Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2023-05-09 19:36:47) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KangSaLee_2009_ZrAgCu__MO_813575892799_002 Supported species : Ag Cu Zr 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 = Ag | a0 = 4.072935104370117 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 2.715168270404630e-01 2.715168270647133e-01 2.42502e-11 1.71489e-10 2 -3.069697609759338e-01 -3.069697609762286e-01 2.94820e-13 2.20156e-10 3 -5.080587053207464e-01 -5.080587052583352e-01 6.24112e-11 3.99164e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -1.533010200085552e+00 -1.533010200069128e+00 1.64235e-11 2.53853e-10 2 1.364608095654241e+00 1.364608095649059e+00 5.18163e-12 8.31233e-11 3 3.969619642146925e-01 3.969619642050535e-01 9.63901e-12 5.01904e-12 ----------------------------------------------------------------------------------------------------- 3 Ag 1 5.803650623597680e-01 5.803650623469626e-01 1.28054e-11 1.11212e-10 2 2.551178654170437e-01 2.551178654229867e-01 5.94297e-12 4.99421e-11 3 -3.581888669418336e-02 -3.581888669109679e-02 3.08658e-12 1.69936e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 4.675549479117497e-01 4.675549479110028e-01 7.46903e-13 5.25230e-11 2 6.491263120394424e-01 6.491263120580221e-01 1.85797e-11 2.83928e-10 3 6.758674224693291e-01 6.758674223988407e-01 7.04884e-11 1.34054e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 6.436969417548719e-01 6.436969417558100e-01 9.38138e-13 7.13515e-11 2 -1.424325351226010e+00 -1.424325351234900e+00 8.89000e-12 9.97511e-11 3 4.039470988157480e-01 4.039470988267238e-01 1.09758e-11 2.37491e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 1.449286919011637e-01 1.449286918976581e-01 3.50564e-12 1.31202e-10 2 6.738206289752519e-01 6.738206289753862e-01 1.34337e-13 3.62753e-11 3 7.223814187603865e-02 7.223814187881959e-02 2.78094e-12 1.77503e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 7.796284048326126e-01 7.796284048294081e-01 3.20455e-12 1.17677e-10 2 -2.142948316697727e+00 -2.142948316757081e+00 5.93534e-11 1.24134e-10 3 -2.210179878274181e+00 -2.210179878267059e+00 7.12141e-12 4.74726e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.525178392525570e+00 -1.525178392509953e+00 1.56162e-11 3.19200e-11 2 -7.176445090957604e-01 -7.176445090967267e-01 9.66338e-13 1.02173e-10 3 -4.380865362954026e-01 -4.380865362694331e-01 2.59696e-11 3.16606e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 2.053754404361956e-02 2.053754404341655e-02 2.03011e-13 4.46788e-10 2 -4.705508306636927e-01 -4.705508306536142e-01 1.00785e-11 1.50320e-11 3 2.153691049245166e-01 2.153691049376897e-01 1.31732e-11 4.75678e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -1.043888926938842e+00 -1.043888926925974e+00 1.28682e-11 9.11118e-11 2 9.379041107791061e-01 9.379041108061913e-01 2.70852e-11 1.15598e-10 3 -9.923793719452171e-01 -9.923793719339074e-01 1.13097e-11 1.19380e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 2.090275519316809e-02 2.090275516878047e-02 2.43876e-11 2.45144e-11 2 -1.238965231162171e+00 -1.238965231165953e+00 3.78186e-12 1.22177e-10 3 -2.170216829867544e-01 -2.170216829856752e-01 1.07925e-12 1.27020e-08 * ----------------------------------------------------------------------------------------------------- 12 Ag 1 1.749484204620659e-01 1.749484204519355e-01 1.01304e-11 5.34610e-10 2 8.264949822643974e-01 8.264949822004027e-01 6.39947e-11 2.22000e-10 3 -6.643037718289236e-01 -6.643037718142597e-01 1.46639e-11 4.58378e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -8.787472058207868e-01 -8.787472056844535e-01 1.36333e-10 1.09923e-09 * 2 -1.832087516629572e+00 -1.832087516597364e+00 3.22080e-11 3.50765e-10 3 -2.537787147713881e+00 -2.537787147675438e+00 3.84426e-11 3.26397e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 1.989624088212198e-01 1.989624087745519e-01 4.66680e-11 2.47475e-10 2 7.048345963093643e-01 7.048345963250353e-01 1.56710e-11 2.96934e-11 3 -1.028736673305828e-01 -1.028736673352334e-01 4.65064e-12 2.41614e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.260530841725332e+00 2.260530841733711e+00 8.37863e-12 3.67617e-10 2 -1.046722670914667e+00 -1.046722670928316e+00 1.36495e-11 4.94364e-10 3 8.122760453612944e-01 8.122760454476353e-01 8.63409e-11 2.03521e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 9.234669042707474e-01 9.234669043502417e-01 7.94943e-11 2.64372e-10 2 1.681488867880170e+00 1.681488867881564e+00 1.39400e-12 1.44868e-10 3 1.121170094660787e+00 1.121170094585054e+00 7.57334e-11 1.51623e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 2.599223505555741e-01 2.599223505646577e-01 9.08362e-12 8.84069e-11 2 1.980177309809961e-01 1.980177310108595e-01 2.98633e-11 1.12830e-10 3 -3.581577580011818e-01 -3.581577579598590e-01 4.13228e-11 1.64634e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 9.978585210997322e-02 9.978585208273208e-02 2.72411e-11 2.44310e-10 2 3.132410664310885e-01 3.132410663681900e-01 6.28984e-11 9.37547e-11 3 2.141843510999859e-01 2.141843510948166e-01 5.16925e-12 2.02610e-11 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -1.733018423085358e-02 -1.733018423650380e-02 5.65021e-12 9.92742e-10 * 2 4.795919665168371e-01 4.795919665484730e-01 3.16359e-11 1.61415e-10 3 -2.965863486275785e-01 -2.965863485579848e-01 6.95937e-11 5.82487e-11 ----------------------------------------------------------------------------------------------------- 20 Ag 1 4.908161430899708e-01 4.908161430869051e-01 3.06577e-12 1.28273e-10 2 2.407696004807294e-01 2.407696004953856e-01 1.46562e-11 7.74632e-11 3 -2.649285398150267e-01 -2.649285398193915e-01 4.36484e-12 7.44422e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.106716532427626e+00 -1.106716532502972e+00 7.53464e-11 1.82167e-10 2 2.313801903632582e-01 2.313801903736070e-01 1.03488e-11 7.45851e-12 3 1.069338897334180e+00 1.069338897358483e+00 2.43028e-11 6.88021e-11 ----------------------------------------------------------------------------------------------------- 22 Ag 1 5.998535358457183e-01 5.998535358039351e-01 4.17832e-11 9.03220e-11 2 1.953181101098231e+00 1.953181101098692e+00 4.61187e-13 1.71006e-08 * 3 1.986517354746491e+00 1.986517354721510e+00 2.49814e-11 9.41662e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -5.395724375182225e-01 -5.395724375143592e-01 3.86324e-12 1.33792e-10 2 3.940610325925208e-01 3.940610325820454e-01 1.04755e-11 6.46291e-11 3 -5.255178579327495e-01 -5.255178579295728e-01 3.17668e-12 1.09106e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 1.836667165720261e-01 1.836667165715335e-01 4.92606e-13 6.29960e-11 2 -1.197148385544239e-01 -1.197148385481352e-01 6.28873e-12 2.79141e-10 3 -6.512110285415020e-01 -6.512110285375863e-01 3.91576e-12 1.19211e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.062256956179652e+00 -1.062256956188662e+00 9.00968e-12 3.17160e-11 2 -1.348380587628766e+00 -1.348380587669774e+00 4.10081e-11 8.82006e-11 3 1.700011412042836e+00 1.700011412063209e+00 2.03737e-11 3.06464e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.082910489971389e+00 -1.082910489973996e+00 2.60725e-12 3.48740e-10 2 7.941451058754583e-01 7.941451058801761e-01 4.71778e-12 1.03792e-10 3 -1.471660565061134e+00 -1.471660565094334e+00 3.31997e-11 1.79374e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.307611006626942e+00 1.307611006649894e+00 2.29521e-11 2.41862e-10 2 -2.313812198152345e+00 -2.313812198149007e+00 3.33777e-12 7.99849e-11 3 2.427307293985363e-01 2.427307293741778e-01 2.43585e-11 1.91261e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.480324203055488e+00 -1.480324203065609e+00 1.01217e-11 1.37155e-10 2 1.422071341740433e+00 1.422071341737718e+00 2.71538e-12 2.25804e-11 3 -1.717611184484882e-01 -1.717611184586126e-01 1.01243e-11 9.61572e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -1.243344137814223e+00 -1.243344137811113e+00 3.10973e-12 1.12022e-10 2 -9.699179712410594e-01 -9.699179712331806e-01 7.87881e-12 1.44382e-10 3 -4.040295885571043e-01 -4.040295885594581e-01 2.35384e-12 2.96093e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -3.102902724302264e-02 -3.102902724089105e-02 2.13159e-12 3.80068e-11 2 7.451993848002385e-01 7.451993848080519e-01 7.81342e-12 1.87826e-10 3 4.494214850997473e-01 4.494214851025353e-01 2.78805e-12 2.48991e-11 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.428352403081419e+00 1.428352402929139e+00 1.52279e-10 3.39616e-10 2 -1.093044911357132e+00 -1.093044911353403e+00 3.72924e-12 8.88398e-10 * 3 9.976702054872495e-01 9.976702054695239e-01 1.77256e-11 4.63436e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 6.872609356128223e-01 6.872609356145681e-01 1.74583e-12 5.35492e-11 2 1.160030714100453e+00 1.160030714112075e+00 1.16216e-11 3.12697e-11 3 1.492658145843205e+00 1.492658145835641e+00 7.56439e-12 1.21941e-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 = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 1.16672e-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 = 3.6133155822753906 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -9.806021173395326e-01 -9.806021173321624e-01 7.37022e-12 7.64018e-11 2 1.072471039656039e-01 1.072471039529441e-01 1.26598e-11 2.29487e-09 * 3 -1.111023370759329e+00 -1.111023370769510e+00 1.01812e-11 3.87774e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -1.798328779394157e+00 -1.798328779385380e+00 8.77742e-12 2.42918e-10 2 2.039319650646431e+00 2.039319650637264e+00 9.16733e-12 8.87685e-11 3 5.422319275825472e-01 5.422319275726830e-01 9.86422e-12 6.91465e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 6.500443876770128e-01 6.500443876957898e-01 1.87770e-11 9.28218e-11 2 -8.123451179334348e-01 -8.123451179425720e-01 9.13725e-12 1.48355e-10 3 3.796125103130252e-01 3.796125102945407e-01 1.84845e-11 1.24406e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.113305950112383e-01 6.113305950220703e-01 1.08320e-11 7.32220e-10 2 2.671865289380549e-01 2.671865289419750e-01 3.92003e-12 4.18332e-11 3 2.101096387130293e-01 2.101096386914203e-01 2.16090e-11 3.72924e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 2.728438653139050e+00 2.728438653141261e+00 2.21068e-12 1.67898e-10 2 -2.093314361710419e+00 -2.093314361715859e+00 5.44054e-12 1.29334e-10 3 5.914074096347183e-01 5.914074096250446e-01 9.67371e-12 7.09007e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -8.629070882179594e-01 -8.629070881837468e-01 3.42125e-11 2.56799e-10 2 1.996300970070953e-01 1.996300970235469e-01 1.64516e-11 1.38320e-10 3 7.102090150219897e-01 7.102090150111150e-01 1.08747e-11 1.09178e-09 * ----------------------------------------------------------------------------------------------------- 7 Cu 1 -5.832336774380031e-01 -5.832336774480320e-01 1.00289e-11 9.84492e-11 2 5.987300635977438e-01 5.987300635883486e-01 9.39526e-12 2.62119e-09 * 3 1.926830805279164e-01 1.926830805122195e-01 1.56969e-11 5.89655e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 3.003149527523806e+00 3.003149527498771e+00 2.50351e-11 1.94796e-09 * 2 1.637388460492295e+00 1.637388460514067e+00 2.17717e-11 4.62521e-11 3 -3.435010927574256e+00 -3.435010927470825e+00 1.03431e-10 4.76327e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -8.797909465763155e-01 -8.797909465652082e-01 1.11073e-11 1.41993e-10 2 6.841395916416826e-01 6.841395916282712e-01 1.34114e-11 1.01221e-10 3 4.540995125714349e-01 4.540995125874208e-01 1.59858e-11 2.29075e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 5.604387430917690e-01 5.604387430960794e-01 4.31044e-12 6.65694e-11 2 -4.942126909548831e-01 -4.942126909469916e-01 7.89152e-12 2.00643e-10 3 6.173079372695087e-01 6.173079372561602e-01 1.33485e-11 9.34158e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.176711491153881e+00 -1.176711491191768e+00 3.78868e-11 1.44685e-10 2 1.088509002439492e-01 1.088509002251550e-01 1.87942e-11 3.74613e-11 3 1.828456282643076e+00 1.828456282665301e+00 2.22249e-11 2.66046e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 9.455795669216170e-01 9.455795669043031e-01 1.73139e-11 2.18269e-10 2 -4.750521062436888e-01 -4.750521062419478e-01 1.74100e-12 6.27506e-11 3 -3.187938194109184e-01 -3.187938194031108e-01 7.80764e-12 3.34499e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.380476420956307e+00 1.380476420966001e+00 9.69358e-12 8.17533e-11 2 2.114853389457999e-01 2.114853389548770e-01 9.07707e-12 4.18296e-11 3 -3.898911482546643e-01 -3.898911482432235e-01 1.14408e-11 1.73394e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.220764637225481e-01 -5.220764636909018e-01 3.16464e-11 5.28499e-11 2 -7.510400294297611e-01 -7.510400294313438e-01 1.58273e-12 1.84496e-11 3 7.647257991818365e-01 7.647257991847607e-01 2.92422e-12 1.27554e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -1.011925576009791e+00 -1.011925576048793e+00 3.90017e-11 1.29038e-10 2 2.030485985678828e-01 2.030485985229589e-01 4.49240e-11 8.90280e-11 3 -4.109966361204120e-01 -4.109966360959561e-01 2.44559e-11 1.46828e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -5.631466942218055e-01 -5.631466941925660e-01 2.92395e-11 5.67574e-11 2 -8.562771200224234e-01 -8.562771199905983e-01 3.18251e-11 1.45102e-10 3 -3.461429277061225e-01 -3.461429276901899e-01 1.59326e-11 1.04039e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -7.347365048064519e-01 -7.347365048201971e-01 1.37452e-11 1.98480e-10 2 1.723580238843447e-01 1.723580238831636e-01 1.18108e-12 9.44510e-11 3 -1.625705913162322e+00 -1.625705913139969e+00 2.23528e-11 6.08585e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -3.004188456717525e+00 -3.004188456555267e+00 1.62259e-10 4.74976e-11 2 1.825998421221877e+00 1.825998421263451e+00 4.15745e-11 1.72593e-10 3 2.709648159077752e+00 2.709648159112339e+00 3.45870e-11 1.17222e-09 * ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.408172910204627e+00 1.408172910236759e+00 3.21316e-11 6.61289e-11 2 3.286410751126652e-01 3.286410751247253e-01 1.20601e-11 1.93188e-10 3 4.791654945367764e-01 4.791654945666871e-01 2.99107e-11 3.88690e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -9.785722243720093e-01 -9.785722243694660e-01 2.54330e-12 9.61501e-11 2 -2.230498231487494e+00 -2.230498231501018e+00 1.35238e-11 1.67887e-10 3 1.421722914413788e+00 1.421722914390296e+00 2.34919e-11 1.29777e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 1.373169847142828e+00 1.373169847143136e+00 3.08198e-13 2.19069e-10 2 -1.293643771076268e+00 -1.293643771115116e+00 3.88480e-11 7.94990e-10 3 1.724922399516117e+00 1.724922399496235e+00 1.98817e-11 1.77810e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -8.866321658300025e-01 -8.866321658085716e-01 2.14309e-11 2.42165e-11 2 9.257149095886010e-01 9.257149096279647e-01 3.93636e-11 1.43023e-10 3 -9.508134053105786e-01 -9.508134052554372e-01 5.51413e-11 5.74321e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.394769841177185e-01 -6.394769841126998e-01 5.01865e-12 7.98401e-11 2 -4.978035887258849e-01 -4.978035887134144e-01 1.24705e-11 2.47356e-10 3 4.646223252374355e-01 4.646223252687288e-01 3.12933e-11 6.80052e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 9.623198129690021e-02 9.623198136065592e-02 6.37557e-11 1.34703e-10 2 -5.248997128213764e-02 -5.248997124610166e-02 3.60360e-11 4.21881e-09 * 3 -8.829420468765853e-01 -8.829420468997065e-01 2.31212e-11 5.86545e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.724499703834978e+00 -2.724499703834539e+00 4.38316e-13 2.04018e-09 * 2 -1.763793181876005e+00 -1.763793181851731e+00 2.42741e-11 1.72902e-10 3 -6.119174370044273e+00 -6.119174370031974e+00 1.22986e-11 1.06607e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 3.257943618592118e+00 3.257943618562754e+00 2.93645e-11 2.44008e-10 2 2.292571206451298e+00 2.292571206400591e+00 5.07061e-11 2.63639e-10 3 -3.421960992375703e+00 -3.421960992447850e+00 7.21476e-11 4.55861e-09 * ----------------------------------------------------------------------------------------------------- 27 Cu 1 5.047760381239812e+00 5.047760381283168e+00 4.33555e-11 8.56934e-09 * 2 -1.271832330244470e+00 -1.271832330251575e+00 7.10476e-12 1.43200e-09 * 3 4.329503875758853e+00 4.329503875752177e+00 6.67555e-12 1.47647e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -3.771919275558145e+00 -3.771919275559292e+00 1.14708e-12 9.33569e-11 2 2.306399047283693e+00 2.306399047284689e+00 9.95648e-13 1.50044e-09 * 3 2.750946858982162e+00 2.750946858985941e+00 3.77964e-12 8.49970e-10 * ----------------------------------------------------------------------------------------------------- 29 Cu 1 -8.445040431744127e-02 -8.445040431845507e-02 1.01380e-12 6.56724e-10 2 -1.437340686431393e+00 -1.437340686435853e+00 4.45999e-12 2.76107e-10 3 -1.733980025193743e+00 -1.733980025134545e+00 5.91980e-11 1.41269e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 9.767264405049388e-01 9.767264404938260e-01 1.11129e-11 2.04984e-10 2 4.077250355200557e-02 4.077250356163140e-02 9.62583e-12 2.62551e-10 3 -1.061490614318396e+00 -1.061490614219154e+00 9.92419e-11 1.49339e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.980469223675466e+00 1.980469223681449e+00 5.98321e-12 7.22697e-11 2 -2.263528155244568e+00 -2.263528155259001e+00 1.44325e-11 9.58140e-11 3 3.159105744790368e-01 3.159105744964952e-01 1.74584e-11 1.77158e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -2.816733743349226e+00 -2.816733743309967e+00 3.92588e-11 3.67262e-11 2 2.343689821521809e+00 2.343689821569760e+00 4.79505e-11 4.14571e-10 3 1.320640481646302e+00 1.320640481707318e+00 6.10163e-11 2.57880e-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 = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 6.62521e-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 = Zr | a0 = 4.532810211181641 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.264100920776550e-01 1.264100920680444e-01 9.61056e-12 9.76495e-10 2 2.196876555039602e-01 2.196876555081379e-01 4.17769e-12 1.57817e-09 3 -3.291162552542138e-01 -3.291162552507809e-01 3.43292e-12 1.45117e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 6.449172615685620e-01 6.449172615986812e-01 3.01192e-11 1.10413e-10 2 -1.320957873883009e+00 -1.320957873860309e+00 2.27005e-11 1.27932e-10 3 1.123109039168719e+00 1.123109039171415e+00 2.69651e-12 2.61214e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -5.359894254340227e-02 -5.359894253298186e-02 1.04204e-11 1.64447e-11 2 1.376574003382667e+00 1.376574003382045e+00 6.21725e-13 1.92032e-10 3 4.778587978313618e-01 4.778587978429816e-01 1.16199e-11 1.50956e-10 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -1.144073142349580e+00 -1.144073142386704e+00 3.71239e-11 2.35183e-09 2 3.949086263145707e-01 3.949086263465926e-01 3.20218e-11 9.81613e-11 3 5.348023242122920e-01 5.348023242151794e-01 2.88736e-12 1.34324e-11 ----------------------------------------------------------------------------------------------------- 5 Zr 1 4.635452693465527e-01 4.635452693921404e-01 4.55877e-11 5.31367e-11 2 4.340568707763527e-01 4.340568707575411e-01 1.88116e-11 8.42977e-11 3 4.458547599027074e-02 4.458547597115065e-02 1.91201e-11 2.00331e-09 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -6.097398928813504e-01 -6.097398929060556e-01 2.47051e-11 1.22383e-10 2 -1.400014639995617e-03 -1.400014649095175e-03 9.09956e-12 1.48892e-10 3 6.775258107415086e-01 6.775258107113554e-01 3.01532e-11 1.46119e-09 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -2.814126459578747e-01 -2.814126459663944e-01 8.51968e-12 7.98847e-10 2 -6.500941865881585e-01 -6.500941865882931e-01 1.34559e-13 1.56041e-10 3 -7.252496353563995e-01 -7.252496353164420e-01 3.99575e-11 4.90523e-11 ----------------------------------------------------------------------------------------------------- 8 Zr 1 1.117276085426400e+00 1.117276085424394e+00 2.00573e-12 1.01270e-09 2 -3.993514688193524e-01 -3.993514688126941e-01 6.65834e-12 7.09847e-11 3 -1.176441327571191e+00 -1.176441327530069e+00 4.11222e-11 2.23497e-11 ----------------------------------------------------------------------------------------------------- 9 Zr 1 -8.911179078690965e-01 -8.911179078730831e-01 3.98659e-12 2.41563e-09 2 8.835697588368516e-02 8.835697587259216e-02 1.10930e-11 2.77468e-10 3 1.592589368941333e-01 1.592589368930941e-01 1.03922e-12 4.08573e-11 ----------------------------------------------------------------------------------------------------- 10 Zr 1 3.459849236644948e-01 3.459849236688579e-01 4.36307e-12 2.63779e-10 2 -6.496500397030916e-02 -6.496500396717694e-02 3.13222e-12 7.99932e-10 3 1.773454760773020e-01 1.773454760693223e-01 7.97967e-12 1.56733e-09 ----------------------------------------------------------------------------------------------------- 11 Zr 1 4.410278402392009e-01 4.410278402517837e-01 1.25827e-11 1.82274e-09 2 -8.237673124961011e-01 -8.237673125395297e-01 4.34286e-11 1.60892e-10 3 -5.754720356346383e-01 -5.754720356366729e-01 2.03459e-12 6.25159e-11 ----------------------------------------------------------------------------------------------------- 12 Zr 1 -7.445744191671388e-01 -7.445744191549115e-01 1.22273e-11 4.24996e-09 * 2 -2.160680587563767e-03 -2.160680584278407e-03 3.28536e-12 1.75996e-10 3 -6.739218178307659e-01 -6.739218178149546e-01 1.58112e-11 2.23211e-09 ----------------------------------------------------------------------------------------------------- 13 Zr 1 6.531398584182542e-01 6.531398583963521e-01 2.19020e-11 2.11904e-10 2 7.238735383351950e-01 7.238735383270781e-01 8.11684e-12 2.12308e-10 3 6.706310904955527e-01 6.706310905174966e-01 2.19439e-11 1.98564e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -2.837919769131226e-01 -2.837919768893275e-01 2.37951e-11 3.96546e-11 2 2.022831014121677e-01 2.022831014171612e-01 4.99351e-12 6.78147e-10 3 -4.498117953389423e-01 -4.498117953413483e-01 2.40596e-12 7.78051e-11 ----------------------------------------------------------------------------------------------------- 15 Zr 1 -5.113346930164500e-01 -5.113346930099366e-01 6.51335e-12 1.47422e-10 2 -1.056499872660118e+00 -1.056499872633442e+00 2.66760e-11 2.02032e-10 3 -2.919888882691235e-01 -2.919888882631904e-01 5.93309e-12 1.57804e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -5.066025070948165e-01 -5.066025071112999e-01 1.64835e-11 4.78850e-10 2 -7.654927116542085e-01 -7.654927116701931e-01 1.59845e-11 2.44751e-11 3 -7.351530284040499e-01 -7.351530284317214e-01 2.76714e-11 3.54906e-11 ----------------------------------------------------------------------------------------------------- 17 Zr 1 4.354129381604263e-01 4.354129381166096e-01 4.38167e-11 2.11802e-10 2 4.061694528830352e-01 4.061694528453931e-01 3.76422e-11 2.86914e-11 3 2.796363588966120e-01 2.796363589026905e-01 6.07847e-12 1.50752e-10 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -5.375083860307397e-01 -5.375083859876535e-01 4.30862e-11 5.08541e-09 * 2 -2.720772800263560e+00 -2.720772800303044e+00 3.94840e-11 1.80110e-09 3 -1.924495992017869e+00 -1.924495992000468e+00 1.74010e-11 6.69482e-11 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -1.059931604392793e+00 -1.059931604346102e+00 4.66911e-11 2.58159e-10 2 -9.961346391883175e-03 -9.961346393898885e-03 2.01571e-12 1.32771e-10 3 -2.062231969139985e-01 -2.062231968776984e-01 3.63002e-11 1.15069e-09 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -1.566349095482367e-01 -1.566349094800548e-01 6.81818e-11 3.56746e-10 2 -1.297616445735665e+00 -1.297616445731339e+00 4.32632e-12 2.07139e-10 3 5.824314956843802e-01 5.824314957157534e-01 3.13731e-11 1.40478e-09 ----------------------------------------------------------------------------------------------------- 21 Zr 1 5.947937507026630e-01 5.947937507137752e-01 1.11121e-11 7.47399e-11 2 5.712172140879046e-01 5.712172141817299e-01 9.38253e-11 2.84437e-10 3 -2.125409591717489e-02 -2.125409583810994e-02 7.90650e-11 4.28123e-11 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -5.186519312042162e-02 -5.186519310391315e-02 1.65085e-11 9.68660e-11 2 -2.870250639745983e-01 -2.870250639384817e-01 3.61166e-11 3.82141e-11 3 1.181246677164544e+00 1.181246677197079e+00 3.25358e-11 2.26612e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 6.509119453772879e-01 6.509119454067953e-01 2.95074e-11 1.26766e-10 2 -4.165592305161430e-01 -4.165592305272711e-01 1.11281e-11 1.57254e-11 3 -5.883968449170105e-01 -5.883968448932321e-01 2.37784e-11 1.52962e-10 ----------------------------------------------------------------------------------------------------- 24 Zr 1 2.248099296466242e-01 2.248099296400050e-01 6.61923e-12 2.17058e-10 2 1.139807068483876e+00 1.139807068462194e+00 2.16818e-11 3.18114e-11 3 -3.885622939840565e-01 -3.885622939787272e-01 5.32929e-12 5.07010e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 5.100165828515291e-01 5.100165828465167e-01 5.01232e-12 4.08049e-11 2 1.276075869359029e+00 1.276075869296828e+00 6.22011e-11 3.13896e-10 3 -4.407649771414128e-01 -4.407649771292245e-01 1.21883e-11 1.85826e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 2.720700095233539e-01 2.720700095123639e-01 1.09900e-11 1.85530e-10 2 5.844306986763016e-01 5.844306986986357e-01 2.23341e-11 2.65696e-09 3 1.832391985091549e+00 1.832391985093267e+00 1.71796e-12 7.70588e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 -5.736785878618120e-01 -5.736785878349073e-01 2.69047e-11 3.01581e-09 * 2 1.543142164661429e+00 1.543142164621142e+00 4.02869e-11 2.29920e-10 3 3.634069875324920e-01 3.634069874886924e-01 4.37996e-11 2.95437e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 7.604669293638155e-01 7.604669293168087e-01 4.70068e-11 4.31801e-10 2 -5.512792882988893e-01 -5.512792883126866e-01 1.37973e-11 1.17884e-09 3 -5.703279695020064e-01 -5.703279694943607e-01 7.64566e-12 4.03546e-11 ----------------------------------------------------------------------------------------------------- 29 Zr 1 -3.620322543015776e-01 -3.620322543183744e-01 1.67968e-11 6.03398e-10 2 -5.284989940774217e-01 -5.284989940572073e-01 2.02144e-11 3.33455e-10 3 -1.566660374978311e+00 -1.566660375083548e+00 1.05237e-10 2.83878e-10 ----------------------------------------------------------------------------------------------------- 30 Zr 1 3.350475142414642e-01 3.350475142383898e-01 3.07437e-12 3.03906e-10 2 8.464802103472000e-01 8.464802103658504e-01 1.86504e-11 1.17442e-09 3 8.692490131955101e-01 8.692490132001557e-01 4.64562e-12 1.46782e-09 ----------------------------------------------------------------------------------------------------- 31 Zr 1 1.299818326543025e+00 1.299818326539113e+00 3.91198e-12 6.58069e-10 2 -7.873546078017324e-01 -7.873546078172088e-01 1.54764e-11 1.01153e-09 3 6.866412773715151e-01 6.866412774487142e-01 7.71990e-11 1.13557e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -1.107752194102896e+00 -1.107752194109187e+00 6.29097e-12 1.83578e-09 2 1.876693452251336e+00 1.876693452290238e+00 3.89020e-11 1.34389e-10 3 1.003719782683422e+00 1.003719782720718e+00 3.72966e-11 1.19558e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 6.49962e-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 = Ag Cu Zr | a0 = 4.108240340224196 | (Configuration in file "config-AgCuZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 3.317937909677834e-01 3.317937909585702e-01 9.21324e-12 8.56885e-11 2 6.565407514897923e-01 6.565407515279361e-01 3.81438e-11 1.30924e-09 3 1.562625513845801e+00 1.562625513848720e+00 2.91922e-12 7.96614e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.020478729628969e-01 -4.020478729732339e-01 1.03370e-11 1.11070e-10 2 1.178324011031745e-01 1.178324011230388e-01 1.98643e-11 5.75724e-09 * 3 9.330239000072647e-01 9.330239000656987e-01 5.84340e-11 9.07110e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.362431712213561e+00 1.362431712233050e+00 1.94889e-11 9.47376e-11 2 8.762390930712185e-01 8.762390930516506e-01 1.95679e-11 2.01201e-10 3 -7.271671525529405e-01 -7.271671525624679e-01 9.52738e-12 1.57682e-09 ----------------------------------------------------------------------------------------------------- 4 Ag 1 4.927046511021971e-01 4.927046510964971e-01 5.70005e-12 3.33349e-10 2 -2.855189764472481e-01 -2.855189764705909e-01 2.33428e-11 5.54878e-11 3 -1.601783017651823e+00 -1.601783017611255e+00 4.05684e-11 1.34423e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -2.625893004503321e-01 -2.625893004394030e-01 1.09291e-11 2.18184e-09 2 8.129890857432388e-02 8.129890856692945e-02 7.39443e-12 3.38782e-09 * 3 3.317975963064478e-01 3.317975963160620e-01 9.61420e-12 5.21400e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -4.502668036527449e-01 -4.502668036468695e-01 5.87541e-12 2.10603e-11 2 3.987465117024183e-01 3.987465116959254e-01 6.49292e-12 1.15153e-10 3 9.438796240104130e-01 9.438796240219940e-01 1.15810e-11 9.96887e-10 ----------------------------------------------------------------------------------------------------- 7 Zr 1 2.842330499724178e-01 2.842330499861279e-01 1.37100e-11 3.51883e-09 * 2 9.673340927896951e-01 9.673340927896640e-01 3.10862e-14 2.69107e-10 3 1.030619584251711e+00 1.030619584271636e+00 1.99254e-11 7.73490e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 1.381729268344726e+00 1.381729268364271e+00 1.95459e-11 1.20582e-09 2 -1.649720609764771e-01 -1.649720609794726e-01 2.99552e-12 2.78319e-10 3 -1.756282484965112e+00 -1.756282485019530e+00 5.44189e-11 9.05234e-11 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.859196437192140e-02 -1.859196441105845e-02 3.91371e-11 4.18156e-10 2 -9.102501849080419e-02 -9.102501849704059e-02 6.23640e-12 2.34969e-11 3 7.306652953392061e-01 7.306652953177067e-01 2.14994e-11 1.71434e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -6.204464850649568e-01 -6.204464851463279e-01 8.13711e-11 7.28773e-10 2 7.898454651406562e-01 7.898454652108916e-01 7.02354e-11 2.16223e-10 3 -4.154334329527156e-02 -4.154334330946648e-02 1.41949e-11 3.64366e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -6.399358491719401e-01 -6.399358491856046e-01 1.36645e-11 3.19794e-10 2 -8.381079786464990e-01 -8.381079786257072e-01 2.07918e-11 2.70375e-10 3 6.130702635555807e-01 6.130702635344861e-01 2.10946e-11 1.54846e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 7.012896596775148e-01 7.012896596594765e-01 1.80382e-11 2.93281e-10 2 -6.446422493221330e-01 -6.446422493346091e-01 1.24761e-11 1.17229e-09 3 -2.289749236873036e-01 -2.289749236874637e-01 1.60094e-13 4.63914e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 9.952840425620050e-01 9.952840425630635e-01 1.05849e-12 1.81306e-10 2 -7.936372336256174e-01 -7.936372336584917e-01 3.28743e-11 3.32117e-10 3 4.438355346319173e-01 4.438355346324585e-01 5.41123e-13 7.06762e-11 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -3.713962909448185e-01 -3.713962909607854e-01 1.59669e-11 1.07679e-10 2 -6.319653669847504e-01 -6.319653669830425e-01 1.70786e-12 8.27687e-11 3 6.891314120618486e-01 6.891314120460513e-01 1.57973e-11 1.70307e-09 ----------------------------------------------------------------------------------------------------- 15 Ag 1 -3.264760633780590e-01 -3.264760634097081e-01 3.16491e-11 3.13436e-11 2 2.502951125145245e+00 2.502951125129010e+00 1.62346e-11 6.94236e-11 3 -2.849704960147504e+00 -2.849704960145359e+00 2.14495e-12 3.87302e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 6.645160894567631e-01 6.645160894508294e-01 5.93370e-12 6.24913e-10 2 -5.439741734168827e-01 -5.439741733641538e-01 5.27289e-11 4.77058e-11 3 5.251052312846616e-01 5.251052312938258e-01 9.16422e-12 4.91368e-09 * ----------------------------------------------------------------------------------------------------- 17 Zr 1 -6.169403076787849e-01 -6.169403077037490e-01 2.49640e-11 3.10772e-09 * 2 -3.224044219691513e-01 -3.224044219859606e-01 1.68093e-11 7.43644e-10 3 -1.960305642203184e-01 -1.960305641935040e-01 2.68144e-11 4.99986e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -2.033292804182433e+00 -2.033292804210594e+00 2.81606e-11 6.22680e-11 2 -2.401573794834087e+00 -2.401573794923228e+00 8.91416e-11 9.41687e-11 3 8.698103934866420e-01 8.698103934925311e-01 5.88907e-12 1.97813e-11 ----------------------------------------------------------------------------------------------------- 19 Ag 1 6.707698058761580e-02 6.707698060010404e-02 1.24882e-11 3.62375e-11 2 6.810755680816074e-01 6.810755680624135e-01 1.91939e-11 1.09119e-10 3 -7.503872137063130e-01 -7.503872137041726e-01 2.14040e-12 9.98198e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.846367604507087e-01 5.846367604276395e-01 2.30692e-11 4.55516e-09 * 2 2.562887091232471e-01 2.562887090896632e-01 3.35839e-11 3.31790e-10 3 -2.051915495948136e-01 -2.051915495492339e-01 4.55798e-11 2.36058e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -2.443387889160218e+00 -2.443387889170838e+00 1.06199e-11 2.55519e-10 2 5.858762955109788e-01 5.858762955550865e-01 4.41077e-11 5.10081e-10 3 -4.200612906663998e-01 -4.200612906541806e-01 1.22192e-11 2.33793e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -8.996095982257187e-01 -8.996095982302846e-01 4.56590e-12 4.41884e-10 2 -2.359659943765109e+00 -2.359659943778968e+00 1.38582e-11 2.21042e-10 3 2.354858787718972e+00 2.354858787726369e+00 7.39631e-12 1.29273e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 1.562135556220229e+00 1.562135556208990e+00 1.12397e-11 8.01110e-11 2 3.218804378836962e-01 3.218804378535788e-01 3.01174e-11 1.69495e-10 3 -6.206476059026869e-01 -6.206476058975349e-01 5.15199e-12 2.51932e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 -7.166907535313014e-01 -7.166907535683793e-01 3.70779e-11 1.22214e-10 2 1.646159486160596e-01 1.646159486280723e-01 1.20127e-11 4.34607e-09 * 3 -1.666533414914572e-01 -1.666533414972535e-01 5.79622e-12 7.33079e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.842099418605945e+00 -1.842099418503943e+00 1.02001e-10 1.71101e-10 2 5.176459183752091e-01 5.176459183564326e-01 1.87765e-11 2.47694e-10 3 -1.075482995692265e+00 -1.075482995693596e+00 1.33116e-12 1.38731e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -6.337117581222862e-01 -6.337117581910791e-01 6.87929e-11 3.70336e-10 2 4.059620907487575e-01 4.059620906871566e-01 6.16009e-11 1.04926e-10 3 -8.915110864509883e-01 -8.915110864448257e-01 6.16263e-12 2.55735e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 2.028429207997950e-01 2.028429206788026e-01 1.20992e-10 2.49299e-10 2 -6.515988642674637e-01 -6.515988642518027e-01 1.56610e-11 2.33441e-10 3 3.057171154690089e+00 3.057171154768283e+00 7.81943e-11 1.23760e-08 * ----------------------------------------------------------------------------------------------------- 28 Cu 1 2.977997918537760e-01 2.977997918652071e-01 1.14311e-11 4.82327e-10 2 -4.535578410842538e-01 -4.535578410369531e-01 4.73007e-11 1.07232e-09 3 -4.815300350884146e-01 -4.815300350742897e-01 1.41249e-11 6.80042e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 3.145945200317994e+00 3.145945200316991e+00 1.00275e-12 3.25294e-10 2 1.080819195956924e+00 1.080819195993675e+00 3.67510e-11 1.73563e-09 3 -1.146424460738137e+00 -1.146424460739188e+00 1.05138e-12 1.22027e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 5.433071212989592e-01 5.433071212930271e-01 5.93214e-12 2.26041e-11 2 -3.998750834689506e-01 -3.998750834814477e-01 1.24971e-11 1.12775e-10 3 -4.564041890830352e-01 -4.564041890854349e-01 2.39969e-12 8.35204e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -7.661150563171975e-01 -7.661150563105211e-01 6.67633e-12 1.42866e-10 2 -3.761350093036153e-01 -3.761350092892306e-01 1.43847e-11 9.57379e-10 3 -7.021703720324892e-01 -7.021703720234145e-01 9.07474e-12 1.92221e-09 ----------------------------------------------------------------------------------------------------- 32 Zr 1 4.258716199955097e-01 4.258716200957896e-01 1.00280e-10 4.58708e-10 2 5.536955032900388e-01 5.536955032882462e-01 1.79257e-12 1.01890e-10 3 2.323562957767181e-01 2.323562957719891e-01 4.72894e-12 3.06143e-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 discontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 2.10505e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.49962e-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 6.49962e-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. === Verification check vc-forces-numerical-derivative end (2023-05-09 19:39:01) ===