!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 Supported species : Mo Se random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mo | a0 = 3.8827133178710938 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -8.783696480758166e-01 -8.783696480789165e-01 3.09985e-12 4.59315e-11 2 -5.801559465340005e-02 -5.801559465292306e-02 4.76993e-13 1.47677e-11 3 -2.535130033851594e+00 -2.535130033851342e+00 2.51799e-13 1.38734e-10 ----------------------------------------------------------------------------------------------------- 2 Mo 1 -6.695379309072994e-01 -6.695379309097237e-01 2.42428e-12 1.66307e-11 2 1.328314231200330e+00 1.328314231196294e+00 4.03633e-12 6.91824e-11 3 4.407880132980402e-01 4.407880132968824e-01 1.15780e-12 1.25672e-11 ----------------------------------------------------------------------------------------------------- 3 Mo 1 4.201950582758172e+00 4.201950582778590e+00 2.04183e-11 8.30918e-11 2 -1.410748122661456e+00 -1.410748122658490e+00 2.96563e-12 9.81586e-11 3 1.518230736574261e+00 1.518230736585060e+00 1.07994e-11 5.83851e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -8.356694214763761e-01 -8.356694214808462e-01 4.47009e-12 2.59025e-11 2 2.783054836593104e+00 2.783054836564819e+00 2.82849e-11 7.96425e-11 3 1.225059956136812e+00 1.225059956111797e+00 2.50149e-11 5.46256e-11 ----------------------------------------------------------------------------------------------------- 5 Mo 1 5.636068271638637e-01 5.636068271605920e-01 3.27172e-12 4.58802e-11 2 3.035519339519228e-01 3.035519339537845e-01 1.86168e-12 1.85341e-10 3 1.225350716448243e+00 1.225350716441744e+00 6.49880e-12 3.32465e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.587363762453937e+00 -1.587363762468572e+00 1.46347e-11 2.86979e-11 2 6.692953133687413e-01 6.692953133703033e-01 1.56208e-12 7.99971e-12 3 1.160063375044680e+00 1.160063375056839e+00 1.21585e-11 3.56166e-11 ----------------------------------------------------------------------------------------------------- 7 Mo 1 1.999594758184013e+00 1.999594758183570e+00 4.42757e-13 3.66260e-11 2 -5.129988552896226e+00 -5.129988552914597e+00 1.83711e-11 1.04548e-10 3 -6.891424521522457e+00 -6.891424521518058e+00 4.39915e-12 9.51044e-11 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -5.484844251184879e+00 -5.484844251243210e+00 5.83311e-11 2.09169e-10 2 -2.092345038728062e+00 -2.092345038698822e+00 2.92406e-11 1.78034e-10 3 -1.166690802722395e+00 -1.166690802701712e+00 2.06830e-11 1.02311e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -2.697978824109438e+00 -2.697978824095764e+00 1.36748e-11 1.46673e-10 2 -2.316179514662012e+00 -2.316179514646017e+00 1.59943e-11 7.67808e-11 3 -3.922744103749552e+00 -3.922744103744319e+00 5.23315e-12 2.75545e-10 ----------------------------------------------------------------------------------------------------- 10 Mo 1 -1.348935080865104e+00 -1.348935080866738e+00 1.63358e-12 9.25942e-11 2 2.367655454913612e+00 2.367655454912382e+00 1.23013e-12 1.04476e-10 3 -2.393386197121886e+00 -2.393386197107742e+00 1.41438e-11 1.27556e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 9.973039102511244e-01 9.973039102513429e-01 2.18492e-13 5.80636e-12 2 -4.167379614327844e+00 -4.167379614322909e+00 4.93472e-12 1.10242e-10 3 6.637753610453695e+00 6.637753610426990e+00 2.67049e-11 2.60876e-11 ----------------------------------------------------------------------------------------------------- 12 Mo 1 2.870503650718126e-01 2.870503650727598e-01 9.47242e-13 6.98350e-11 2 1.602083534775219e+00 1.602083534771014e+00 4.20530e-12 1.85798e-11 3 1.111158688393810e+00 1.111158688391944e+00 1.86584e-12 2.00691e-11 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -1.122277449455114e+00 -1.122277449467025e+00 1.19107e-11 3.92355e-11 2 -2.994754323938230e+00 -2.994754323914895e+00 2.33351e-11 1.14256e-10 3 -7.272680147429173e+00 -7.272680147401652e+00 2.75211e-11 7.62315e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -3.687381177671881e-01 -3.687381177742689e-01 7.08084e-12 2.42086e-11 2 2.861880909494810e-01 2.861880909504119e-01 9.30922e-13 2.74967e-11 3 8.986398695137787e-01 8.986398695080793e-01 5.69944e-12 1.31269e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 6.455388192166114e+00 6.455388192124713e+00 4.14015e-11 1.95535e-10 2 -1.470488328974167e+00 -1.470488328973263e+00 9.04388e-13 2.06700e-10 3 1.088112389365857e+00 1.088112389354738e+00 1.11195e-11 9.64213e-11 ----------------------------------------------------------------------------------------------------- 16 Mo 1 1.171364412210882e+00 1.171364412208226e+00 2.65543e-12 1.52283e-10 2 4.318723799379947e+00 4.318723799420871e+00 4.09246e-11 1.57380e-10 3 2.926992425084499e+00 2.926992425085974e+00 1.47571e-12 4.00350e-10 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -1.500771910012286e+00 -1.500771910032193e+00 1.99061e-11 6.78817e-11 2 -8.709284909227615e-01 -8.709284909134328e-01 9.32865e-12 2.44850e-11 3 -2.060993284527727e+00 -2.060993284510921e+00 1.68052e-11 4.50853e-11 ----------------------------------------------------------------------------------------------------- 18 Mo 1 1.686608186589100e+00 1.686608186608794e+00 1.96938e-11 8.85747e-11 2 5.084493065994852e+00 5.084493065991481e+00 3.37064e-12 5.20934e-10 * 3 -2.672850664745244e+00 -2.672850664746587e+00 1.34293e-12 3.94293e-11 ----------------------------------------------------------------------------------------------------- 19 Mo 1 1.370070490222365e+00 1.370070490234381e+00 1.20153e-11 4.37163e-10 2 -2.154659705548469e+00 -2.154659705525887e+00 2.25815e-11 1.79148e-10 3 2.501274417716957e+00 2.501274417765879e+00 4.89218e-11 2.30295e-07 * ----------------------------------------------------------------------------------------------------- 20 Mo 1 1.147050918228478e+00 1.147050918246159e+00 1.76807e-11 9.68514e-11 2 2.471229475270918e+00 2.471229475265692e+00 5.22560e-12 3.92735e-11 3 -8.178732170196336e-03 -8.178732167664408e-03 2.53193e-12 6.21725e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -4.432257037268028e+00 -4.432257037274755e+00 6.72706e-12 8.23812e-11 2 -1.487222657720845e+00 -1.487222657729641e+00 8.79607e-12 3.59222e-11 3 2.917041498484888e+00 2.917041498498864e+00 1.39759e-11 1.45312e-10 ----------------------------------------------------------------------------------------------------- 22 Mo 1 2.801008033069815e+00 2.801008033071720e+00 1.90425e-12 5.36726e-12 2 6.490512992414349e+00 6.490512992409733e+00 4.61586e-12 4.79714e-11 3 4.974470827257909e+00 4.974470827268467e+00 1.05578e-11 1.09747e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.407365433621205e+00 -1.407365433606474e+00 1.47315e-11 8.46101e-12 2 1.310482078210438e+00 1.310482078211712e+00 1.27431e-12 1.56037e-10 3 -8.410745756313939e-01 -8.410745756328637e-01 1.46982e-12 1.14137e-10 ----------------------------------------------------------------------------------------------------- 24 Mo 1 1.200886653952759e+00 1.200886653953529e+00 7.69385e-13 2.45852e-11 2 7.334600472563436e-01 7.334600472602180e-01 3.87435e-12 4.17447e-11 3 -6.479258475485322e-01 -6.479258475509310e-01 2.39875e-12 6.94778e-12 ----------------------------------------------------------------------------------------------------- 25 Mo 1 8.184103866384808e-01 8.184103866306265e-01 7.85427e-12 4.89537e-11 2 -1.369871616696571e+00 -1.369871616701716e+00 5.14455e-12 8.44604e-11 3 1.054118288244298e+00 1.054118288256055e+00 1.17566e-11 5.09040e-10 * ----------------------------------------------------------------------------------------------------- 26 Mo 1 -1.369136762793169e+00 -1.369136762779086e+00 1.40825e-11 1.74473e-10 2 1.632241515737333e+00 1.632241515733754e+00 3.57914e-12 1.17321e-10 3 -3.278226608057569e+00 -3.278226608051457e+00 6.11244e-12 2.10941e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.787547012309557e+00 2.787547012304843e+00 4.71401e-12 3.50247e-10 2 -7.897667244279398e+00 -7.897667244280043e+00 6.44818e-13 2.80656e-10 3 1.133257485257921e+00 1.133257485258762e+00 8.40883e-13 1.27458e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 -3.752828494092566e+00 -3.752828494108022e+00 1.54556e-11 5.04659e-11 2 3.303360393001226e+00 3.303360393003127e+00 1.90115e-12 1.43507e-11 3 -9.314612527644980e-01 -9.314612527648861e-01 3.88134e-13 3.33900e-12 ----------------------------------------------------------------------------------------------------- 29 Mo 1 -5.086764702552318e+00 -5.086764702555970e+00 3.65219e-12 5.59099e-11 2 -2.949362748753106e+00 -2.949362748759770e+00 6.66356e-12 6.62848e-11 3 -7.406538967339353e-01 -7.406538967264763e-01 7.45903e-12 1.87281e-10 ----------------------------------------------------------------------------------------------------- 30 Mo 1 1.068226531397289e+00 1.068226531402939e+00 5.65081e-12 4.93112e-11 2 2.571299634503243e+00 2.571299634504900e+00 1.65690e-12 1.41902e-10 3 5.756738691935233e-01 5.756738691971689e-01 3.64564e-12 5.59285e-11 ----------------------------------------------------------------------------------------------------- 31 Mo 1 2.636416639983108e+00 2.636416640005628e+00 2.25198e-11 4.03375e-11 2 -2.515496732740741e+00 -2.515496732729690e+00 1.10516e-11 3.18896e-11 3 2.480232622059959e+00 2.480232622068185e+00 8.22586e-12 1.52486e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 1.350354926437802e+00 1.350354926439185e+00 1.38378e-12 3.86173e-11 2 1.629161889982221e+00 1.629161889991356e+00 9.13492e-12 8.02248e-09 * 3 1.495201880047017e+00 1.495201880065342e+00 1.83256e-11 2.60638e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 3.09575e-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 = Se | a0 = 4.010436058044434 | (Configuration in file "config-Se.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Se 1 2.184615323678659e+00 2.184615323678026e+00 6.32827e-13 5.59419e-12 2 1.275870922961680e+00 1.275870922964879e+00 3.19811e-12 1.73568e-11 3 1.984991110486363e+00 1.984991110489250e+00 2.88680e-12 4.94491e-11 ----------------------------------------------------------------------------------------------------- 2 Se 1 -1.709998586016119e+00 -1.709998586016508e+00 3.89244e-13 1.52436e-11 2 5.622073731860339e-01 5.622073731869204e-01 8.86513e-13 2.28761e-12 3 8.881932903525195e-01 8.881932903488873e-01 3.63221e-12 1.22728e-11 ----------------------------------------------------------------------------------------------------- 3 Se 1 -1.156308327850695e+00 -1.156308327849886e+00 8.09797e-13 7.85518e-11 2 1.328514128877729e+00 1.328514128877302e+00 4.27214e-13 4.66680e-11 3 -9.441769958566993e-01 -9.441769958560119e-01 6.87450e-13 1.57370e-11 ----------------------------------------------------------------------------------------------------- 4 Se 1 1.263617416056885e+00 1.263617416054421e+00 2.46381e-12 5.19595e-11 2 2.955694767846587e+00 2.955694767846302e+00 2.85105e-13 5.01865e-12 3 -3.209258488287197e+00 -3.209258488287289e+00 9.28146e-14 1.39999e-11 ----------------------------------------------------------------------------------------------------- 5 Se 1 7.670243727793171e-01 7.670243727745997e-01 4.71745e-12 2.16007e-11 2 -1.635360734851512e-01 -1.635360734743741e-01 1.07771e-11 5.15070e-11 3 7.978656404492376e-01 7.978656404531771e-01 3.93952e-12 6.50705e-11 ----------------------------------------------------------------------------------------------------- 6 Se 1 -1.890776229461865e+00 -1.890776229458004e+00 3.86091e-12 4.20279e-11 2 -2.899971902243390e-01 -2.899971902250064e-01 6.67411e-13 1.30297e-11 3 2.566493771915439e+00 2.566493771917775e+00 2.33635e-12 1.93658e-11 ----------------------------------------------------------------------------------------------------- 7 Se 1 -1.979051731343207e+00 -1.979051731337076e+00 6.13110e-12 1.12382e-10 2 2.539701684454384e+00 2.539701684454113e+00 2.71339e-13 2.05578e-11 3 -5.647270904942810e-01 -5.647270904916805e-01 2.60059e-12 1.42588e-11 ----------------------------------------------------------------------------------------------------- 8 Se 1 5.131488684930957e-01 5.131488684924287e-01 6.67022e-13 3.81297e-11 2 -2.621770694638456e+00 -2.621770694643395e+00 4.93872e-12 2.67475e-11 3 2.434511391225579e+00 2.434511391226593e+00 1.01386e-12 3.36713e-11 ----------------------------------------------------------------------------------------------------- 9 Se 1 -6.824781249587146e-01 -6.824781249396619e-01 1.90528e-11 2.90312e-11 2 3.516220659159481e-01 3.516220659116015e-01 4.34663e-12 1.53581e-10 3 6.438895835291095e-01 6.438895835163734e-01 1.27361e-11 6.47428e-11 ----------------------------------------------------------------------------------------------------- 10 Se 1 -1.437213293882596e+00 -1.437213293889598e+00 7.00195e-12 3.04416e-11 2 -2.601948701242828e+00 -2.601948701243027e+00 1.98952e-13 1.73750e-11 3 9.880409184412500e-01 9.880409184367221e-01 4.52782e-12 5.07122e-11 ----------------------------------------------------------------------------------------------------- 11 Se 1 1.432878675982873e+00 1.432878675984093e+00 1.21991e-12 3.20495e-11 2 1.403810256169596e+00 1.403810256180118e+00 1.05220e-11 1.51008e-11 3 2.751304651707100e+00 2.751304651712152e+00 5.05240e-12 2.08651e-11 ----------------------------------------------------------------------------------------------------- 12 Se 1 1.674863410536797e+00 1.674863410523105e+00 1.36917e-11 2.45124e-11 2 -1.849660647222339e+00 -1.849660647223798e+00 1.45817e-12 1.10214e-10 3 -1.677550524952653e+00 -1.677550524949121e+00 3.53251e-12 7.95009e-12 ----------------------------------------------------------------------------------------------------- 13 Se 1 1.814136691015704e+00 1.814136691017806e+00 2.10232e-12 5.35891e-11 2 3.110300119365083e+00 3.110300119364600e+00 4.83169e-13 1.79707e-10 3 -9.904255395976342e-01 -9.904255396083049e-01 1.06707e-11 1.73246e-10 ----------------------------------------------------------------------------------------------------- 14 Se 1 -4.928982523056605e-01 -4.928982523107484e-01 5.08787e-12 3.03652e-11 2 -2.087107922096936e+00 -2.087107922099050e+00 2.11431e-12 8.12030e-11 3 2.161590465908040e+00 2.161590465905907e+00 2.13296e-12 6.50813e-12 ----------------------------------------------------------------------------------------------------- 15 Se 1 -2.098734044945577e+00 -2.098734044946688e+00 1.11111e-12 1.51386e-11 2 6.397593665927755e-01 6.397593665948402e-01 2.06468e-12 1.82644e-11 3 -2.819232759763375e-01 -2.819232759687432e-01 7.59437e-12 2.32208e-11 ----------------------------------------------------------------------------------------------------- 16 Se 1 1.329184925059735e+00 1.329184925087901e+00 2.81661e-11 2.66511e-10 * 2 -1.683697249855150e+00 -1.683697249855248e+00 9.83658e-14 1.17829e-10 3 -2.017323073250623e+00 -2.017323073226344e+00 2.42792e-11 1.94815e-10 ----------------------------------------------------------------------------------------------------- 17 Se 1 2.018468755999555e+00 2.018468756007311e+00 7.75557e-12 2.94378e-11 2 -1.928931215008693e+00 -1.928931215006335e+00 2.35745e-12 2.99556e-11 3 2.901540326072221e+00 2.901540326077746e+00 5.52580e-12 8.59854e-11 ----------------------------------------------------------------------------------------------------- 18 Se 1 2.028040943492344e+00 2.028040943482279e+00 1.00644e-11 1.97655e-11 2 -1.148271485284840e+00 -1.148271485282573e+00 2.26708e-12 1.29046e-10 3 -8.400702734145792e-01 -8.400702734213670e-01 6.78779e-12 5.19097e-11 ----------------------------------------------------------------------------------------------------- 19 Se 1 -4.591594768243181e-01 -4.591594768254066e-01 1.08852e-12 3.17245e-11 2 2.713533032167531e+00 2.713533032167697e+00 1.66533e-13 8.68674e-11 3 -3.060458384645028e+00 -3.060458384644063e+00 9.64562e-13 4.03233e-11 ----------------------------------------------------------------------------------------------------- 20 Se 1 2.164922309358168e+00 2.164922309357316e+00 8.52207e-13 2.95985e-11 2 3.481119476321358e-01 3.481119476332084e-01 1.07253e-12 2.57876e-11 3 -1.386955530228115e+00 -1.386955530231242e+00 3.12705e-12 1.69134e-11 ----------------------------------------------------------------------------------------------------- 21 Se 1 7.950026216283629e-01 7.950026216335957e-01 5.23281e-12 4.24888e-11 2 1.034589099929535e+00 1.034589099918196e+00 1.13385e-11 3.89946e-11 3 2.280513517664142e+00 2.280513517662819e+00 1.32339e-12 1.13327e-10 ----------------------------------------------------------------------------------------------------- 22 Se 1 -9.021731790256515e-01 -9.021731790273536e-01 1.70208e-12 5.23481e-12 2 -2.301294079658656e+00 -2.301294079679562e+00 2.09059e-11 1.14393e-11 3 -9.288284797886871e-01 -9.288284797889860e-01 2.98872e-13 1.35637e-11 ----------------------------------------------------------------------------------------------------- 23 Se 1 -1.727092656619379e+00 -1.727092656614602e+00 4.77640e-12 2.37359e-11 2 1.498753878067762e+00 1.498753878074238e+00 6.47593e-12 4.42202e-11 3 -1.569323944743203e+00 -1.569323944740075e+00 3.12816e-12 2.26485e-11 ----------------------------------------------------------------------------------------------------- 24 Se 1 -4.464533950413007e-01 -4.464533950425493e-01 1.24856e-12 1.09542e-11 2 -1.175931185229020e+00 -1.175931185237966e+00 8.94662e-12 3.24305e-10 * 3 -4.672039258775891e-01 -4.672039258835909e-01 6.00175e-12 3.14955e-11 ----------------------------------------------------------------------------------------------------- 25 Se 1 6.828234542092151e-01 6.828234542095809e-01 3.65818e-13 4.99092e-11 2 5.840552749720563e-01 5.840552749718089e-01 2.47469e-13 3.38700e-11 3 4.807242690673084e-02 4.807242690968063e-02 2.94979e-12 5.03093e-11 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.926023328757909e+00 -1.926023328745379e+00 1.25309e-11 7.90583e-11 2 -1.241177487499360e+00 -1.241177487500865e+00 1.50568e-12 1.86333e-10 3 1.913903338810798e+00 1.913903338786860e+00 2.39371e-11 5.00162e-11 ----------------------------------------------------------------------------------------------------- 27 Se 1 -1.592284953424006e+00 -1.592284953410339e+00 1.36666e-11 2.41436e-10 * 2 7.989615723054492e-01 7.989615723056646e-01 2.15383e-13 5.81686e-11 3 -7.907752866211541e-01 -7.907752866222133e-01 1.05915e-12 5.89206e-11 ----------------------------------------------------------------------------------------------------- 28 Se 1 1.938319398116317e+00 1.938319398115729e+00 5.87752e-13 1.94886e-11 2 -1.695040868120633e+00 -1.695040868122081e+00 1.44817e-12 2.90634e-11 3 -3.100296231966447e-01 -3.100296232032139e-01 6.56919e-12 1.60897e-10 ----------------------------------------------------------------------------------------------------- 29 Se 1 -9.799191703320249e-01 -9.799191703259427e-01 6.08225e-12 6.40079e-11 2 2.174661942420382e+00 2.174661942405982e+00 1.44000e-11 4.84470e-11 3 -1.033303695112985e+00 -1.033303695110237e+00 2.74891e-12 7.82585e-11 ----------------------------------------------------------------------------------------------------- 30 Se 1 -1.180325971338325e+00 -1.180325971339568e+00 1.24256e-12 5.17733e-11 2 -1.324610830669234e+00 -1.324610830685482e+00 1.62477e-11 1.67550e-10 3 1.209696872187253e-02 1.209696873682711e-02 1.49546e-11 3.19162e-09 * ----------------------------------------------------------------------------------------------------- 31 Se 1 -5.014373284437963e-01 -5.014373284455113e-01 1.71496e-12 1.14398e-10 2 1.541440876299500e+00 1.541440876303213e+00 3.71281e-12 1.46869e-11 3 -1.009022235407689e+00 -1.009022235412535e+00 4.84657e-12 1.16711e-11 ----------------------------------------------------------------------------------------------------- 32 Se 1 5.552808841641124e-01 5.552808841657317e-01 1.61937e-12 5.67433e-11 2 -2.748612678928541e+00 -2.748612678924466e+00 4.07496e-12 3.05294e-11 3 -1.291651034739292e+00 -1.291651034741616e+00 2.32392e-12 3.27622e-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 = 5, direction = 2: |F_model - F_numer| error = ----------------------- = 6.59005e-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. MIXED STRUCTURE -- Species = Mo Se | a0 = 4.046024172763737 | (Configuration in file "config-MoSe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -3.159644326736541e+00 -3.159644326738678e+00 2.13651e-12 3.86375e-11 2 -6.105241086414780e+00 -6.105241086413873e+00 9.06830e-13 5.84910e-11 3 -8.142091533261802e-01 -8.142091533256413e-01 5.38902e-13 1.31460e-11 ----------------------------------------------------------------------------------------------------- 2 Mo 1 9.274974468612537e-01 9.274974468638640e-01 2.61036e-12 5.65686e-11 2 -1.307043269775726e+00 -1.307043269778020e+00 2.29394e-12 1.01328e-09 * 3 1.235665480985174e+00 1.235665480985599e+00 4.24993e-13 6.92524e-11 ----------------------------------------------------------------------------------------------------- 3 Se 1 -4.319557131992620e+00 -4.319557131994205e+00 1.58451e-12 1.11092e-10 2 -2.408559198038164e+00 -2.408559198035473e+00 2.69162e-12 4.87206e-11 3 -1.967113473711822e+00 -1.967113473713927e+00 2.10476e-12 3.12896e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 6.862299632145511e-01 6.862299632043453e-01 1.02058e-11 1.00116e-10 2 4.659863045672479e+00 4.659863045668793e+00 3.68594e-12 1.45031e-11 3 3.712979382467080e+00 3.712979382470202e+00 3.12195e-12 4.50173e-12 ----------------------------------------------------------------------------------------------------- 5 Se 1 4.331737698175129e+00 4.331737698168615e+00 6.51390e-12 7.45697e-11 2 -1.531577881500444e+00 -1.531577881504937e+00 4.49307e-12 1.48193e-10 3 -3.440417458919314e-01 -3.440417458906869e-01 1.24456e-12 1.80196e-11 ----------------------------------------------------------------------------------------------------- 6 Se 1 -1.561619701972963e+00 -1.561619701971709e+00 1.25477e-12 4.76743e-11 2 2.302295435942939e-01 2.302295435906727e-01 3.62127e-12 5.86726e-11 3 -1.476415511210245e+00 -1.476415511214653e+00 4.40825e-12 3.80103e-11 ----------------------------------------------------------------------------------------------------- 7 Se 1 -6.739871347759036e-01 -6.739871347777455e-01 1.84197e-12 1.81856e-11 2 -1.385674879659989e+00 -1.385674879665687e+00 5.69877e-12 1.94487e-11 3 2.750041116093644e+00 2.750041116104956e+00 1.13118e-11 3.92872e-11 ----------------------------------------------------------------------------------------------------- 8 Se 1 1.109749876601481e+00 1.109749876607302e+00 5.82134e-12 3.15847e-11 2 2.991031903515144e+00 2.991031903510677e+00 4.46621e-12 2.66467e-11 3 -5.477948583876877e-01 -5.477948583862927e-01 1.39500e-12 8.51950e-11 ----------------------------------------------------------------------------------------------------- 9 Se 1 1.373814534449025e+00 1.373814534447663e+00 1.36202e-12 3.28388e-11 2 8.731222474735048e-01 8.731222474816374e-01 8.13261e-12 8.77221e-12 3 1.641934796578257e+00 1.641934796575049e+00 3.20743e-12 7.10676e-12 ----------------------------------------------------------------------------------------------------- 10 Se 1 -4.669866930775889e-01 -4.669866930652977e-01 1.22912e-11 1.50732e-10 2 -8.394635587136019e-01 -8.394635587199160e-01 6.31406e-12 4.30125e-11 3 1.187899405057318e+00 1.187899405055366e+00 1.95244e-12 3.35389e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -2.035643861777569e+00 -2.035643860884274e+00 8.93295e-10 5.41811e-09 * 2 -6.762589732846747e-01 -6.762589764269132e-01 3.14224e-09 5.09297e-09 * 3 9.426516960346810e-01 9.426516978039865e-01 1.76931e-09 3.25821e-09 * ----------------------------------------------------------------------------------------------------- 12 Se 1 9.524851164388360e-01 9.524851164414906e-01 2.65454e-12 2.66850e-11 2 -1.824700971699958e+00 -1.824700971701663e+00 1.70508e-12 3.32108e-11 3 3.979305377509206e-01 3.979305377574325e-01 6.51190e-12 2.15623e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 1.069708588289851e+00 1.069708588291028e+00 1.17617e-12 6.56466e-11 2 1.592172085683780e+00 1.592172085690001e+00 6.22058e-12 1.94391e-10 3 1.226766279397200e+00 1.226766279393062e+00 4.13758e-12 4.39662e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 3.040874629553052e+00 3.040874629555925e+00 2.87281e-12 2.59931e-10 2 4.263170285145213e+00 4.263170285164960e+00 1.97469e-11 1.45652e-10 3 -3.023470159731807e+00 -3.023470159730441e+00 1.36691e-12 7.99139e-12 ----------------------------------------------------------------------------------------------------- 15 Se 1 4.663020510508470e+00 4.663020510496038e+00 1.24318e-11 7.21654e-11 2 -5.839377034551470e+00 -5.839377034555688e+00 4.21796e-12 6.23155e-11 3 7.536213732755369e-01 7.536213732735655e-01 1.97142e-12 3.55315e-11 ----------------------------------------------------------------------------------------------------- 16 Mo 1 -8.668395128848198e+00 -8.668395128872971e+00 2.47731e-11 4.65830e-10 * 2 5.276511640464180e+00 5.276511640468598e+00 4.41869e-12 4.31610e-11 3 -2.400985782365118e+00 -2.400985782386953e+00 2.18345e-11 6.42366e-11 ----------------------------------------------------------------------------------------------------- 17 Mo 1 1.158617862363295e+00 1.158617862369040e+00 5.74496e-12 2.69207e-12 2 -1.037047359599237e+00 -1.037047359597668e+00 1.56919e-12 9.06149e-10 * 3 -2.589230993075305e+00 -2.589230993077115e+00 1.81011e-12 2.59259e-11 ----------------------------------------------------------------------------------------------------- 18 Se 1 -1.993732787307102e+00 -1.993732787295937e+00 1.11655e-11 5.41338e-11 2 2.594471656529846e+00 2.594471656530819e+00 9.72555e-13 3.23732e-11 3 2.151794067093767e+00 2.151794067088055e+00 5.71188e-12 1.02597e-10 ----------------------------------------------------------------------------------------------------- 19 Mo 1 -2.185849691492334e+00 -2.185849691498878e+00 6.54410e-12 4.31761e-11 2 3.230387798811623e-01 3.230387799012011e-01 2.00389e-11 1.48698e-10 3 7.155176603140026e-02 7.155176604408831e-02 1.26880e-11 4.61030e-11 ----------------------------------------------------------------------------------------------------- 20 Mo 1 1.623537339740142e+00 1.623537339721562e+00 1.85800e-11 2.82504e-10 2 1.884172225334413e+00 1.884172225332977e+00 1.43596e-12 2.24312e-11 3 9.769606286511834e-01 9.769606286674448e-01 1.62614e-11 7.43532e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 1.789297456990963e+00 1.789297456983779e+00 7.18359e-12 1.00116e-10 2 -1.291196339577449e+00 -1.291196339583627e+00 6.17861e-12 2.42573e-11 3 -4.074279545893092e+00 -4.074279545891560e+00 1.53211e-12 3.31610e-11 ----------------------------------------------------------------------------------------------------- 22 Se 1 -9.778104064802631e-03 -9.778104062484911e-03 2.31772e-12 3.60792e-11 2 -1.311300571192156e+00 -1.311300571238305e+00 4.61495e-11 8.72467e-11 3 -1.367311296030898e+00 -1.367311296026102e+00 4.79616e-12 2.33742e-11 ----------------------------------------------------------------------------------------------------- 23 Se 1 2.265693943151119e+00 2.265693943149006e+00 2.11298e-12 8.13292e-11 2 -2.336607047332681e+00 -2.336607047333391e+00 7.10099e-13 3.91984e-11 3 -1.423848742066525e-01 -1.423848742091711e-01 2.51860e-12 8.93918e-11 ----------------------------------------------------------------------------------------------------- 24 Mo 1 -2.811319180971338e+00 -2.811319180972091e+00 7.53619e-13 5.23133e-11 2 3.275849719069272e+00 3.275849719069877e+00 6.04850e-13 3.70410e-11 3 1.359526922337232e+00 1.359526922338054e+00 8.21787e-13 9.93705e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 1.646475949959014e+00 1.646475949958339e+00 6.75460e-13 6.42952e-12 2 1.868530910715764e-02 1.868530908209191e-02 2.50657e-11 8.66500e-11 3 -3.589627063027938e+00 -3.589627063038959e+00 1.10214e-11 1.22765e-10 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.308119229708861e+00 -1.308119229703564e+00 5.29732e-12 1.64741e-10 2 -1.388950195514585e+00 -1.388950195519888e+00 5.30309e-12 1.20447e-10 3 -4.115879427945177e-01 -4.115879427840842e-01 1.04335e-11 2.98923e-11 ----------------------------------------------------------------------------------------------------- 27 Se 1 -9.363816059322049e-01 -9.363816059400270e-01 7.82208e-12 3.92946e-11 2 -8.865998841513563e-01 -8.865998842169898e-01 6.56335e-11 3.04180e-10 3 -5.427932285675491e-01 -5.427932285712921e-01 3.74301e-12 2.92389e-11 ----------------------------------------------------------------------------------------------------- 28 Mo 1 1.572528736000487e+00 1.572528736000578e+00 9.03722e-14 4.29385e-11 2 6.809072170485109e-01 6.809072170450789e-01 3.43192e-12 1.30529e-11 3 8.321392794090785e-01 8.321392794186728e-01 9.59433e-12 1.44148e-10 ----------------------------------------------------------------------------------------------------- 29 Se 1 -1.115555595814564e+00 -1.115555595816126e+00 1.56208e-12 7.25075e-10 * 2 -2.358498686137458e+00 -2.358498686133769e+00 3.68905e-12 1.02773e-10 3 1.687923346520389e+00 1.687923346524468e+00 4.07874e-12 2.25009e-11 ----------------------------------------------------------------------------------------------------- 30 Mo 1 2.892024356797982e+00 2.892024353456548e+00 3.34143e-09 1.76505e-08 * 2 1.784336190723985e+00 1.784336190139188e+00 5.84796e-10 6.60826e-09 * 3 2.392997970191812e+00 2.392997968898285e+00 1.29353e-09 3.97013e-09 * ----------------------------------------------------------------------------------------------------- 31 Mo 1 -5.098577333261639e-01 -5.098577333309544e-01 4.79050e-12 6.08921e-11 2 2.415045904592510e+00 2.415045904598398e+00 5.88773e-12 1.68742e-10 3 -7.146301444821224e-01 -7.146301444817447e-01 3.77698e-13 3.75739e-11 ----------------------------------------------------------------------------------------------------- 32 Se 1 6.531338987041039e-01 6.531338987080432e-01 3.93929e-12 4.80915e-12 2 -3.345108166917010e-01 -3.345108166957641e-01 4.06308e-12 7.31980e-11 3 6.834917248281795e-01 6.834917248279905e-01 1.89071e-13 3.04109e-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 = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 1.34147e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.34147e-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 1.34147e-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.