!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 Supported species : C 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 = C | a0 = 6.991379737854004 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 8.258394776640116e-01 8.258394776635911e-01 4.20441e-13 6.42624e-11 2 5.976025136050812e-01 5.976025136042566e-01 8.24563e-13 7.43372e-12 3 -6.098399978343692e-02 -6.098399978318067e-02 2.56253e-13 8.80157e-12 ----------------------------------------------------------------------------------------------------- 2 C 1 -8.791074994983462e-01 -8.791074995054730e-01 7.12674e-12 4.51129e-05 * 2 -5.919044982700780e-01 -5.919044982750661e-01 4.98812e-12 2.51799e-11 3 6.531021672921546e-02 6.531021673003438e-02 8.18928e-13 1.66948e-10 * ----------------------------------------------------------------------------------------------------- 3 C 1 -1.582342326464561e-01 -1.582342326467236e-01 2.67564e-13 6.17185e-09 * 2 1.577289825823260e-02 1.577289825773369e-02 4.98906e-13 5.21714e-12 3 2.078080370398815e-02 2.078080370489883e-02 9.10678e-13 3.38856e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 8.514244985275229e-02 8.514244985264309e-02 1.09204e-13 2.07025e-12 2 2.049716533116665e-02 2.049716533028517e-02 8.81482e-13 3.74667e-12 3 4.762186660551175e-02 4.762186660568817e-02 1.76414e-13 6.78169e-12 ----------------------------------------------------------------------------------------------------- 5 C 1 1.476814300255702e-01 1.476814300259858e-01 4.15612e-13 2.94844e-11 2 -5.057580563871372e-02 -5.057580563916318e-02 4.49453e-13 1.16679e-11 3 -1.135475323468385e-01 -1.135475323472471e-01 4.08631e-13 4.67517e-09 * ----------------------------------------------------------------------------------------------------- 6 C 1 -5.236419468678840e-02 -5.236419468641211e-02 3.76289e-13 7.67390e-12 2 1.650535507617290e-02 1.650535507620499e-02 3.20924e-14 1.45554e-11 3 -3.943943936620993e-02 -3.943943936587934e-02 3.30590e-13 5.98330e-12 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.156006244740305e-02 -2.156006244684159e-02 5.61464e-13 4.47804e-12 2 -7.395475381111292e-02 -7.395475381025778e-02 8.55149e-13 1.45250e-11 3 3.904727585625642e-02 3.904727585389847e-02 2.35795e-12 6.13206e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 8.906641778766845e-02 8.906641778312878e-02 4.53967e-12 5.81040e-11 2 -3.416204999776118e-01 -3.416204999767983e-01 8.13571e-13 3.05699e-11 3 2.407744004348982e-01 2.407744004332642e-01 1.63397e-12 8.16255e-12 ----------------------------------------------------------------------------------------------------- 9 C 1 2.819767884304472e-02 2.819767884387902e-02 8.34298e-13 1.33303e-11 2 -4.471573605742035e-02 -4.471573605698526e-02 4.35089e-13 3.61523e-12 3 1.326171835581864e-01 1.326171835598105e-01 1.62406e-12 1.69286e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 1.051835807647419e-02 1.051835807661785e-02 1.43652e-13 2.02463e-12 2 3.528468484489285e-02 3.528468484517501e-02 2.82163e-13 5.18409e-12 3 1.755329802971048e-02 1.755329802990954e-02 1.99060e-13 3.82192e-12 ----------------------------------------------------------------------------------------------------- 11 C 1 -5.148292867433791e-01 -5.148292867402313e-01 3.14782e-12 1.07295e-11 2 6.609391612983926e-01 6.609391612925837e-01 5.80891e-12 2.36121e-11 3 -2.090053652619870e-01 -2.090053652636888e-01 1.70189e-12 9.36440e-11 ----------------------------------------------------------------------------------------------------- 12 C 1 6.108588669824314e-01 6.108588669844688e-01 2.03737e-12 2.76184e-11 2 -5.307163581062456e-01 -5.307163581065927e-01 3.47056e-13 5.27067e-12 3 -4.761052175011338e-02 -4.761052175117050e-02 1.05711e-12 1.28591e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 -6.894574175942079e-02 -6.894574176075770e-02 1.33690e-12 6.66243e-12 2 1.226523340666204e-01 1.226523340665581e-01 6.23251e-14 2.08963e-09 * 3 -6.972050375602087e-02 -6.972050375858267e-02 2.56180e-12 3.06590e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 -5.482828687609932e-02 -5.482828687249540e-02 3.60392e-12 5.25194e-12 2 -2.837009955726297e-02 -2.837009955719343e-02 6.95416e-14 3.57960e-13 3 6.400946557980482e-02 6.400946557946224e-02 3.42573e-13 2.78266e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 -3.712629114050458e-03 -3.712629114456986e-03 4.06528e-13 2.17053e-12 2 2.711094951946806e-02 2.711094952126957e-02 1.80151e-12 1.32383e-11 3 -1.598794905208470e-02 -1.598794905185418e-02 2.30520e-13 7.46937e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 1.814830700230119e-01 1.814830700213706e-01 1.64127e-12 4.04449e-12 2 -1.212362065777298e-01 -1.212362065780970e-01 3.67151e-13 8.36814e-12 3 -1.168783791522475e-01 -1.168783791494785e-01 2.76898e-12 5.02452e-09 * ----------------------------------------------------------------------------------------------------- 17 C 1 1.264930764713156e-01 1.264930764716943e-01 3.78725e-13 9.67598e-12 2 3.412849732560437e-02 3.412849732584694e-02 2.42570e-13 3.93784e-12 3 2.968960429154571e-02 2.968960429116888e-02 3.76827e-13 1.87242e-12 ----------------------------------------------------------------------------------------------------- 18 C 1 -1.524705827672095e-01 -1.524705827672849e-01 7.53841e-14 5.73988e-12 2 -2.351123924160097e-02 -2.351123924173724e-02 1.36269e-13 7.89150e-12 3 8.143816578632526e-02 8.143816578782480e-02 1.49954e-12 4.23244e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 1.000182178646889e+00 1.000182178644333e+00 2.55507e-12 4.07275e-07 * 2 1.180437320370296e+00 1.180437320370172e+00 1.23235e-13 1.29916e-10 3 -4.086400334174099e-02 -4.086400334255725e-02 8.16257e-13 3.40573e-12 ----------------------------------------------------------------------------------------------------- 20 C 1 8.084248966642750e-02 8.084248966635771e-02 6.97914e-14 7.26655e-12 2 -1.086343007009104e-02 -1.086343007073686e-02 6.45818e-13 1.76592e-11 3 -1.946225290183934e-02 -1.946225290179627e-02 4.30662e-14 2.37946e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 4.306851281189097e-02 4.306851281138484e-02 5.06130e-13 1.09963e-11 2 2.516336053463495e-01 2.516336053463649e-01 1.53211e-14 9.75114e-12 3 -1.500099078907095e-01 -1.500099078903930e-01 3.16469e-13 2.43522e-12 ----------------------------------------------------------------------------------------------------- 22 C 1 -1.330611299033981e-01 -1.330611299050954e-01 1.69723e-12 3.78615e-11 2 2.695025251561089e-02 2.695025251640535e-02 7.94455e-13 1.20512e-11 3 3.968535605522062e-02 3.968535605626958e-02 1.04895e-12 4.19608e-12 ----------------------------------------------------------------------------------------------------- 23 C 1 4.981194101684448e-02 4.981194101649824e-02 3.46237e-13 1.86495e-11 2 -2.430870876848009e-02 -2.430870876855899e-02 7.88987e-14 5.26179e-12 3 3.514992717609168e-02 3.514992717559926e-02 4.92419e-13 3.84782e-13 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.073762952081834e+00 -1.073762952066075e+00 1.57589e-11 4.63408e-07 * 2 -1.159618527330481e+00 -1.159618527344739e+00 1.42582e-11 9.96869e-12 3 -7.532586017693491e-02 -7.532586017697791e-02 4.30073e-14 3.34660e-12 ----------------------------------------------------------------------------------------------------- 25 C 1 3.569976036211582e-02 3.569976036107587e-02 1.03995e-12 7.15372e-12 2 1.590383295242743e-02 1.590383295435329e-02 1.92586e-12 5.04976e-12 3 1.540199272444724e-01 1.540199272442718e-01 2.00590e-13 6.41470e-12 ----------------------------------------------------------------------------------------------------- 26 C 1 -6.845300737880246e-01 -6.845300737870366e-01 9.87987e-13 9.98052e-11 2 -9.300873212653887e-02 -9.300873212556013e-02 9.78745e-13 3.59029e-11 3 5.798224232707095e-01 5.798224232705323e-01 1.77192e-13 5.67768e-09 * ----------------------------------------------------------------------------------------------------- 27 C 1 1.030758317254827e-01 1.030758317250443e-01 4.38455e-13 2.03572e-12 2 -5.313373405023411e-02 -5.313373405024353e-02 9.41608e-15 1.36781e-11 3 -1.044687996401539e-01 -1.044687996386359e-01 1.51801e-12 4.85363e-12 ----------------------------------------------------------------------------------------------------- 28 C 1 3.742317280177724e-01 3.742317280174617e-01 3.10696e-13 6.17360e-11 2 9.581611823551822e-02 9.581611823638582e-02 8.67598e-13 7.32232e-11 3 -5.110939770087514e-01 -5.110939770118057e-01 3.05433e-12 1.35389e-08 * ----------------------------------------------------------------------------------------------------- 29 C 1 2.135920941583127e-02 2.135920941308484e-02 2.74644e-12 1.46744e-12 2 1.358932756374530e-01 1.358932756426607e-01 5.20767e-12 3.11645e-12 3 6.158396488005156e-02 6.158396488038663e-02 3.35072e-13 2.61582e-12 ----------------------------------------------------------------------------------------------------- 30 C 1 -7.863958409125009e-02 -7.863958409173448e-02 4.84390e-13 1.62892e-12 2 4.968282098637045e-02 4.968282098640210e-02 3.16552e-14 4.73225e-12 3 2.260263246442421e-02 2.260263246560167e-02 1.17746e-12 2.30329e-12 ----------------------------------------------------------------------------------------------------- 31 C 1 8.247121405380935e-02 8.247121405554775e-02 1.73840e-12 5.77377e-11 2 -1.288303927859597e-01 -1.288303927855545e-01 4.05231e-13 4.65272e-12 3 8.799075230818836e-03 8.799075230648960e-03 1.69876e-13 4.80710e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 -1.997743503968391e-02 -1.997743503958083e-02 1.03084e-13 2.12824e-12 2 -1.044206300009573e-02 -1.044206300181142e-02 1.71569e-12 1.02725e-11 3 -6.610709546816289e-02 -6.610709546830570e-02 1.42816e-13 5.53742e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 1.64306e-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 = Cu | a0 = 3.6150131225585938 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 6.799504206929191e-01 6.799504206951946e-01 2.27551e-12 2.18087e-11 2 8.420832120060049e-01 8.420832120109215e-01 4.91662e-12 6.60571e-10 3 7.745217230166229e-01 7.745217230046801e-01 1.19428e-11 8.68058e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -6.544262583074202e-01 -6.544262583187312e-01 1.13111e-11 4.24384e-11 2 -6.202149512472864e-01 -6.202149512723429e-01 2.50565e-11 1.60859e-10 3 2.497924023046773e-01 2.497924023901489e-01 8.54716e-11 2.26258e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.741770176974608e+00 1.741770176992908e+00 1.82998e-11 2.32709e-11 2 -4.799931989313427e-01 -4.799931989456588e-01 1.43161e-11 1.46473e-10 3 -2.837121044519147e+00 -2.837121044525147e+00 6.00009e-12 6.43103e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.077142238006957e+00 -1.077142238019571e+00 1.26139e-11 6.26555e-10 2 -3.211947030929260e+00 -3.211947030922920e+00 6.34026e-12 3.46927e-11 3 -6.658128234936248e-01 -6.658128234945444e-01 9.19598e-13 7.67923e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.504754722959802e+00 -1.504754722944069e+00 1.57330e-11 2.25943e-10 2 -7.263466142055683e-01 -7.263466142036364e-01 1.93190e-12 1.13651e-10 3 -7.600145292513913e-01 -7.600145292612399e-01 9.84857e-12 1.19483e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.395554004005561e+00 1.395554004092219e+00 8.66580e-11 2.90149e-10 2 -6.827727639084049e-01 -6.827727638783657e-01 3.00392e-11 2.62848e-10 3 -1.678115238219327e+00 -1.678115238216529e+00 2.79754e-12 1.75508e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.149013130149375e+00 1.149013130152512e+00 3.13705e-12 1.91864e-10 2 -5.710506865177655e-01 -5.710506865251690e-01 7.40352e-12 1.42788e-10 3 1.850322787948774e+00 1.850322787934433e+00 1.43410e-11 7.90494e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 3.455419473327959e-01 3.455419473215288e-01 1.12672e-11 1.56707e-10 2 2.733000319963952e-01 2.733000320045131e-01 8.11790e-12 4.08792e-10 3 -3.386855294344912e-01 -3.386855294500435e-01 1.55523e-11 4.19321e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -2.207833135133918e+00 -2.207833135120430e+00 1.34874e-11 4.74425e-11 2 1.150577024744599e+00 1.150577024756255e+00 1.16553e-11 1.33625e-10 3 -3.586921473724053e+00 -3.586921473745814e+00 2.17608e-11 1.11020e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 4.814861445957738e-01 4.814861445844423e-01 1.13315e-11 1.63553e-10 2 4.068095688748099e-01 4.068095688776184e-01 2.80853e-12 1.01209e-10 3 -4.925618294220050e-01 -4.925618293873684e-01 3.46367e-11 4.84379e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 4.204104666941245e+00 4.204104666957191e+00 1.59455e-11 7.59037e-11 2 3.239514614557279e-01 3.239514614664389e-01 1.07110e-11 3.67446e-10 3 2.072560419573850e+00 2.072560419586320e+00 1.24705e-11 1.97720e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -2.006327936324372e-01 -2.006327936185981e-01 1.38391e-11 2.34135e-10 2 -5.570859765727620e-03 -5.570859789016220e-03 2.32886e-11 1.97637e-10 3 2.136166685371153e-01 2.136166685403331e-01 3.21784e-12 3.25505e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.570043718861324e+00 -1.570043718801959e+00 5.93650e-11 4.95401e-10 2 2.115566749899970e+00 2.115566749889455e+00 1.05156e-11 4.70485e-10 3 -4.780505314226403e-01 -4.780505314203908e-01 2.24953e-12 7.36678e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -1.427964014071583e-01 -1.427964014100762e-01 2.91792e-12 1.17290e-10 2 -4.779003912508166e-01 -4.779003912715722e-01 2.07556e-11 1.25321e-09 3 1.129627853715126e-02 1.129627853839288e-02 1.24162e-12 1.14080e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 6.218052149082830e-01 6.218052149285362e-01 2.02532e-11 1.00617e-10 2 1.317310928298467e+00 1.317310928236489e+00 6.19780e-11 6.22634e-10 3 9.147575379569194e-01 9.147575379347356e-01 2.21838e-11 1.83069e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -9.129351945434826e-01 -9.129351945551860e-01 1.17034e-11 8.43876e-11 2 9.010937866016381e-01 9.010937866037633e-01 2.12519e-12 7.24110e-11 3 -8.518858648097786e-01 -8.518858647997655e-01 1.00131e-11 7.92657e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -2.890610666241660e+00 -2.890610666252129e+00 1.04690e-11 1.45832e-10 2 -1.615309863395324e+00 -1.615309863388876e+00 6.44773e-12 2.78504e-11 3 1.801613949213319e+00 1.801613949228600e+00 1.52809e-11 6.48635e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 3.047086314057633e+00 3.047086314041374e+00 1.62594e-11 2.49326e-10 2 1.351951993153838e+00 1.351951993127139e+00 2.66989e-11 4.72382e-11 3 1.330446038014808e+00 1.330446038039415e+00 2.46070e-11 5.74123e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 6.705356094281191e-01 6.705356094283783e-01 2.59237e-13 3.56432e-11 2 -7.530815366671566e-01 -7.530815366715308e-01 4.37417e-12 2.08615e-09 * 3 -3.549264024769025e-01 -3.549264024726919e-01 4.21063e-12 2.96853e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -7.955435296042319e-01 -7.955435296007927e-01 3.43925e-12 7.04721e-11 2 1.028446668607738e+00 1.028446668622268e+00 1.45297e-11 9.63071e-10 3 1.057863858004279e-01 1.057863857851639e-01 1.52640e-11 1.32508e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.375105989799766e-01 -1.375105989597810e-01 2.01955e-11 1.21229e-09 2 -5.251505699026182e-01 -5.251505698785980e-01 2.40202e-11 4.42029e-10 3 6.794807427028627e-01 6.794807426582956e-01 4.45671e-11 1.76646e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 2.545182629239968e-02 2.545182629720159e-02 4.80191e-12 1.57605e-10 2 -1.118688622369008e+00 -1.118688622370389e+00 1.38112e-12 8.73492e-11 3 -1.566189949473394e-01 -1.566189949391296e-01 8.20974e-12 5.70299e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.142402615896205e-01 -6.142402615890349e-01 5.85643e-13 4.50394e-11 2 7.021513858219179e-01 7.021513858379420e-01 1.60241e-11 5.49533e-11 3 -6.509563578906388e-01 -6.509563578823304e-01 8.30835e-12 8.25342e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 7.535408883750634e-02 7.535408884730646e-02 9.80012e-12 5.09309e-09 * 2 2.460023407494013e-01 2.460023406805591e-01 6.88422e-11 1.72461e-10 3 3.139402437556065e-02 3.139402440727734e-02 3.17167e-11 5.41240e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.668056714289598e+00 -1.668056714298038e+00 8.44036e-12 4.40370e-11 2 2.370765341091379e+00 2.370765341083317e+00 8.06244e-12 4.01922e-10 3 2.692088903260117e+00 2.692088903253044e+00 7.07345e-12 8.70986e-09 * ----------------------------------------------------------------------------------------------------- 26 Cu 1 -4.516935357597886e-02 -4.516935363438076e-02 5.84019e-11 1.66752e-10 2 2.644826039351637e+00 2.644826039334712e+00 1.69251e-11 1.29377e-10 3 -3.350153845541704e+00 -3.350153845557171e+00 1.54663e-11 2.98123e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -7.575850462897747e-02 -7.575850460990087e-02 1.90766e-11 5.55338e-10 2 -2.997060021271415e+00 -2.997060021242368e+00 2.90470e-11 1.67004e-10 3 1.738085131712278e+00 1.738085131701207e+00 1.10705e-11 4.09044e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 4.123224575325973e-02 4.123224575580513e-02 2.54541e-12 7.56857e-11 2 -5.244795119923015e-01 -5.244795119709038e-01 2.13977e-11 4.91775e-10 3 -4.204673664927908e-01 -4.204673664904282e-01 2.36261e-12 6.82341e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -7.287254986547397e-01 -7.287254986839453e-01 2.92056e-11 1.71041e-10 2 -2.115731538223272e+00 -2.115731538195179e+00 2.80931e-11 1.67098e-10 3 1.375674922120639e+00 1.375674922011924e+00 1.08715e-10 3.00711e-09 * ----------------------------------------------------------------------------------------------------- 30 Cu 1 5.287552400252663e-01 5.287552400481693e-01 2.29030e-11 5.77079e-09 * 2 1.846286855663877e-02 1.846286858037117e-02 2.37324e-11 3.43128e-10 3 -6.505593207162002e-01 -6.505593207139132e-01 2.28695e-12 1.43394e-09 * ----------------------------------------------------------------------------------------------------- 31 Cu 1 7.934655380344772e-01 7.934655380515186e-01 1.70415e-11 6.15151e-10 2 -2.545997406994903e-01 -2.545997407920081e-01 9.25178e-11 3.17123e-10 3 6.988729668516408e-01 6.988729668608833e-01 9.24250e-12 2.07906e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -5.749269776119423e-01 -5.749269776196527e-01 7.71039e-12 1.50763e-10 2 9.865985000665944e-01 9.865985000634639e-01 3.13050e-12 3.65213e-11 3 7.325402704352698e-01 7.325402704274806e-01 7.78921e-12 3.63404e-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 = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 4.18043e-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 = C Cu | a0 = 7.1593151807785045 | (Configuration in file "config-CCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 4.280768549185336e-01 4.280768549188624e-01 3.28737e-13 2.07142e-10 2 3.244879248718880e-01 3.244879248756563e-01 3.76832e-12 4.93420e-11 3 2.752966732772563e-01 2.752966732853450e-01 8.08875e-12 2.06642e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -3.144433150726090e-01 -3.144433150760828e-01 3.47378e-12 4.93313e-10 * 2 -4.596538761600594e-01 -4.596538761637233e-01 3.66390e-12 1.39649e-11 3 4.268641079467977e-01 4.268641079532165e-01 6.41875e-12 1.98591e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -3.577485829399205e-01 -3.577485829422319e-01 2.31143e-12 1.39741e-10 2 -2.526494718115976e-01 -2.526494718190618e-01 7.46420e-12 1.95166e-11 3 -8.512130805905140e-01 -8.512130805967879e-01 6.27387e-12 1.96499e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -9.668532307274182e-02 -9.668532307802180e-02 5.27998e-12 2.62462e-10 2 5.601233397156241e-02 5.601233398084857e-02 9.28616e-12 8.21811e-11 3 -5.619544632599345e-01 -5.619544632526274e-01 7.30704e-12 1.01647e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 5.497556211418985e-01 5.497556211467176e-01 4.81915e-12 6.30436e-11 2 1.852497295932581e-01 1.852497296004980e-01 7.23993e-12 7.22875e-11 3 -1.584778975390692e-03 -1.584778967519440e-03 7.87125e-12 3.10844e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -5.428754553135854e-01 -5.428754553096331e-01 3.95228e-12 4.66349e-11 2 -2.106099650727287e-01 -2.106099650726437e-01 8.50431e-14 2.69832e-11 3 6.735796638088416e-01 6.735796638072244e-01 1.61715e-12 3.67815e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -5.542754863480319e-01 -5.542754863467330e-01 1.29896e-12 5.59180e-11 2 7.051109110735820e-01 7.051109110664935e-01 7.08855e-12 9.96517e-11 3 2.337534507389542e-01 2.337534507428400e-01 3.88578e-12 3.20670e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 1.269803325229874e+00 1.269803325246920e+00 1.70464e-11 1.16073e-10 2 7.255054144202323e-01 7.255054144021075e-01 1.81248e-11 1.47882e-10 3 -3.534814506029894e-01 -3.534814506056809e-01 2.69151e-12 6.10486e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 2.233362795862642e-01 2.233362795878495e-01 1.58532e-12 4.99627e-11 2 1.402673136141601e-01 1.402673136137177e-01 4.42313e-13 5.63926e-11 3 3.122327763801866e-01 3.122327763922428e-01 1.20562e-11 1.50757e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -4.301461928612154e-01 -4.301461928689800e-01 7.76462e-12 2.80859e-12 2 -1.465042722992218e-01 -1.465042722977347e-01 1.48712e-12 8.74838e-11 3 5.592980418015077e-01 5.592980418019702e-01 4.62519e-13 1.34660e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 1.000584314672729e-01 1.000584314702713e-01 2.99842e-12 5.98546e-11 2 3.104311893835897e-01 3.104311893702424e-01 1.33473e-11 5.34964e-11 3 -2.878071901020360e-01 -2.878071900933029e-01 8.73318e-12 7.36545e-11 ----------------------------------------------------------------------------------------------------- 12 C 1 9.487541670639954e-02 9.487541669430997e-02 1.20896e-11 4.28459e-10 * 2 -1.734546966841475e-01 -1.734546966869947e-01 2.84717e-12 4.89625e-11 3 -7.442357070782630e-01 -7.442357070777006e-01 5.62439e-13 9.07212e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 3.874230900806119e-01 3.874230900988098e-01 1.81979e-11 4.54887e-11 2 -3.364535449971912e-01 -3.364535449954863e-01 1.70486e-12 3.19103e-11 3 2.087504654430196e-01 2.087504654425530e-01 4.66599e-13 2.41956e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 -1.781480618016188e-01 -1.781480618054267e-01 3.80790e-12 5.82556e-11 2 -2.028113094646201e-01 -2.028113094635635e-01 1.05654e-12 1.91245e-10 3 1.497230914913221e-01 1.497230914939889e-01 2.66673e-12 8.57813e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -7.903664007668580e-01 -7.903664007632527e-01 3.60534e-12 3.30318e-10 * 2 -2.199349200859709e-01 -2.199349200849852e-01 9.85684e-13 1.62163e-11 3 3.755660431216131e-01 3.755660431172670e-01 4.34602e-12 3.52077e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 2.287467394916672e-01 2.287467394914419e-01 2.25348e-13 1.57093e-11 2 -3.367384330845101e-01 -3.367384330799754e-01 4.53471e-12 9.49985e-12 3 3.394083430102257e-01 3.394083430030105e-01 7.21523e-12 4.52629e-10 * ----------------------------------------------------------------------------------------------------- 17 C 1 -1.312580555734508e-03 -1.312580561803159e-03 6.06865e-12 2.07635e-11 2 3.615912402876966e-01 3.615912402933432e-01 5.64659e-12 4.18790e-11 3 8.657259048333003e-01 8.657259048173612e-01 1.59390e-11 3.90674e-10 * ----------------------------------------------------------------------------------------------------- 18 C 1 -4.178571426454005e-01 -4.178571426562621e-01 1.08615e-11 5.49928e-11 2 -5.297292932842496e-01 -5.297292932850994e-01 8.49876e-13 1.22519e-11 3 9.189081699291453e-01 9.189081699310296e-01 1.88438e-12 3.47125e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -1.652748015570245e-01 -1.652748015551528e-01 1.87170e-12 6.31504e-11 2 5.763239455972260e-01 5.763239455937876e-01 3.43836e-12 4.10144e-10 * 3 -5.151356934926399e-01 -5.151356934919235e-01 7.16427e-13 4.98032e-10 * ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.305770790563114e-01 6.305770790535007e-01 2.81075e-12 8.96461e-11 2 -4.051709997890112e-01 -4.051709997845077e-01 4.50351e-12 2.16801e-10 3 -4.587465401293613e-01 -4.587465401273854e-01 1.97597e-12 1.91817e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 7.936122902606995e-01 7.936122902614520e-01 7.52509e-13 5.39919e-11 2 6.570285208553164e-01 6.570285208559852e-01 6.68798e-13 6.87694e-12 3 2.623470805052774e-01 2.623470805107376e-01 5.46019e-12 1.73092e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -7.462647536040775e-01 -7.462647535976611e-01 6.41642e-12 1.69939e-11 2 -3.603271411020706e-01 -3.603271411073213e-01 5.25063e-12 3.91320e-11 3 -6.054052958963066e-01 -6.054052959026143e-01 6.30762e-12 1.39505e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -4.165222986600315e-01 -4.165222986495803e-01 1.04512e-11 2.60822e-11 2 2.725169360948649e-01 2.725169360951356e-01 2.70672e-13 6.57074e-10 * 3 -5.239689944747177e-01 -5.239689944789250e-01 4.20730e-12 3.83573e-10 * ----------------------------------------------------------------------------------------------------- 24 C 1 -1.533887136562924e-01 -1.533887136569654e-01 6.72934e-13 3.86364e-11 2 -5.370011620641278e-01 -5.370011620666264e-01 2.49856e-12 1.31744e-09 * 3 -2.537247163764984e-01 -2.537247163693511e-01 7.14734e-12 6.62822e-10 * ----------------------------------------------------------------------------------------------------- 25 C 1 -3.125495911925264e-01 -3.125495911945123e-01 1.98591e-12 4.28328e-11 2 -1.410566546418250e-01 -1.410566546291231e-01 1.27018e-11 8.17526e-11 3 1.512489971413823e-01 1.512489971150446e-01 2.63378e-11 8.81497e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 5.075951499697724e-01 5.075951499709470e-01 1.17462e-12 8.02388e-11 2 3.963187823987898e-01 3.963187824081665e-01 9.37672e-12 5.49117e-11 3 1.050354228980733e-01 1.050354229026268e-01 4.55348e-12 7.43457e-11 ----------------------------------------------------------------------------------------------------- 27 C 1 8.505236458429369e-02 8.505236457819622e-02 6.09747e-12 7.20621e-11 2 -5.034748765584246e-02 -5.034748765915738e-02 3.31492e-12 5.98721e-11 3 -1.831248436098028e-02 -1.831248435953561e-02 1.44466e-12 4.64380e-12 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -6.480818083575117e-02 -6.480818083567644e-02 7.47319e-14 3.18286e-11 2 6.592775019432270e-02 6.592775019536136e-02 1.03866e-12 6.16593e-11 3 1.859244456735973e-01 1.859244456696691e-01 3.92822e-12 8.49126e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 1.105909267194022e+00 1.105909267180469e+00 1.35529e-11 3.28910e-11 2 3.395092478627647e-01 3.395092478593739e-01 3.39079e-12 8.68888e-12 3 -1.074498464833782e-01 -1.074498464710391e-01 1.23390e-11 5.33948e-10 * ----------------------------------------------------------------------------------------------------- 30 Cu 1 -7.620170882401288e-01 -7.620170882444212e-01 4.29234e-12 1.71682e-11 2 -6.506124430365156e-01 -6.506124430389643e-01 2.44871e-12 4.36163e-11 3 -6.657293972077634e-02 -6.657293971951568e-02 1.26066e-12 4.01173e-11 ----------------------------------------------------------------------------------------------------- 31 C 1 -2.934582006939500e-01 -2.934582006832249e-01 1.07251e-11 2.70453e-10 2 5.042513973951783e-01 5.042513973949667e-01 2.11609e-13 3.93686e-10 * 3 -1.886096007760832e-01 -1.886096007774322e-01 1.34903e-12 3.12401e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.933202601298774e-01 1.933202601322221e-01 2.34474e-12 6.70897e-11 2 -6.074769663807431e-01 -6.074769663813037e-01 5.60552e-13 7.44838e-12 3 -5.054598956806304e-01 -5.054598956806455e-01 1.50990e-14 2.14585e-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 = 3: |F_model - F_numer| error = ----------------------- = 4.96678e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.96678e-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 4.96678e-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.