10 1.01883e-09 3 2.687098930079055e-01 2.687098929293506e-01 7.85549e-11 1.29490e-09 ----------------------------------------------------------------------------------------------------- 13 Cd 1 1.800142345089138e+00 1.800142344462352e+00 6.26786e-10 5.25802e-10 2 3.117504622704534e-01 3.117504610578750e-01 1.21258e-09 5.52605e-10 3 -2.035618143863043e+00 -2.035618144029651e+00 1.66608e-10 8.82051e-10 ----------------------------------------------------------------------------------------------------- 14 Cd 1 -1.843940731855715e-02 -1.843940671217404e-02 6.06383e-10 1.59097e-09 2 -4.691797741064124e-01 -4.691797740401350e-01 6.62774e-11 9.57881e-10 3 4.520586290971541e-01 4.520586288923005e-01 2.04854e-10 2.05373e-09 ----------------------------------------------------------------------------------------------------- 15 Te 1 1.128856993293407e+00 1.128856993590600e+00 2.97193e-10 5.52265e-09 2 7.497327179191741e-01 7.497327192604311e-01 1.34126e-09 5.81496e-09 3 -6.170044264429427e-01 -6.170044241830984e-01 2.25984e-09 1.16684e-08 ----------------------------------------------------------------------------------------------------- 16 Cd 1 1.401308800350746e+00 1.401308801025694e+00 6.74948e-10 2.20688e-09 2 1.395855497330323e+00 1.395855497263703e+00 6.66198e-11 2.52698e-09 3 4.738131673555565e-01 4.738131673397775e-01 1.57790e-11 2.18220e-09 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -7.258907518249033e-01 -7.258907515818650e-01 2.43038e-10 2.91075e-09 2 -3.767363371221040e-01 -3.767363372157982e-01 9.36942e-11 3.32795e-09 3 -4.062234694661598e-01 -4.062234689843663e-01 4.81793e-10 3.48234e-09 ----------------------------------------------------------------------------------------------------- 18 Te 1 7.912275792745866e-01 7.912275787276959e-01 5.46891e-10 2.22629e-08 * 2 8.500513340553925e-01 8.500513344591815e-01 4.03789e-10 6.47891e-10 3 2.765967789093228e-02 2.765967840105362e-02 5.10121e-10 3.71763e-09 ----------------------------------------------------------------------------------------------------- 19 Cd 1 5.443722356314469e-01 5.443722355753200e-01 5.61269e-11 2.03098e-09 2 -6.258352908829989e-01 -6.258352914696432e-01 5.86644e-10 1.77836e-09 3 6.367957263431568e-01 6.367957261653560e-01 1.77801e-10 2.51587e-09 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -7.391089978140605e-01 -7.391089977524110e-01 6.16495e-11 5.90671e-09 2 -4.132886209115114e-01 -4.132886207780884e-01 1.33423e-10 5.66713e-09 3 8.191501535140597e-01 8.191501544018989e-01 8.87839e-10 1.36189e-09 ----------------------------------------------------------------------------------------------------- 21 Te 1 6.639659347768875e-01 6.639659346749036e-01 1.01984e-10 2.23065e-09 2 -3.495671981243964e-01 -3.495671983465408e-01 2.22144e-10 2.25392e-09 3 3.440431979418436e-01 3.440431985215590e-01 5.79715e-10 5.61795e-09 ----------------------------------------------------------------------------------------------------- 22 Cd 1 9.789799075108833e-01 9.789799083256647e-01 8.14781e-10 7.62188e-09 2 -7.449742590226240e-01 -7.449742594898663e-01 4.67242e-10 2.98641e-09 3 7.751928079934494e-01 7.751928070621753e-01 9.31274e-10 6.01147e-09 ----------------------------------------------------------------------------------------------------- 23 Te 1 -9.271679777836116e-01 -9.271679778712297e-01 8.76181e-11 8.76806e-10 2 6.136069263527002e-01 6.136069265782996e-01 2.25599e-10 9.19047e-10 3 -8.225536007420826e-01 -8.225536007404524e-01 1.63025e-12 1.79665e-09 ----------------------------------------------------------------------------------------------------- 24 Cd 1 2.661552934320420e-01 2.661552935777241e-01 1.45682e-10 2.21560e-09 2 -7.458328241178839e-01 -7.458328240610268e-01 5.68571e-11 2.83444e-08 * 3 2.326311084128521e-01 2.326311086135128e-01 2.00661e-10 2.77299e-09 ----------------------------------------------------------------------------------------------------- 25 Te 1 -9.023151651936873e-01 -9.023151653842568e-01 1.90570e-10 8.13906e-09 2 1.362014036998185e+00 1.362014037119644e+00 1.21459e-10 1.74889e-08 3 -5.033973214078263e-01 -5.033973213490671e-01 5.87592e-11 1.61480e-09 ----------------------------------------------------------------------------------------------------- 26 Te 1 -8.755169389002769e-01 -8.755169395821405e-01 6.81864e-10 3.25468e-09 2 6.789423795790036e-01 6.789423794204342e-01 1.58569e-10 3.65894e-09 3 7.189880829389756e-01 7.189880812717657e-01 1.66721e-09 5.81273e-09 ----------------------------------------------------------------------------------------------------- 27 Cd 1 2.463474518380477e-01 2.463474511738100e-01 6.64238e-10 6.14730e-10 2 4.901334026562181e-01 4.901334031006072e-01 4.44389e-10 1.31891e-09 3 4.017232448695768e-01 4.017232450101794e-01 1.40603e-10 6.02130e-09 ----------------------------------------------------------------------------------------------------- 28 Te 1 6.373192194419266e-01 6.373192191316609e-01 3.10266e-10 9.81451e-10 2 -6.075042972245551e-01 -6.075042971395314e-01 8.50238e-11 1.77055e-09 3 -9.693980359495851e-01 -9.693980358488966e-01 1.00688e-10 2.60475e-09 ----------------------------------------------------------------------------------------------------- 29 Te 1 2.620468282594381e-02 2.620467920735802e-02 3.61859e-09 3.52532e-09 2 6.712256920430059e-01 6.712256940704021e-01 2.02740e-09 5.91026e-09 3 2.331872750938413e-01 2.331872755552547e-01 4.61413e-10 2.64290e-08 * ----------------------------------------------------------------------------------------------------- 30 Te 1 -6.317325260101158e-01 -6.317325252598184e-01 7.50297e-10 7.28755e-09 2 -5.760281984276778e-01 -5.760281986669563e-01 2.39278e-10 5.72450e-10 3 3.227087883919963e-01 3.227087884329423e-01 4.09459e-11 4.85910e-09 ----------------------------------------------------------------------------------------------------- 31 Te 1 -3.940323261431179e-01 -3.940323262060358e-01 6.29179e-11 2.96898e-09 2 1.048944460107575e+00 1.048944459267221e+00 8.40354e-10 2.10035e-09 3 3.202498530524648e-01 3.202498534917205e-01 4.39256e-10 4.58241e-09 ----------------------------------------------------------------------------------------------------- 32 Te 1 8.779462300916496e-01 8.779462301549714e-01 6.33218e-11 2.09747e-09 2 -7.864774515722206e-01 -7.864774510222177e-01 5.50003e-10 3.45994e-10 3 -7.803013858430482e-01 -7.803013854022715e-01 4.40777e-10 4.97258e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 1.50885e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.50885e-07 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.50885e-07 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.