!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 Supported species : Al Cu 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 = Al | a0 = 4.0497636795043945 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.821723049998893e-01 1.821723049835084e-01 1.63809e-11 3.06747e-10 2 -5.131290190063617e-01 -5.131290189751897e-01 3.11720e-11 1.12934e-10 3 -5.401038915076138e-01 -5.401038914738342e-01 3.37796e-11 1.50314e-09 * ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.371143241785654e-01 -1.371143242322437e-01 5.36783e-11 1.22084e-10 2 2.244744914456359e-01 2.244744914344225e-01 1.12134e-11 1.20550e-09 3 5.479308579805845e-01 5.479308579255121e-01 5.50724e-11 6.76905e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.885875378259997e-01 1.885875378207702e-01 5.22951e-12 6.33255e-11 2 5.171456481840779e-01 5.171456481907570e-01 6.67910e-12 2.54268e-10 3 7.014004890828771e-02 7.014004893279385e-02 2.45061e-11 3.97505e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 5.171447651631809e-01 5.171447651366534e-01 2.65274e-11 6.99282e-11 2 7.592343290942438e-01 7.592343291364678e-01 4.22240e-11 1.26005e-10 3 8.037051492778317e-01 8.037051493253933e-01 4.75616e-11 2.45938e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -4.842868803784925e-02 -4.842868797294336e-02 6.49059e-11 2.60843e-10 2 1.166791619420484e-01 1.166791619114610e-01 3.05874e-11 3.22087e-10 3 3.623971490070833e-01 3.623971489853017e-01 2.17815e-11 1.99847e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -1.569252091335656e-01 -1.569252091209790e-01 1.25866e-11 1.26283e-09 2 3.039842617760409e-01 3.039842618084678e-01 3.24269e-11 7.22833e-11 3 -4.022099171498982e-02 -4.022099171516683e-02 1.77004e-13 6.90084e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.406917972172330e-01 1.406917973076039e-01 9.03709e-11 7.79604e-11 2 -1.245308000414921e+00 -1.245308000401985e+00 1.29359e-11 6.22201e-10 3 -1.040499491666123e+00 -1.040499491659115e+00 7.00795e-12 4.23487e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.452492547671451e+00 -1.452492547699512e+00 2.80607e-11 9.55187e-11 2 -1.216482565761545e+00 -1.216482565802198e+00 4.06535e-11 2.65179e-10 3 -2.513513201804455e-01 -2.513513201668556e-01 1.35900e-11 1.43506e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -5.092187715145569e-01 -5.092187715671631e-01 5.26063e-11 1.90415e-10 2 -1.038731007263517e+00 -1.038731007312014e+00 4.84968e-11 3.18191e-10 3 -8.850220113793901e-01 -8.850220113522497e-01 2.71404e-11 3.74153e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -2.878314010708706e-01 -2.878314009899499e-01 8.09207e-11 5.64464e-11 2 8.453136702716388e-01 8.453136703453598e-01 7.37209e-11 1.19766e-10 3 -7.848978305226365e-01 -7.848978304760549e-01 4.65816e-11 2.05213e-09 * ----------------------------------------------------------------------------------------------------- 11 Al 1 7.551396606153757e-02 7.551396604408163e-02 1.74559e-11 7.24625e-11 2 -1.069007637285608e+00 -1.069007637218569e+00 6.70386e-11 4.72994e-10 3 9.601820995662307e-01 9.601820995607198e-01 5.51093e-12 2.48672e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.892578452391196e-02 -1.892578453817491e-02 1.42629e-11 1.11080e-10 2 1.123976419582300e+00 1.123976419600607e+00 1.83067e-11 1.31933e-10 3 1.412391947943959e-01 1.412391947603794e-01 3.40165e-11 8.88682e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 2.353125879576931e-01 2.353125879550610e-01 2.63217e-12 1.40276e-09 * 2 -3.253147443068079e-01 -3.253147442575099e-01 4.92980e-11 1.32910e-10 3 -1.626717566147677e+00 -1.626717566131815e+00 1.58620e-11 2.31289e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -9.690452140289161e-01 -9.690452139970779e-01 3.18382e-11 1.48299e-10 2 -9.233292238119035e-01 -9.233292238355379e-01 2.36344e-11 9.43543e-10 3 8.098566028756635e-01 8.098566028933655e-01 1.77020e-11 6.47398e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.866047630025318e+00 1.866047629983812e+00 4.15055e-11 5.88929e-11 2 9.995846078643461e-01 9.995846079376184e-01 7.32723e-11 3.28824e-10 3 1.817707645506015e-01 1.817707645397838e-01 1.08177e-11 3.70658e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 9.942079555085274e-01 9.942079554578832e-01 5.06442e-11 2.33894e-09 * 2 1.076791593908495e+00 1.076791593921146e+00 1.26508e-11 2.49119e-10 3 4.890198700350548e-01 4.890198699432881e-01 9.17667e-11 4.32301e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.508147762455901e-01 2.508147763066309e-01 6.10408e-11 2.25876e-10 2 2.356180634371104e-01 2.356180634126538e-01 2.44567e-11 9.89165e-10 3 -1.338149905187102e-01 -1.338149904762181e-01 4.24921e-11 3.14252e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.863282703471239e-01 2.863282703665869e-01 1.94630e-11 3.93582e-10 2 3.666578473329397e-01 3.666578473304536e-01 2.48601e-12 8.98726e-10 3 -5.983671348875377e-01 -5.983671348586144e-01 2.89233e-11 1.58717e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.348404795661771e-01 2.348404795073721e-01 5.88050e-11 1.40754e-09 * 2 2.669533127874733e-02 2.669533130626754e-02 2.75202e-11 7.57686e-11 3 -1.374115814764443e-01 -1.374115814767579e-01 3.13666e-13 8.07676e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 6.359041719729311e-03 6.359041722596681e-03 2.86737e-12 8.37899e-10 2 1.741228747661812e-01 1.741228747795512e-01 1.33700e-11 2.01057e-10 3 -6.996356568205331e-02 -6.996356571013920e-02 2.80859e-11 1.90777e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -2.387072897800643e-01 -2.387072897669806e-01 1.30837e-11 1.20170e-10 2 2.524416504412036e-01 2.524416504339010e-01 7.30255e-12 3.50901e-07 * 3 7.755283293839605e-01 7.755283293592951e-01 2.46655e-11 7.98298e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.101520044371291e-01 2.101520044220964e-01 1.50327e-11 3.36865e-10 2 7.972972268365232e-01 7.972972268078853e-01 2.86379e-11 4.39355e-10 3 1.766231321453359e+00 1.766231321456686e+00 3.32734e-12 2.88808e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -9.549365515092454e-01 -9.549365515163643e-01 7.11886e-12 2.91218e-10 2 7.581930630875261e-01 7.581930630590492e-01 2.84769e-11 2.63129e-10 3 -1.130330709504465e+00 -1.130330709487483e+00 1.69815e-11 4.22533e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.353769803200247e-01 3.353769802832809e-01 3.67437e-11 1.28668e-09 2 -2.082034035097694e-01 -2.082034035072617e-01 2.50774e-12 6.78510e-11 3 -4.210013777370574e-01 -4.210013777576839e-01 2.06265e-11 1.90231e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 5.264062226553259e-02 5.264062225045502e-02 1.50776e-11 2.04975e-10 2 -8.014999155670810e-01 -8.014999155047335e-01 6.23475e-11 3.38731e-10 3 8.125041749650616e-01 8.125041749750141e-01 9.95259e-12 2.52171e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.534727483662616e-01 -4.534727484296609e-01 6.33993e-11 1.07296e-10 2 2.667516776657052e-01 2.667516776570419e-01 8.66329e-12 6.85859e-10 3 -4.322488335699829e-01 -4.322488335568459e-01 1.31370e-11 8.84242e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 9.275804816361888e-01 9.275804816734111e-01 3.72223e-11 1.77106e-10 2 -1.586996978034263e+00 -1.586996977986259e+00 4.80045e-11 4.34700e-10 3 -1.073181253174632e-01 -1.073181252178461e-01 9.96171e-11 8.58687e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.512615217797321e-01 -9.512615217904016e-01 1.06695e-11 2.08842e-10 2 8.865157761158015e-01 8.865157761063841e-01 9.41736e-12 2.94146e-10 3 -3.742335263629873e-02 -3.742335260158289e-02 3.47158e-11 2.70826e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.729004526380632e-01 -2.729004527071841e-01 6.91209e-11 3.19525e-10 2 -3.582224082803279e-01 -3.582224082558524e-01 2.44755e-11 1.21851e-09 3 7.214743243945777e-01 7.214743244136779e-01 1.91002e-11 6.65111e-11 ----------------------------------------------------------------------------------------------------- 30 Al 1 -3.230339614967250e-01 -3.230339614929204e-01 3.80462e-12 3.25915e-11 2 1.634818018970811e-01 1.634818018533206e-01 4.37606e-11 2.96446e-10 3 -3.635665855019772e-01 -3.635665854397650e-01 6.22122e-11 4.18358e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -2.458717508380220e-01 -2.458717508593194e-01 2.12974e-11 4.22846e-10 2 -4.831175319560487e-01 -4.831175319288907e-01 2.71581e-11 1.50979e-10 3 1.914054335610439e-01 1.914054335429656e-01 1.80783e-11 1.70256e-09 * ----------------------------------------------------------------------------------------------------- 32 Al 1 5.163950152709263e-01 5.163950152086988e-01 6.22276e-11 8.60944e-11 2 -1.256170617294922e-01 -1.256170617244326e-01 5.05956e-12 1.33217e-10 3 -3.312596080286960e-02 -3.312596072909901e-02 7.37706e-11 1.96414e-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 discontinuities. Maximum error obtained for particle = 32, direction = 3: |F_model - F_numer| error = ----------------------- = 2.22697e-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 = Cu | a0 = 3.6147279739379883 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 1.604716788931266e+00 1.604716788929003e+00 2.26308e-12 2.51066e-10 2 1.769244198847290e+00 1.769244198853556e+00 6.26632e-12 5.63620e-11 3 1.716300599198794e+00 1.716300599217935e+00 1.91414e-11 3.73959e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.654908896081370e-01 -4.654908896464298e-01 3.82928e-11 6.85515e-10 2 -1.054505224781005e+00 -1.054505224776218e+00 4.78728e-12 4.11193e-10 3 -1.140245898056484e+00 -1.140245898070371e+00 1.38869e-11 2.30906e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 4.770792851789795e-01 4.770792852001150e-01 2.11355e-11 1.62497e-07 * 2 -7.107130381333310e-01 -7.107130380966296e-01 3.67014e-11 3.08728e-10 3 -1.548506817999884e+00 -1.548506818075997e+00 7.61127e-11 1.13456e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -8.632853770692897e-01 -8.632853770276087e-01 4.16810e-11 4.27078e-10 2 -1.800230203279444e+00 -1.800230203279761e+00 3.16858e-13 8.86000e-11 3 9.740048981294281e-01 9.740048981462832e-01 1.68551e-11 4.08764e-09 * ----------------------------------------------------------------------------------------------------- 5 Cu 1 -2.206769147759259e-01 -2.206769147813594e-01 5.43354e-12 6.64513e-11 2 1.560451712232422e-01 1.560451712192044e-01 4.03780e-12 1.40591e-10 3 3.248447416207810e-01 3.248447416171552e-01 3.62582e-12 1.90855e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -7.442417121221349e-02 -7.442417123132027e-02 1.91068e-11 5.57805e-11 2 7.607519153606225e-02 7.607519152504910e-02 1.10131e-11 9.70977e-10 3 6.786033221972047e-01 6.786033222216710e-01 2.44663e-11 1.51737e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 7.483250649173170e-02 7.483250645750890e-02 3.42228e-11 1.42468e-10 2 -4.765394731415434e-01 -4.765394731632150e-01 2.16717e-11 3.52597e-10 3 -1.311890613455321e+00 -1.311890613492334e+00 3.70131e-11 6.67058e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 9.681708222175460e-01 9.681708222513230e-01 3.37770e-11 8.75163e-10 2 1.023607988181401e+00 1.023607988138465e+00 4.29365e-11 5.98588e-11 3 -4.495862795986659e-01 -4.495862796307558e-01 3.20898e-11 1.77136e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.752368498845041e-01 -1.752368498428977e-01 4.16064e-11 4.14576e-10 2 1.300608994535030e+00 1.300608994539253e+00 4.22284e-12 7.02860e-11 3 -1.327512421111763e+00 -1.327512421078982e+00 3.27811e-11 1.94744e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 3.409942924120485e-01 3.409942924150519e-01 3.00332e-12 9.25979e-10 2 -2.161091153166473e-01 -2.161091153076681e-01 8.97915e-12 2.84354e-09 * 3 -2.542876970681225e-03 -2.542876968616303e-03 2.06492e-12 1.73713e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 2.583956709651675e+00 2.583956709665177e+00 1.35016e-11 1.54945e-09 2 -4.138886277433009e-01 -4.138886276428183e-01 1.00483e-10 1.41853e-10 3 5.380527368361302e-02 5.380527362744324e-02 5.61698e-11 7.36607e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -1.457754986789533e+00 -1.457754986747449e+00 4.20837e-11 1.67488e-10 2 1.687583499314049e+00 1.687583499203971e+00 1.10079e-10 2.06166e-10 3 -1.557211114262214e+00 -1.557211114245299e+00 1.69151e-11 3.98410e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 6.204877448166181e-01 6.204877447646518e-01 5.19662e-11 4.11605e-10 2 1.187211166230530e+00 1.187211166291514e+00 6.09843e-11 4.96820e-11 3 7.001757304818675e-01 7.001757304700978e-01 1.17697e-11 1.03762e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -1.705517490617295e+00 -1.705517490612945e+00 4.34985e-12 1.30636e-10 2 -1.956217298678604e+00 -1.956217298666060e+00 1.25442e-11 1.22280e-10 3 2.093614857307316e+00 2.093614857313269e+00 5.95302e-12 5.55334e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -7.470820994976201e-01 -7.470820995806542e-01 8.30341e-11 1.65406e-10 2 5.378619604265106e-02 5.378619609078275e-02 4.81317e-11 1.46922e-09 3 -8.480812976375594e-01 -8.480812976459146e-01 8.35521e-12 5.54094e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.083186697599703e+00 -1.083186697681111e+00 8.14080e-11 3.01322e-10 2 1.264810968909046e+00 1.264810968771822e+00 1.37224e-10 5.06283e-10 3 -4.497653600040290e+00 -4.497653600032032e+00 8.25828e-12 1.27844e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.117603603021182e-01 -6.117603603216376e-01 1.95194e-11 7.02823e-11 2 -1.270809402183529e+00 -1.270809402223610e+00 4.00806e-11 3.30815e-10 3 -2.237397436479636e-01 -2.237397435834170e-01 6.45466e-11 3.51470e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.571028896421615e+00 -1.571028896426167e+00 4.55258e-12 3.82459e-10 2 3.521098068456936e-02 3.521098070743595e-02 2.28666e-11 2.96041e-10 3 -1.298384518352408e+00 -1.298384518389435e+00 3.70268e-11 5.92986e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.827663775971994e-02 1.827663778421177e-02 2.44918e-11 1.52410e-10 2 -5.560052135979199e-01 -5.560052136002536e-01 2.33369e-12 9.91652e-10 3 -1.775638617583054e-01 -1.775638618288718e-01 7.05664e-11 3.36903e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -9.225225200085712e-03 -9.225225206027829e-03 5.94212e-12 3.10426e-10 2 1.556889528466468e+00 1.556889528519227e+00 5.27591e-11 1.55449e-10 3 1.220051583077672e+00 1.220051583081060e+00 3.38773e-12 9.40610e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -3.306907156620747e-01 -3.306907157490858e-01 8.70111e-11 4.45282e-10 2 -1.099557241231036e+00 -1.099557241172097e+00 5.89389e-11 1.01685e-09 3 2.316421247503082e+00 2.316421247523313e+00 2.02318e-11 8.09597e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.229935502085545e-02 1.229935499645120e-02 2.44043e-11 1.06333e-10 2 1.304478221279216e+00 1.304478221266279e+00 1.29365e-11 2.16626e-10 3 1.265862953163046e+00 1.265862953162803e+00 2.42695e-13 4.92896e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -1.391924943662569e+00 -1.391924943670187e+00 7.61791e-12 8.48996e-11 2 1.502183058430474e+00 1.502183058413431e+00 1.70430e-11 4.13740e-11 3 -2.121868254788188e+00 -2.121868254781894e+00 6.29363e-12 3.23292e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.945144883702450e+00 1.945144883731834e+00 2.93838e-11 2.09271e-10 2 -3.086659876206996e-02 -3.086659878758258e-02 2.55126e-11 4.83166e-11 3 8.380238839207346e-01 8.380238838705590e-01 5.01755e-11 4.06112e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.125745944761886e+00 -2.125745944787407e+00 2.55214e-11 2.55242e-10 2 -2.252828290668037e+00 -2.252828290573950e+00 9.40865e-11 2.21764e-10 3 4.317090633061183e-01 4.317090633280150e-01 2.18967e-11 3.04898e-09 * ----------------------------------------------------------------------------------------------------- 26 Cu 1 1.876495076579639e+00 1.876495076598016e+00 1.83764e-11 3.26398e-10 2 1.874737622342606e+00 1.874737622362220e+00 1.96132e-11 1.49996e-09 3 -7.844931099078466e-01 -7.844931099186994e-01 1.08528e-11 1.00205e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.226714605465527e+00 1.226714605435284e+00 3.02423e-11 1.25126e-10 2 -1.185925440441154e+00 -1.185925440433531e+00 7.62301e-12 2.88418e-10 3 2.344937749068394e+00 2.344937749057144e+00 1.12501e-11 1.41121e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -3.801875935346942e-01 -3.801875934850063e-01 4.96879e-11 1.74788e-10 2 6.605902558684978e-02 6.605902560355630e-02 1.67065e-11 4.78989e-10 3 1.350278010602162e-01 1.350278010056933e-01 5.45229e-11 1.52657e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -9.602977695183705e-01 -9.602977695197747e-01 1.40421e-12 3.50759e-08 * 2 -2.286928130552495e+00 -2.286928130654372e+00 1.01877e-10 1.13538e-09 3 8.331820815486594e-01 8.331820815888746e-01 4.02153e-11 3.97320e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 3.429555855964604e+00 3.429555855843152e+00 1.21452e-10 6.87192e-10 2 1.510860991569581e+00 1.510860991640113e+00 7.05314e-11 1.93490e-09 3 4.780511949985254e-01 4.780511949594810e-01 3.90445e-11 6.83491e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -3.092342904101608e-02 -3.092342900239929e-02 3.86168e-11 1.33064e-10 2 -1.107856528562994e+00 -1.107856528557023e+00 5.97100e-12 1.93454e-10 3 4.699194046864598e-01 4.699194046623055e-01 2.41543e-11 1.42799e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -9.742842090340094e-01 -9.742842089268038e-01 1.07206e-10 6.73901e-09 * 2 4.958702389404526e-02 4.958702390518008e-02 1.11348e-11 1.00437e-05 * 3 4.147440226356632e-01 4.147440225974668e-01 3.81963e-11 2.14453e-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 discontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 1.98419e-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 = Al Cu | a0 = 3.807315557782749 | (Configuration in file "config-AlCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 5.676367617533788e-01 5.676367617482651e-01 5.11380e-12 9.21236e-10 2 5.504511486085942e-01 5.504511486176249e-01 9.03067e-12 4.52502e-10 3 6.657099283029687e-01 6.657099282832195e-01 1.97492e-11 2.91319e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 1.228138741959113e+00 1.228138741910353e+00 4.87594e-11 3.25737e-11 2 -2.950171874897558e+00 -2.950171874903195e+00 5.63682e-12 1.52118e-09 3 -2.421298173511764e+00 -2.421298173489949e+00 2.18150e-11 4.38602e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.508169947500090e+00 2.508169947503780e+00 3.68994e-12 2.32765e-10 2 -4.803080446277564e-01 -4.803080446447519e-01 1.69955e-11 4.31493e-09 * 3 -1.457607998148837e+00 -1.457607998090711e+00 5.81268e-11 1.33135e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -2.215994796485140e+00 -2.215994796569365e+00 8.42251e-11 4.38678e-10 2 -1.219277508800217e-02 -1.219277507084791e-02 1.71543e-11 3.11674e-10 3 -4.037046608151671e-01 -4.037046608379638e-01 2.27967e-11 3.20603e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -4.686111441116301e-01 -4.686111441170772e-01 5.44709e-12 1.47165e-10 2 4.246590952791763e-01 4.246590953179893e-01 3.88131e-11 9.93909e-11 3 2.327416410010870e-01 2.327416410250858e-01 2.39988e-11 6.60438e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 2.356184881701982e-01 2.356184880889718e-01 8.12264e-11 2.15845e-10 2 -5.895621683746537e-01 -5.895621684373710e-01 6.27173e-11 1.94230e-10 3 -4.099219768042066e-01 -4.099219768178860e-01 1.36794e-11 1.87774e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -8.263776873354703e-02 -8.263776869994181e-02 3.36052e-11 1.77368e-10 2 4.230584099265491e-01 4.230584099117758e-01 1.47733e-11 6.96083e-10 3 3.865407525854553e-01 3.865407526450299e-01 5.95746e-11 3.15098e-09 * ----------------------------------------------------------------------------------------------------- 8 Cu 1 1.549025870707275e+00 1.549025870744765e+00 3.74909e-11 1.29174e-10 2 -1.655691703734379e+00 -1.655691703686389e+00 4.79892e-11 1.84907e-09 3 -8.933446081572216e-01 -8.933446081190406e-01 3.81810e-11 2.98072e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.544539336054148e+00 -1.544539335973705e+00 8.04423e-11 2.45898e-10 2 1.192914273398636e+00 1.192914273386775e+00 1.18605e-11 2.60438e-10 3 -5.170366068711748e-01 -5.170366068995921e-01 2.84173e-11 7.64951e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 8.651067808154235e-02 8.651067810521393e-02 2.36716e-11 2.36313e-10 2 -2.334855861076857e-01 -2.334855861258178e-01 1.81320e-11 1.73046e-10 3 2.883695036579573e-02 2.883695040905186e-02 4.32561e-11 3.07571e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.844921335302134e-01 4.844921333684561e-01 1.61757e-10 2.87634e-10 2 3.371900420847358e+00 3.371900420842818e+00 4.54037e-12 2.77460e-10 3 1.123094680295348e+00 1.123094680282262e+00 1.30860e-11 2.26195e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 4.132688747991882e-01 4.132688747223268e-01 7.68614e-11 2.61910e-10 2 -5.944360590480714e-01 -5.944360590193313e-01 2.87401e-11 3.59546e-10 3 1.566329436188070e-01 1.566329436542554e-01 3.54484e-11 2.09743e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 3.003638580941876e-02 3.003638587457230e-02 6.51535e-11 4.24873e-10 2 9.810285952255761e-01 9.810285952947571e-01 6.91810e-11 3.40581e-10 3 -2.238907474499805e-01 -2.238907474020390e-01 4.79415e-11 9.49350e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 -2.144604004869481e+00 -2.144604004897891e+00 2.84097e-11 7.74251e-10 2 -1.909444812039990e+00 -1.909444812008005e+00 3.19851e-11 1.25709e-10 3 1.693683230260706e+00 1.693683230279893e+00 1.91864e-11 2.73515e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.899512227996585e-01 1.899512228005557e-01 8.97282e-13 1.00498e-10 2 1.683715209013290e+00 1.683715208976639e+00 3.66509e-11 1.17202e-10 3 8.733335663316504e-01 8.733335662827640e-01 4.88863e-11 4.27518e-09 * ----------------------------------------------------------------------------------------------------- 16 Al 1 1.546027157549537e+00 1.546027157501252e+00 4.82849e-11 1.06789e-10 2 -8.918435517087828e-02 -8.918435515995780e-02 1.09205e-11 5.40793e-10 3 1.599564653333959e-01 1.599564653447043e-01 1.13084e-11 1.07856e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.108695792389915e+00 -1.108695792353446e+00 3.64691e-11 6.28585e-10 2 -2.708904604430844e-01 -2.708904604492284e-01 6.14397e-12 1.50813e-10 3 1.779261714608246e+00 1.779261714554310e+00 5.39362e-11 2.79222e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.106044488952350e+00 1.106044488983721e+00 3.13713e-11 2.82053e-10 2 -2.504588778553184e+00 -2.504588778643137e+00 8.99534e-11 3.69676e-10 3 -3.735402692151452e-01 -3.735402691885520e-01 2.65931e-11 1.45515e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -2.340635952143058e-02 -2.340635933503487e-02 1.86396e-10 2.73105e-10 2 1.123767979562199e-01 1.123767979448769e-01 1.13429e-11 1.26032e-10 3 -3.934488094890803e-01 -3.934488095797354e-01 9.06550e-11 5.57241e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -7.043037801743567e-01 -7.043037803524833e-01 1.78127e-10 2.70246e-10 2 -4.293990513212811e-01 -4.293990517506346e-01 4.29353e-10 4.80237e-10 3 6.878377825006343e-01 6.878377824135189e-01 8.71154e-11 2.14272e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -7.306390709720442e-01 -7.306390709716829e-01 3.61267e-13 7.67664e-10 2 -4.392484990766299e-01 -4.392484990661138e-01 1.05161e-11 4.11702e-10 3 -5.630931048129703e-01 -5.630931046950646e-01 1.17906e-10 2.81262e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 -9.129030189338987e-02 -9.129030190398206e-02 1.05922e-11 9.96865e-11 2 9.322541505257967e-01 9.322541505062432e-01 1.95536e-11 5.05377e-10 3 -9.252772798227867e-01 -9.252772798742676e-01 5.14808e-11 3.80424e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 5.463475547979128e-02 5.463475548769196e-02 7.90068e-12 1.23494e-09 2 -3.058221198431370e-01 -3.058221198571854e-01 1.40485e-11 5.64302e-11 3 7.023243875804166e-01 7.023243876074642e-01 2.70476e-11 1.45223e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.930960717958294e-01 4.930960716769930e-01 1.18836e-10 2.25004e-10 2 2.350804639807713e-01 2.350804638890831e-01 9.16881e-11 1.84201e-10 3 -1.147515090671555e-01 -1.147515090596393e-01 7.51621e-12 1.80337e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.328506353234454e+00 -2.328506353234857e+00 4.03677e-13 4.11938e-10 2 1.086121359345033e+00 1.086121359359131e+00 1.40978e-11 1.18860e-10 3 -4.886085803400396e-01 -4.886085803753707e-01 3.53311e-11 8.48533e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 7.558162250273460e-01 7.558162250418159e-01 1.44699e-11 7.91448e-10 2 6.529505459167457e-01 6.529505459069873e-01 9.75842e-12 1.98730e-10 3 -6.263725422050493e-01 -6.263725421537335e-01 5.13158e-11 7.51639e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 -4.698099339123770e-01 -4.698099338384557e-01 7.39214e-11 1.64247e-10 2 -1.206423644305511e+00 -1.206423644170571e+00 1.34940e-10 2.33723e-10 3 1.456328258005631e+00 1.456328258003007e+00 2.62435e-12 1.51704e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -7.014181869195723e-01 -7.014181869007122e-01 1.88600e-11 1.28086e-09 2 6.932730026973707e-01 6.932730026737161e-01 2.36546e-11 6.02273e-10 3 6.208392066197226e-01 6.208392066284263e-01 8.70370e-12 7.58057e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 1.891465726037070e+00 1.891465726050326e+00 1.32565e-11 1.43781e-09 2 1.523906523174732e+00 1.523906523262456e+00 8.77247e-11 5.24084e-10 3 6.884853709481488e-01 6.884853708763740e-01 7.17748e-11 2.77235e-09 * ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.685246215085504e+00 -1.685246215112939e+00 2.74343e-11 4.70808e-10 2 -1.835457330037322e+00 -1.835457330000676e+00 3.66469e-11 1.78428e-08 * 3 -9.582076561040176e-02 -9.582076564676914e-02 3.63674e-11 2.74493e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -5.556692619667242e-01 -5.556692619785573e-01 1.18331e-11 1.64038e-09 2 7.670685939292113e-01 7.670685939320759e-01 2.86460e-12 1.88866e-10 3 -6.672634872323236e-01 -6.672634872306272e-01 1.69642e-12 4.61994e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.715438776371717e+00 1.715438776439973e+00 6.82556e-11 2.04303e-10 2 8.755486728440657e-01 8.755486729700795e-01 1.26014e-10 7.56906e-10 3 -6.806257588047087e-01 -6.806257588284966e-01 2.37880e-11 6.54026e-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 discontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 7.96346e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.96346e-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: B Comment: The letter grade B was assigned because the normalized error in the computation was 7.96346e-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.