!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhouWardFoster_2015_CuH__SM_404135993060_000 Supported species : Cu H 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 = Cu | a0 = 3.61954307556 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 3.801204169627151e-01 3.801204175505983e-01 5.87883e-10 2.03423e-09 2 1.402837975107568e-01 1.402837975217113e-01 1.09545e-11 9.45917e-10 3 -2.795839602719244e-01 -2.795839601683363e-01 1.03588e-10 2.13150e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.603711450100499e-01 -5.603711449847819e-01 2.52680e-11 1.30938e-09 2 1.354829190606154e+00 1.354829190546990e+00 5.91647e-11 3.37788e-09 3 8.580380587763168e-01 8.580380593330001e-01 5.56683e-10 2.56722e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 6.498967006477258e-01 6.498967017409787e-01 1.09325e-09 2.29231e-09 2 4.895524425628855e-01 4.895524431060770e-01 5.43191e-10 2.76547e-09 3 1.306068825262678e+00 1.306068825640455e+00 3.77777e-10 8.46333e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.381530945177245e-01 6.381530941291530e-01 3.88572e-10 2.90876e-09 2 3.987381560739291e-01 3.987381564015665e-01 3.27637e-10 4.23638e-09 3 9.871912491777879e-01 9.871912487058895e-01 4.71898e-10 4.57980e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 7.294340083298408e-01 7.294340084293762e-01 9.95354e-11 1.13977e-09 2 4.629466026344315e-01 4.629466026324286e-01 2.00295e-12 1.56221e-10 3 3.030443461631940e-01 3.030443462432322e-01 8.00382e-11 3.69366e-08 * ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.103380125540156e+00 -1.103380125679801e+00 1.39645e-10 1.82520e-09 2 6.341354399841150e-01 6.341354397082848e-01 2.75830e-10 2.27124e-08 * 3 9.116449710160288e-01 9.116449709890355e-01 2.69933e-11 1.29820e-08 ----------------------------------------------------------------------------------------------------- 7 Cu 1 4.296011122481331e-01 4.296011131918942e-01 9.43761e-10 3.30245e-09 2 -1.431713690168490e+00 -1.431713689522039e+00 6.46451e-10 4.10599e-09 3 -1.848315892509490e+00 -1.848315892847320e+00 3.37830e-10 4.57969e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.087501747270923e+00 -2.087501746088906e+00 1.18202e-09 2.46842e-09 2 -1.100734785182530e+00 -1.100734785216687e+00 3.41569e-11 6.53723e-09 3 -4.612644181606462e-01 -4.612644179086334e-01 2.52013e-10 2.68819e-08 * ----------------------------------------------------------------------------------------------------- 9 Cu 1 3.112038620449950e-01 3.112038621032777e-01 5.82827e-11 3.25364e-10 2 -1.531049192892304e+00 -1.531049192678011e+00 2.14292e-10 5.56970e-09 3 -9.039352573067200e-01 -9.039352573042866e-01 2.43339e-12 6.86674e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -7.680447773849337e-01 -7.680447777557996e-01 3.70866e-10 2.55742e-09 2 6.264175879488265e-01 6.264175882178296e-01 2.69003e-10 1.52264e-08 3 -8.261073408471009e-01 -8.261073409161993e-01 6.90984e-11 2.38808e-08 * ----------------------------------------------------------------------------------------------------- 11 Cu 1 -2.171863668016176e-01 -2.171863675787011e-01 7.77084e-10 4.46628e-09 2 -1.782687839364949e+00 -1.782687839712559e+00 3.47609e-10 2.71828e-09 3 6.813071041484787e-01 6.813071032969747e-01 8.51504e-10 1.97195e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.458713516180709e-01 3.458713515554395e-01 6.26314e-11 9.38973e-10 2 9.661938163314806e-01 9.661938152606548e-01 1.07083e-09 9.20545e-09 3 1.061029597064553e+00 1.061029597836849e+00 7.72296e-10 1.95037e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -5.520946369649987e-01 -5.520946375290352e-01 5.64036e-10 2.35367e-09 2 -2.201251356620755e+00 -2.201251356189858e+00 4.30897e-10 5.76880e-09 3 -2.635675932785464e+00 -2.635675929375593e+00 3.40987e-09 1.13336e-08 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -1.601515084689518e-01 -1.601515076189304e-01 8.50021e-10 8.78208e-09 2 2.197361101611034e-01 2.197361097893537e-01 3.71750e-10 5.65007e-10 3 1.506075731998437e-01 1.506075728036690e-01 3.96175e-10 1.73559e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.609423275839271e+00 2.609423275803676e+00 3.55951e-11 9.79759e-09 2 -6.671826601593882e-01 -6.671826626079559e-01 2.44857e-09 9.62627e-09 3 9.011183981137155e-01 9.011183988843311e-01 7.70616e-10 3.66993e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 9.269733867314687e-01 9.269733862761228e-01 4.55346e-10 2.74888e-09 2 2.225749315650071e+00 2.225749315835945e+00 1.85874e-10 2.47103e-09 3 1.181567393265388e+00 1.181567392358934e+00 9.06454e-10 1.06714e-08 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -5.853063224196194e-01 -5.853063216090050e-01 8.10614e-10 8.15182e-10 2 3.650396596790508e-01 3.650396595423566e-01 1.36694e-10 7.57814e-10 3 -1.266120787378956e+00 -1.266120787262325e+00 1.16630e-10 1.29959e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 9.244081418925010e-01 9.244081415502936e-01 3.42207e-10 1.53038e-08 2 2.256856966062312e+00 2.256856966769376e+00 7.07064e-10 1.83362e-10 3 -1.188086200669761e+00 -1.188086200765360e+00 9.55995e-11 8.34251e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.385984640828843e+00 1.385984640138459e+00 6.90384e-10 7.31291e-08 * 2 -8.165998917916629e-01 -8.165998915193896e-01 2.72273e-10 1.32793e-09 3 1.309478740147483e+00 1.309478740259258e+00 1.11775e-10 8.43343e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.942238833291946e-01 5.942238833161737e-01 1.30209e-11 3.25465e-09 2 1.402698186202082e+00 1.402698185940479e+00 2.61603e-10 3.65294e-09 3 -6.978704274604572e-01 -6.978704276936474e-01 2.33190e-10 1.90104e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.520433699673663e+00 -1.520433701390577e+00 1.71691e-09 8.04480e-09 2 3.226017378295515e-02 3.226017312411559e-02 6.58840e-10 5.94749e-08 * 3 1.789654142116382e-01 1.789654136320447e-01 5.79594e-10 5.64229e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 4.253204824129380e-01 4.253204827112703e-01 2.98332e-10 1.39606e-08 2 2.125156442522799e+00 2.125156441604634e+00 9.18165e-10 9.06986e-09 3 1.693303745062091e+00 1.693303747200981e+00 2.13889e-09 6.63144e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -3.876190973124308e-01 -3.876190974615945e-01 1.49164e-10 2.07936e-09 2 4.555294483230319e-01 4.555294482911549e-01 3.18769e-11 5.57699e-09 3 -4.276617509849890e-01 -4.276617512120470e-01 2.27058e-10 5.08541e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -9.083634827953238e-01 -9.083634825725887e-01 2.22735e-10 1.00980e-09 2 4.872504361717310e-01 4.872504358733398e-01 2.98391e-10 3.86188e-09 3 -1.090719834125319e+00 -1.090719834311055e+00 1.85736e-10 4.34602e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -6.069259140227757e-01 -6.069259139140342e-01 1.08742e-10 3.13603e-09 2 -1.302704703055678e+00 -1.302704703194099e+00 1.38421e-10 1.42304e-09 3 3.549618121840698e-01 3.549618124641833e-01 2.80113e-10 2.96201e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -6.576136880186515e-01 -6.576136881828488e-01 1.64197e-10 3.26653e-09 2 9.467173637937394e-01 9.467173637238131e-01 6.99263e-11 1.84843e-09 3 -1.134052476586623e+00 -1.134052476417799e+00 1.68823e-10 1.08000e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.020369908627563e+00 1.020369908739906e+00 1.12343e-10 3.25166e-09 2 -3.391768643306566e+00 -3.391768643197326e+00 1.09239e-10 4.03725e-09 3 4.564260718718324e-01 4.564260717300581e-01 1.41774e-10 1.36489e-08 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -6.529397541834594e-01 -6.529397539634396e-01 2.20020e-10 3.35510e-08 * 2 6.195149054295034e-01 6.195149053631499e-01 6.63535e-11 7.99955e-10 3 -4.290790421206370e-01 -4.290790419848633e-01 1.35774e-10 2.47809e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.751108014387111e+00 -1.751108014557464e+00 1.70353e-10 1.49798e-09 2 -1.445039002553181e+00 -1.445039001113039e+00 1.44014e-09 6.01107e-09 3 3.005094556483552e-01 3.005094543169744e-01 1.33138e-09 3.25548e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -5.324604329231938e-01 -5.324604331927590e-01 2.69565e-10 2.24621e-09 2 5.679654646490326e-01 5.679654649947258e-01 3.45693e-10 6.73294e-10 3 -7.911404142759179e-01 -7.911404140083095e-01 2.67608e-10 3.05062e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.202401372596168e+00 1.202401373245029e+00 6.48861e-10 3.77987e-09 2 -1.663753830548384e+00 -1.663753829241666e+00 1.30672e-09 2.18598e-09 3 1.231582282035507e+00 1.231582280520069e+00 1.51544e-09 2.93865e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 4.781150745507025e-01 4.781150742711545e-01 2.79548e-10 8.71864e-09 2 5.569140895639006e-01 5.569140896309526e-01 6.70519e-11 1.19256e-08 3 1.127686981350409e-01 1.127686975904293e-01 5.44612e-10 1.31155e-09 ----------------------------------------------------------------------------------------------------- * 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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 5.30761e-09 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 = H | a0 = 2.4448261261 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -4.007272929015009e-01 -4.007272929663876e-01 6.48867e-11 4.44151e-10 2 1.238322071841371e+00 1.238322071841681e+00 3.10862e-13 1.77443e-10 3 1.340674374643522e+00 1.340674374673105e+00 2.95830e-11 2.92450e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 1.217679171003254e+00 1.217679171151111e+00 1.47857e-10 2.05298e-09 2 -1.214826594581842e+00 -1.214826594640805e+00 5.89626e-11 1.26876e-09 3 -2.388703519584888e-01 -2.388703521053136e-01 1.46825e-10 6.05899e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 7.274087895489278e-01 7.274087895498248e-01 8.96949e-13 1.40334e-09 2 -7.492870864297700e-01 -7.492870867456904e-01 3.15920e-10 6.09249e-10 3 -5.566783373437532e-01 -5.566783373963554e-01 5.26023e-11 2.63375e-09 ----------------------------------------------------------------------------------------------------- 4 H 1 -2.669373728195765e-01 -2.669373727552424e-01 6.43340e-11 3.87130e-09 2 -8.045586421914682e-01 -8.045586423443343e-01 1.52866e-10 1.53143e-09 3 -9.004254818900298e-01 -9.004254813935976e-01 4.96432e-10 1.54167e-09 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.167265080571978e+00 -1.167265080609506e+00 3.75289e-11 1.01176e-09 2 1.250391360129359e+00 1.250391360231015e+00 1.01656e-10 5.05384e-10 3 1.252239444911185e+00 1.252239444959301e+00 4.81157e-11 1.55245e-09 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.080002166307763e+00 -1.080002166376210e+00 6.84470e-11 2.69132e-10 2 -9.237458098333327e-01 -9.237458096599108e-01 1.73422e-10 1.39229e-10 3 1.760396179518523e+00 1.760396179425789e+00 9.27340e-11 2.96820e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -7.336561220645528e-01 -7.336561218627525e-01 2.01800e-10 2.85794e-10 2 1.969472506477782e+00 1.969472506564736e+00 8.69538e-11 2.21642e-09 3 -4.878518811011668e-01 -4.878518810398756e-01 6.12912e-11 4.60625e-09 ----------------------------------------------------------------------------------------------------- 8 H 1 1.086549072107510e+00 1.086549072334817e+00 2.27307e-10 2.32341e-09 2 -1.579440443887521e+00 -1.579440444076443e+00 1.88922e-10 1.90850e-09 3 -1.346320280471318e+00 -1.346320280295724e+00 1.75594e-10 3.56057e-07 * ----------------------------------------------------------------------------------------------------- 9 H 1 1.382818645509458e-01 1.382818644972879e-01 5.36579e-11 2.85906e-10 2 6.225396240450192e-01 6.225396241836255e-01 1.38606e-10 7.93659e-10 3 5.901901761188858e-01 5.901901762265294e-01 1.07644e-10 7.21171e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -2.826923156025067e-01 -2.826923156413561e-01 3.88494e-11 6.55680e-10 2 -3.901315043217095e-01 -3.901315042733752e-01 4.83342e-11 4.81527e-10 3 1.007226788124930e+00 1.007226788203131e+00 7.82008e-11 4.33224e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.806472550530384e-01 -3.806472547859751e-01 2.67063e-10 1.59227e-09 2 -3.314378776994748e-01 -3.314378779016388e-01 2.02164e-10 3.57109e-09 3 -4.265620946059061e-01 -4.265620945845232e-01 2.13830e-11 2.99923e-09 ----------------------------------------------------------------------------------------------------- 12 H 1 9.017110858991726e-01 9.017110859627622e-01 6.35896e-11 3.83824e-09 2 -3.261085116444717e-01 -3.261085117787641e-01 1.34292e-10 2.61036e-09 3 3.515037902050690e-01 3.515037900748073e-01 1.30262e-10 1.17439e-09 ----------------------------------------------------------------------------------------------------- 13 H 1 1.341790538071588e+00 1.341790538088519e+00 1.69302e-11 7.13900e-11 2 5.647484560877603e-01 5.647484562284341e-01 1.40674e-10 1.64429e-09 3 -2.706274880368655e-01 -2.706274880784117e-01 4.15463e-11 1.30260e-09 ----------------------------------------------------------------------------------------------------- 14 H 1 -7.365058663460348e-01 -7.365058661988155e-01 1.47219e-10 2.40802e-09 2 -9.447640714129097e-01 -9.447640714498282e-01 3.69185e-11 1.43627e-10 3 -4.293478233320755e-01 -4.293478234332300e-01 1.01155e-10 7.35803e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 1.534978208476987e+00 1.534978208774104e+00 2.97117e-10 2.51676e-09 2 2.745103445034082e-01 2.745103447148559e-01 2.11448e-10 1.37812e-09 3 -8.941232989181460e-01 -8.941232989285998e-01 1.04537e-11 3.21149e-09 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.253041631666296e+00 -1.253041632618074e+00 9.51777e-10 3.99940e-09 2 6.771010393790499e-01 6.771010394169963e-01 3.79464e-11 4.85403e-10 3 -6.270457665360852e-01 -6.270457666651372e-01 1.29052e-10 1.63192e-09 ----------------------------------------------------------------------------------------------------- 17 H 1 7.902888476425121e-01 7.902888476637807e-01 2.12687e-11 6.97242e-10 2 3.738568502365680e-01 3.738568501568202e-01 7.97478e-11 3.71196e-09 3 -3.563515024338070e-01 -3.563515023565430e-01 7.72640e-11 6.76182e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 -1.277338879370830e+00 -1.277338879329542e+00 4.12885e-11 2.72864e-10 2 7.544176645817173e-02 7.544176647550457e-02 1.73328e-11 7.48663e-09 3 -3.476114112521612e-01 -3.476114112554561e-01 3.29492e-12 6.98508e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.269949177839053e+00 -1.269949177763139e+00 7.59148e-11 6.02241e-10 2 2.477783216192891e-01 2.477783217417452e-01 1.22456e-10 4.23821e-10 3 -3.544938255126245e-02 -3.544938241119540e-02 1.40067e-10 6.89028e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 4.836720914390159e-01 4.836720914548934e-01 1.58775e-11 5.49668e-08 * 2 -6.454451790500387e-01 -6.454451789995251e-01 5.05136e-11 3.93345e-09 3 -1.433819983362120e-01 -1.433819986283832e-01 2.92171e-10 2.68344e-09 ----------------------------------------------------------------------------------------------------- 21 H 1 6.400119284004503e-01 6.400119283991871e-01 1.26321e-12 1.43506e-09 2 1.818733063061058e-01 1.818733065882346e-01 2.82129e-10 4.64677e-10 3 -7.186622618049505e-02 -7.186622593103534e-02 2.49460e-10 3.95879e-09 ----------------------------------------------------------------------------------------------------- 22 H 1 -5.518677450240858e-01 -5.518677446457576e-01 3.78328e-10 1.58861e-10 2 3.313271918860909e-01 3.313271920255438e-01 1.39453e-10 1.28819e-09 3 -3.676502608461844e-02 -3.676502609040247e-02 5.78403e-12 6.04057e-09 ----------------------------------------------------------------------------------------------------- 23 H 1 -2.152646739782226e+00 -2.152646739007683e+00 7.74542e-10 3.53576e-10 2 1.805981411508637e+00 1.805981411396751e+00 1.11886e-10 1.18241e-09 3 -4.870400097744850e-01 -4.870400093026797e-01 4.71805e-10 8.85727e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 2.295252605700750e+00 2.295252604647000e+00 1.05375e-09 3.69199e-10 2 -2.162826772604996e+00 -2.162826772650376e+00 4.53797e-11 2.16857e-09 3 4.746013092028935e-01 4.746013088728399e-01 3.30054e-10 2.50918e-09 ----------------------------------------------------------------------------------------------------- 25 H 1 5.584529173960361e-01 5.584529171201605e-01 2.75876e-10 1.60750e-09 2 -5.041733539929018e-01 -5.041733539189746e-01 7.39272e-11 1.59449e-09 3 -2.943345209721571e-01 -2.943345205342615e-01 4.37896e-10 7.49283e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -1.175390747725005e+00 -1.175390747547547e+00 1.77458e-10 2.58484e-09 2 2.981714318552977e-01 2.981714321806256e-01 3.25328e-10 1.57181e-09 3 -8.429254646049823e-01 -8.429254645067898e-01 9.81925e-11 1.23511e-09 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.050359794067836e+00 -2.050359793946249e+00 1.21586e-10 5.97037e-09 2 2.839079397674831e+00 2.839079395556597e+00 2.11823e-09 8.02376e-09 3 8.506222733061958e-01 8.506222735072869e-01 2.01091e-10 6.01544e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 2.197540106778202e+00 2.197540104068834e+00 2.70937e-09 7.18228e-09 2 -1.732771579757532e+00 -1.732771577206602e+00 2.55093e-09 4.81416e-09 3 -1.175326333737098e-01 -1.175326336610119e-01 2.87302e-10 9.03727e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 2.957023875194798e-01 2.957023877538007e-01 2.34321e-10 3.30140e-09 2 -1.117256438971391e+00 -1.117256438741944e+00 2.29447e-10 3.67755e-10 3 4.745996759270203e-01 4.745996754981867e-01 4.28834e-10 3.70573e-09 ----------------------------------------------------------------------------------------------------- 30 H 1 3.813354298875568e-01 3.813354305931647e-01 7.05608e-10 1.40942e-09 2 5.256077312485029e-01 5.256077312843573e-01 3.58544e-11 3.87718e-10 3 1.360178520772382e+00 1.360178520903625e+00 1.31243e-10 9.66015e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -4.366305964520583e-01 -4.366305964966195e-01 4.45612e-11 1.76640e-09 2 5.564413251055084e-01 5.564413243511622e-01 7.54346e-10 3.17842e-09 3 -6.714273731636203e-01 -6.714273731113931e-01 5.22272e-11 1.54397e-09 ----------------------------------------------------------------------------------------------------- 32 H 1 6.250037391719556e-01 6.250037387455215e-01 4.26434e-10 1.12025e-09 2 -4.058702699833947e-01 -4.058702698259474e-01 1.57447e-10 2.70494e-10 3 1.203058201907356e-01 1.203058196689859e-01 5.21750e-10 1.13598e-09 ----------------------------------------------------------------------------------------------------- * 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 = 32, direction = 3: |F_model - F_numer| error = ----------------------- = 4.33686e-09 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 = Cu H | a0 = 2.78921563396 | (Configuration in file "config-CuH.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.736024674943206e+00 1.736024674837476e+00 1.05730e-10 3.53879e-10 2 3.503725795007416e-01 3.503725795331422e-01 3.24006e-11 3.64618e-09 3 8.631724380622011e-01 8.631724380459994e-01 1.62017e-11 9.40612e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 1.050464497063137e-01 1.050464497350417e-01 2.87280e-11 9.83664e-09 2 -3.019124508651640e+00 -3.019124507524256e+00 1.12738e-09 1.26812e-08 3 -6.362077897685341e+00 -6.362077898656626e+00 9.71284e-10 4.26382e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -2.479214998818770e+00 -2.479214998268264e+00 5.50505e-10 2.54018e-08 2 -1.795470393859337e+00 -1.795470393573219e+00 2.86118e-10 7.10970e-09 3 -3.000351829808604e+00 -3.000351829124586e+00 6.84018e-10 6.89845e-09 ----------------------------------------------------------------------------------------------------- 4 H 1 -4.611127470456315e-01 -4.611127463424190e-01 7.03212e-10 2.04109e-09 2 8.640659501344158e-01 8.640659504834777e-01 3.49062e-10 3.83487e-09 3 -1.695301326368428e+00 -1.695301325068904e+00 1.29952e-09 1.22744e-08 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.395326876160679e-01 -1.395326858758549e-01 1.74021e-09 2.73566e-09 2 4.254890455706356e-01 4.254890452096838e-01 3.60952e-10 2.74752e-09 3 1.836439705718789e+00 1.836439706318460e+00 5.99671e-10 6.19017e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -7.355988677784083e-01 -7.355988676376896e-01 1.40719e-10 1.21591e-10 2 -1.791372335848631e-01 -1.791372329773267e-01 6.07536e-10 9.89796e-09 3 2.792617130104614e+00 2.792617130021602e+00 8.30123e-11 3.26620e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 6.158057170210471e-02 6.158057148630375e-02 2.15801e-10 2.63603e-09 2 1.630349727422440e+00 1.630349726113835e+00 1.30861e-09 4.66310e-09 3 -1.543980245482091e+00 -1.543980245541221e+00 5.91291e-11 7.00722e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 1.846598060009748e+00 1.846598059100584e+00 9.09164e-10 2.71845e-09 2 -3.879385436730276e+00 -3.879385434279718e+00 2.45056e-09 1.44798e-08 3 -5.105916615880481e-01 -5.105916608601628e-01 7.27885e-10 7.75504e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -3.901158685630316e+00 -3.901158686361104e+00 7.30787e-10 1.95899e-09 2 2.882034899448812e+00 2.882034897781479e+00 1.66733e-09 2.12311e-08 3 -3.360160063577323e+00 -3.360160064025274e+00 4.47951e-10 1.45199e-08 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.652589407093083e+00 -1.652589408214432e+00 1.12135e-09 4.21225e-09 2 -1.695582648496735e+00 -1.695582648887852e+00 3.91117e-10 1.30094e-09 3 7.584072450928461e-01 7.584072446816260e-01 4.11220e-10 6.28148e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.157120754345316e+00 -1.157120754644880e+00 2.99563e-10 1.07936e-08 2 2.723779450619253e+00 2.723779450986853e+00 3.67600e-10 4.25434e-09 3 1.283158797241493e+00 1.283158797644431e+00 4.02938e-10 1.53899e-09 ----------------------------------------------------------------------------------------------------- 12 H 1 1.135127885635967e+00 1.135127885501207e+00 1.34760e-10 2.65708e-09 2 -1.325988090841121e+00 -1.325988088537823e+00 2.30330e-09 5.30439e-09 3 3.213174470069011e-01 3.213174468304046e-01 1.76497e-10 9.63358e-09 ----------------------------------------------------------------------------------------------------- 13 H 1 6.094423273064802e-01 6.094423272059819e-01 1.00498e-10 1.24653e-08 2 -1.285004095455221e+00 -1.285004095890579e+00 4.35358e-10 7.94573e-09 3 5.655975013808353e-01 5.655975017359633e-01 3.55128e-10 2.99357e-09 ----------------------------------------------------------------------------------------------------- 14 H 1 -7.062944836882805e-01 -7.062944835219095e-01 1.66371e-10 2.14562e-09 2 -1.978134592101752e+00 -1.978134591978831e+00 1.22922e-10 1.99873e-09 3 1.906405363999971e+00 1.906405363624404e+00 3.75567e-10 7.97264e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 5.091689616333601e+00 5.091689617137341e+00 8.03740e-10 1.00935e-08 2 2.329160303264445e+00 2.329160303207643e+00 5.68021e-11 5.03985e-09 3 -5.636958679307869e+00 -5.636958681099402e+00 1.79153e-09 6.26408e-09 ----------------------------------------------------------------------------------------------------- 16 H 1 1.104223012523031e-01 1.104223016487166e-01 3.96414e-10 4.53326e-09 2 -1.746437570117006e+00 -1.746437570513495e+00 3.96490e-10 4.72194e-09 3 1.746777783640522e+00 1.746777784923325e+00 1.28280e-09 1.35003e-07 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 6.858908766313658e-01 6.858908759193448e-01 7.12021e-10 2.70747e-09 2 2.106312698321654e+00 2.106312698088841e+00 2.32813e-10 8.14911e-09 3 1.508107288152502e+00 1.508107289092130e+00 9.39628e-10 6.78885e-09 ----------------------------------------------------------------------------------------------------- 18 H 1 1.172975116486401e+00 1.172975116084839e+00 4.01562e-10 1.97550e-10 2 2.066530369348956e-01 2.066530372062116e-01 2.71316e-10 6.86870e-10 3 1.469919392612280e+00 1.469919393526866e+00 9.14586e-10 4.26051e-09 ----------------------------------------------------------------------------------------------------- 19 H 1 7.942432982911373e-01 7.942432980556841e-01 2.35453e-10 3.63957e-09 2 1.048889477621318e-03 1.048888694731033e-03 7.82890e-10 2.77761e-09 3 -7.000973238695380e-01 -7.000973238950339e-01 2.54958e-11 1.39240e-09 ----------------------------------------------------------------------------------------------------- 20 H 1 -6.676715570099243e-01 -6.676715560865959e-01 9.23328e-10 2.11831e-09 2 -5.767707941093625e-01 -5.767707944589234e-01 3.49561e-10 6.65893e-10 3 -1.450975634984140e+00 -1.450975634805285e+00 1.78855e-10 7.09983e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 1.796536136899961e-01 1.796536142705270e-01 5.80531e-10 1.42424e-09 2 8.420866314990488e-01 8.420866313759078e-01 1.23141e-10 1.98916e-09 3 4.969727432143009e+00 4.969727432900670e+00 7.57661e-10 5.82936e-09 ----------------------------------------------------------------------------------------------------- 22 H 1 2.836812100235627e-01 2.836812101166371e-01 9.30744e-11 1.57950e-09 2 6.762593291583823e-01 6.762593287440853e-01 4.14297e-10 1.45412e-08 3 -1.649386539088325e-01 -1.649386540653267e-01 1.56494e-10 8.20746e-09 ----------------------------------------------------------------------------------------------------- 23 H 1 -3.787429331091590e-01 -3.787429331090935e-01 6.54476e-14 4.49039e-09 2 -1.415037000622425e-01 -1.415037000708383e-01 8.59587e-12 1.44462e-09 3 -2.602863254511894e-01 -2.602863256430185e-01 1.91829e-10 2.82952e-09 ----------------------------------------------------------------------------------------------------- 24 H 1 2.503931648822459e-01 2.503931646891970e-01 1.93049e-10 1.42299e-08 2 -2.137655773434776e+00 -2.137655772998640e+00 4.36136e-10 2.27297e-07 * 3 -1.231703426814966e+00 -1.231703427004004e+00 1.89039e-10 4.25955e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.070400907854238e+00 -2.070400908464438e+00 6.10200e-10 2.21481e-08 2 -4.122229734178381e+00 -4.122229733166215e+00 1.01217e-09 8.79792e-09 3 7.447968766971212e-01 7.447968773018930e-01 6.04772e-10 1.26058e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.653585656047148e+00 -1.653585655504830e+00 5.42318e-10 8.04856e-09 2 5.183520712092895e+00 5.183520712656500e+00 5.63605e-10 5.97105e-09 3 -3.482852979076307e+00 -3.482852980683115e+00 1.60681e-09 5.21662e-09 ----------------------------------------------------------------------------------------------------- 27 H 1 -8.364953581957989e-01 -8.364953576952315e-01 5.00567e-10 1.33800e-08 2 1.750192635980440e+00 1.750192633928279e+00 2.05216e-09 1.31127e-08 3 -5.198967840644831e-01 -5.198967845649038e-01 5.00421e-10 4.40090e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -3.182059817115263e-02 -3.182059798842795e-02 1.82725e-10 4.00329e-09 2 1.389120177234548e-01 1.389120173031270e-01 4.20328e-10 3.41735e-09 3 3.121872021159982e+00 3.121872022023490e+00 8.63508e-10 1.91186e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.245057301359219e+00 -1.245057300967744e+00 3.91475e-10 2.46783e-07 * 2 -1.699998001228593e-01 -1.699998000146245e-01 1.08235e-10 1.26396e-08 3 1.831608981616387e+00 1.831608981318146e+00 2.98241e-10 7.39630e-07 * ----------------------------------------------------------------------------------------------------- 30 Cu 1 3.743156120126494e+00 3.743156119106863e+00 1.01963e-09 1.22153e-08 2 4.373835994004446e+00 4.373835994300955e+00 2.96509e-10 1.97123e-09 3 -2.229596950072672e+00 -2.229596949739420e+00 3.33252e-10 1.41904e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 8.455892595320550e-01 8.455892587049565e-01 8.27099e-10 3.06464e-09 2 -3.677366649282063e+00 -3.677366649286512e+00 4.44933e-12 4.68883e-09 3 8.361752019708920e-01 8.361752034719732e-01 1.50108e-09 7.17740e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -5.351176027904596e-01 -5.351176012869966e-01 1.50346e-09 5.70563e-09 2 1.245717119874052e+00 1.245717122457078e+00 2.58303e-09 1.54007e-08 3 5.593669175459494e+00 5.593669175467384e+00 7.88969e-12 2.35109e-07 * ----------------------------------------------------------------------------------------------------- * 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 = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 7.46400e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.46400e-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 7.46400e-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.