!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 2.715168270647132e-01 2.42502e-11 1.71489e-10 2 -3.069697609759338e-01 -3.069697609762286e-01 2.94820e-13 2.20156e-10 3 -5.080587053207464e-01 -5.080587052583351e-01 6.24113e-11 3.99165e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -1.533010200085552e+00 -1.533010200069128e+00 1.64240e-11 2.53853e-10 2 1.364608095654241e+00 1.364608095649059e+00 5.18185e-12 8.31235e-11 3 3.969619642146925e-01 3.969619642050534e-01 9.63912e-12 5.01893e-12 ----------------------------------------------------------------------------------------------------- 3 Ag 1 5.803650623597680e-01 5.803650623469624e-01 1.28056e-11 1.11212e-10 2 2.551178654170437e-01 2.551178654229866e-01 5.94291e-12 4.99422e-11 3 -3.581888669418336e-02 -3.581888669109678e-02 3.08659e-12 1.69936e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 4.675549479117497e-01 4.675549479110027e-01 7.47014e-13 5.25228e-11 2 6.491263120394424e-01 6.491263120580218e-01 1.85795e-11 2.83927e-10 3 6.758674224693291e-01 6.758674223988405e-01 7.04886e-11 1.34054e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 6.436969417548719e-01 6.436969417558096e-01 9.37694e-13 7.13513e-11 2 -1.424325351226010e+00 -1.424325351234900e+00 8.88956e-12 9.97511e-11 3 4.039470988157480e-01 4.039470988267238e-01 1.09758e-11 2.37493e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 1.449286919011637e-01 1.449286918976580e-01 3.50567e-12 1.31202e-10 2 6.738206289752519e-01 6.738206289753861e-01 1.34226e-13 3.62756e-11 3 7.223814187603865e-02 7.223814187881959e-02 2.78094e-12 1.77503e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 7.796284048326126e-01 7.796284048294077e-01 3.20499e-12 1.17677e-10 2 -2.142948316697727e+00 -2.142948316757085e+00 5.93574e-11 1.24138e-10 3 -2.210179878274181e+00 -2.210179878267058e+00 7.12230e-12 4.74725e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.525178392525570e+00 -1.525178392509954e+00 1.56160e-11 3.19180e-11 2 -7.176445090957604e-01 -7.176445090967267e-01 9.66338e-13 1.02173e-10 3 -4.380865362954026e-01 -4.380865362694330e-01 2.59696e-11 3.16606e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 2.053754404361956e-02 2.053754404341655e-02 2.03008e-13 4.46788e-10 2 -4.705508306636927e-01 -4.705508306536141e-01 1.00786e-11 1.50319e-11 3 2.153691049245166e-01 2.153691049376897e-01 1.31732e-11 4.75678e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -1.043888926938842e+00 -1.043888926925974e+00 1.28684e-11 9.11116e-11 2 9.379041107791061e-01 9.379041108061911e-01 2.70850e-11 1.15598e-10 3 -9.923793719452171e-01 -9.923793719339074e-01 1.13097e-11 1.19381e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 2.090275519316809e-02 2.090275516878047e-02 2.43876e-11 2.45144e-11 2 -1.238965231162171e+00 -1.238965231165952e+00 3.78164e-12 1.22178e-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 8.264949822004025e-01 6.39949e-11 2.22000e-10 3 -6.643037718289236e-01 -6.643037718142597e-01 1.46639e-11 4.58378e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -8.787472058207868e-01 -8.787472056844534e-01 1.36333e-10 1.09923e-09 * 2 -1.832087516629572e+00 -1.832087516597364e+00 3.22082e-11 3.50763e-10 3 -2.537787147713881e+00 -2.537787147675437e+00 3.84435e-11 3.26397e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 1.989624088212198e-01 1.989624087745519e-01 4.66680e-11 2.47475e-10 2 7.048345963093643e-01 7.048345963250356e-01 1.56714e-11 2.96932e-11 3 -1.028736673305828e-01 -1.028736673352334e-01 4.65061e-12 2.41614e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.260530841725332e+00 2.260530841733711e+00 8.37863e-12 3.67616e-10 2 -1.046722670914667e+00 -1.046722670928316e+00 1.36493e-11 4.94364e-10 3 8.122760453612944e-01 8.122760454476352e-01 8.63408e-11 2.03520e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 9.234669042707474e-01 9.234669043502415e-01 7.94941e-11 2.64372e-10 2 1.681488867880170e+00 1.681488867881564e+00 1.39355e-12 1.44868e-10 3 1.121170094660787e+00 1.121170094585054e+00 7.57336e-11 1.51622e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 2.599223505555741e-01 2.599223505646577e-01 9.08357e-12 8.84066e-11 2 1.980177309809961e-01 1.980177310108594e-01 2.98633e-11 1.12830e-10 3 -3.581577580011818e-01 -3.581577579598589e-01 4.13228e-11 1.64634e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 9.978585210997322e-02 9.978585208273205e-02 2.72412e-11 2.44310e-10 2 3.132410664310885e-01 3.132410663681901e-01 6.28984e-11 9.37549e-11 3 2.141843510999859e-01 2.141843510948166e-01 5.16931e-12 2.02610e-11 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -1.733018423085358e-02 -1.733018423650380e-02 5.65021e-12 9.92742e-10 * 2 4.795919665168371e-01 4.795919665484729e-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 2.407696004953855e-01 1.46561e-11 7.74631e-11 3 -2.649285398150267e-01 -2.649285398193915e-01 4.36484e-12 7.44422e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.106716532427626e+00 -1.106716532502972e+00 7.53460e-11 1.82168e-10 2 2.313801903632582e-01 2.313801903736070e-01 1.03488e-11 7.45859e-12 3 1.069338897334180e+00 1.069338897358482e+00 2.43026e-11 6.88032e-11 ----------------------------------------------------------------------------------------------------- 22 Ag 1 5.998535358457183e-01 5.998535358039350e-01 4.17834e-11 9.03221e-11 2 1.953181101098231e+00 1.953181101098692e+00 4.61187e-13 1.71006e-08 * 3 1.986517354746491e+00 1.986517354721510e+00 2.49816e-11 9.41647e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -5.395724375182225e-01 -5.395724375143592e-01 3.86324e-12 1.33792e-10 2 3.940610325925208e-01 3.940610325820453e-01 1.04755e-11 6.46292e-11 3 -5.255178579327495e-01 -5.255178579295728e-01 3.17668e-12 1.09106e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 1.836667165720261e-01 1.836667165715336e-01 4.92550e-13 6.29961e-11 2 -1.197148385544239e-01 -1.197148385481351e-01 6.28876e-12 2.79141e-10 3 -6.512110285415020e-01 -6.512110285375863e-01 3.91576e-12 1.19214e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.062256956179652e+00 -1.062256956188662e+00 9.00924e-12 3.17160e-11 2 -1.348380587628766e+00 -1.348380587669773e+00 4.10074e-11 8.81999e-11 3 1.700011412042836e+00 1.700011412063209e+00 2.03737e-11 3.06464e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.082910489971389e+00 -1.082910489973997e+00 2.60836e-12 3.48739e-10 2 7.941451058754583e-01 7.941451058801758e-01 4.71756e-12 1.03792e-10 3 -1.471660565061134e+00 -1.471660565094334e+00 3.31994e-11 1.79374e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.307611006626942e+00 1.307611006649894e+00 2.29516e-11 2.41862e-10 2 -2.313812198152345e+00 -2.313812198149007e+00 3.33777e-12 7.99849e-11 3 2.427307293985363e-01 2.427307293741778e-01 2.43586e-11 1.91261e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.480324203055488e+00 -1.480324203065609e+00 1.01217e-11 1.37156e-10 2 1.422071341740433e+00 1.422071341737718e+00 2.71538e-12 2.25804e-11 3 -1.717611184484882e-01 -1.717611184586125e-01 1.01243e-11 9.61573e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -1.243344137814223e+00 -1.243344137811113e+00 3.10973e-12 1.12022e-10 2 -9.699179712410594e-01 -9.699179712331805e-01 7.87892e-12 1.44381e-10 3 -4.040295885571043e-01 -4.040295885594580e-01 2.35373e-12 2.96093e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -3.102902724302264e-02 -3.102902724089103e-02 2.13160e-12 3.80068e-11 2 7.451993848002385e-01 7.451993848080519e-01 7.81342e-12 1.87827e-10 3 4.494214850997473e-01 4.494214851025353e-01 2.78799e-12 2.48994e-11 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.428352403081419e+00 1.428352402929137e+00 1.52282e-10 3.39618e-10 2 -1.093044911357132e+00 -1.093044911353403e+00 3.72968e-12 8.88397e-10 * 3 9.976702054872495e-01 9.976702054695239e-01 1.77256e-11 4.63436e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 6.872609356128223e-01 6.872609356145686e-01 1.74627e-12 5.35485e-11 2 1.160030714100453e+00 1.160030714112077e+00 1.16238e-11 3.12719e-11 3 1.492658145843205e+00 1.492658145835640e+00 7.56484e-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 -9.806021173321622e-01 7.37044e-12 7.64007e-11 2 1.072471039656039e-01 1.072471039529441e-01 1.26598e-11 2.29487e-09 * 3 -1.111023370759329e+00 -1.111023370769510e+00 1.01812e-11 3.87783e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -1.798328779394157e+00 -1.798328779385379e+00 8.77787e-12 2.42919e-10 2 2.039319650646431e+00 2.039319650637263e+00 9.16822e-12 8.87685e-11 3 5.422319275825472e-01 5.422319275726830e-01 9.86422e-12 6.91467e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 6.500443876770128e-01 6.500443876957898e-01 1.87770e-11 9.28215e-11 2 -8.123451179334348e-01 -8.123451179425720e-01 9.13725e-12 1.48354e-10 3 3.796125103130252e-01 3.796125102945406e-01 1.84846e-11 1.24406e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.113305950112383e-01 6.113305950220702e-01 1.08319e-11 7.32221e-10 2 2.671865289380549e-01 2.671865289419749e-01 3.91998e-12 4.18331e-11 3 2.101096387130293e-01 2.101096386914204e-01 2.16089e-11 3.72924e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 2.728438653139050e+00 2.728438653141260e+00 2.20979e-12 1.67898e-10 2 -2.093314361710419e+00 -2.093314361715858e+00 5.43965e-12 1.29334e-10 3 5.914074096347183e-01 5.914074096250445e-01 9.67382e-12 7.09013e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -8.629070882179594e-01 -8.629070881837467e-01 3.42126e-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 -5.832336774480318e-01 1.00286e-11 9.84486e-11 2 5.987300635977438e-01 5.987300635883486e-01 9.39526e-12 2.62119e-09 * 3 1.926830805279164e-01 1.926830805122194e-01 1.56970e-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 2.17715e-11 4.62532e-11 3 -3.435010927574256e+00 -3.435010927470824e+00 1.03432e-10 4.76327e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -8.797909465763155e-01 -8.797909465652081e-01 1.11074e-11 1.41992e-10 2 6.841395916416826e-01 6.841395916282711e-01 1.34115e-11 1.01221e-10 3 4.540995125714349e-01 4.540995125874207e-01 1.59858e-11 2.29075e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 5.604387430917690e-01 5.604387430960792e-01 4.31022e-12 6.65694e-11 2 -4.942126909548831e-01 -4.942126909469915e-01 7.89158e-12 2.00642e-10 3 6.173079372695087e-01 6.173079372561602e-01 1.33485e-11 9.34161e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.176711491153881e+00 -1.176711491191768e+00 3.78870e-11 1.44687e-10 2 1.088509002439492e-01 1.088509002251550e-01 1.87942e-11 3.74613e-11 3 1.828456282643076e+00 1.828456282665301e+00 2.22244e-11 2.66046e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 9.455795669216170e-01 9.455795669043029e-01 1.73142e-11 2.18269e-10 2 -4.750521062436888e-01 -4.750521062419477e-01 1.74111e-12 6.27506e-11 3 -3.187938194109184e-01 -3.187938194031107e-01 7.80770e-12 3.34496e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.380476420956307e+00 1.380476420966001e+00 9.69380e-12 8.17553e-11 2 2.114853389457999e-01 2.114853389548770e-01 9.07707e-12 4.18297e-11 3 -3.898911482546643e-01 -3.898911482432236e-01 1.14406e-11 1.73391e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.220764637225481e-01 -5.220764636909011e-01 3.16470e-11 5.28491e-11 2 -7.510400294297611e-01 -7.510400294313436e-01 1.58251e-12 1.84494e-11 3 7.647257991818365e-01 7.647257991847606e-01 2.92411e-12 1.27553e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -1.011925576009791e+00 -1.011925576048793e+00 3.90015e-11 1.29038e-10 2 2.030485985678828e-01 2.030485985229588e-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 -5.631466941925665e-01 2.92391e-11 5.67567e-11 2 -8.562771200224234e-01 -8.562771199905981e-01 3.18253e-11 1.45102e-10 3 -3.461429277061225e-01 -3.461429276901899e-01 1.59326e-11 1.04038e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -7.347365048064519e-01 -7.347365048201970e-01 1.37451e-11 1.98480e-10 2 1.723580238843447e-01 1.723580238831636e-01 1.18108e-12 9.44511e-11 3 -1.625705913162322e+00 -1.625705913139969e+00 2.23530e-11 6.08584e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -3.004188456717525e+00 -3.004188456555266e+00 1.62259e-10 4.74962e-11 2 1.825998421221877e+00 1.825998421263451e+00 4.15743e-11 1.72594e-10 3 2.709648159077752e+00 2.709648159112339e+00 3.45870e-11 1.17222e-09 * ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.408172910204627e+00 1.408172910236759e+00 3.21312e-11 6.61289e-11 2 3.286410751126652e-01 3.286410751247252e-01 1.20600e-11 1.93188e-10 3 4.791654945367764e-01 4.791654945666871e-01 2.99107e-11 3.88689e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -9.785722243720093e-01 -9.785722243694658e-01 2.54352e-12 9.61512e-11 2 -2.230498231487494e+00 -2.230498231501017e+00 1.35234e-11 1.67889e-10 3 1.421722914413788e+00 1.421722914390296e+00 2.34925e-11 1.29777e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 1.373169847142828e+00 1.373169847143136e+00 3.07754e-13 2.19069e-10 2 -1.293643771076268e+00 -1.293643771115115e+00 3.88478e-11 7.94989e-10 3 1.724922399516117e+00 1.724922399496235e+00 1.98819e-11 1.77811e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -8.866321658300025e-01 -8.866321658085715e-01 2.14310e-11 2.42164e-11 2 9.257149095886010e-01 9.257149096279644e-01 3.93634e-11 1.43023e-10 3 -9.508134053105786e-01 -9.508134052554370e-01 5.51416e-11 5.74321e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.394769841177185e-01 -6.394769841126998e-01 5.01865e-12 7.98395e-11 2 -4.978035887258849e-01 -4.978035887134144e-01 1.24705e-11 2.47356e-10 3 4.646223252374355e-01 4.646223252687287e-01 3.12932e-11 6.80052e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 9.623198129690021e-02 9.623198136065589e-02 6.37557e-11 1.34703e-10 2 -5.248997128213764e-02 -5.248997124610166e-02 3.60360e-11 4.21881e-09 * 3 -8.829420468765853e-01 -8.829420468997062e-01 2.31209e-11 5.86550e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.724499703834978e+00 -2.724499703834539e+00 4.38316e-13 2.04018e-09 * 2 -1.763793181876005e+00 -1.763793181851731e+00 2.42746e-11 1.72902e-10 3 -6.119174370044273e+00 -6.119174370031972e+00 1.23004e-11 1.06607e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 3.257943618592118e+00 3.257943618562754e+00 2.93641e-11 2.44010e-10 2 2.292571206451298e+00 2.292571206400591e+00 5.07066e-11 2.63637e-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 4.329503875752175e+00 6.67821e-12 1.47646e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -3.771919275558145e+00 -3.771919275559291e+00 1.14664e-12 9.33555e-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 -8.445040431845506e-02 1.01379e-12 6.56724e-10 2 -1.437340686431393e+00 -1.437340686435853e+00 4.45977e-12 2.76107e-10 3 -1.733980025193743e+00 -1.733980025134545e+00 5.91982e-11 1.41269e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 9.767264405049388e-01 9.767264404938260e-01 1.11129e-11 2.04984e-10 2 4.077250355200557e-02 4.077250356163138e-02 9.62581e-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 3.159105744964951e-01 1.74583e-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 6.10159e-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 3.43298e-12 1.45117e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 6.449172615685620e-01 6.449172615986810e-01 3.01190e-11 1.10413e-10 2 -1.320957873883009e+00 -1.320957873860309e+00 2.27005e-11 1.27931e-10 3 1.123109039168719e+00 1.123109039171415e+00 2.69629e-12 2.61213e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -5.359894254340227e-02 -5.359894253298184e-02 1.04204e-11 1.64447e-11 2 1.376574003382667e+00 1.376574003382045e+00 6.21947e-13 1.92034e-10 3 4.778587978313618e-01 4.778587978429816e-01 1.16198e-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 9.81610e-11 3 5.348023242122920e-01 5.348023242151790e-01 2.88702e-12 1.34323e-11 ----------------------------------------------------------------------------------------------------- 5 Zr 1 4.635452693465527e-01 4.635452693921404e-01 4.55877e-11 5.31365e-11 2 4.340568707763527e-01 4.340568707575410e-01 1.88117e-11 8.42977e-11 3 4.458547599027074e-02 4.458547597115065e-02 1.91201e-11 2.00331e-09 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -6.097398928813504e-01 -6.097398929060553e-01 2.47049e-11 1.22383e-10 2 -1.400014639995617e-03 -1.400014649095174e-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 -6.500941865882929e-01 1.34337e-13 1.56040e-10 3 -7.252496353563995e-01 -7.252496353164423e-01 3.99573e-11 4.90521e-11 ----------------------------------------------------------------------------------------------------- 8 Zr 1 1.117276085426400e+00 1.117276085424394e+00 2.00573e-12 1.01270e-09 2 -3.993514688193524e-01 -3.993514688126940e-01 6.65845e-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 8.835697587259213e-02 1.10930e-11 2.77468e-10 3 1.592589368941333e-01 1.592589368930941e-01 1.03925e-12 4.08572e-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 -5.754720356366727e-01 2.03437e-12 6.25159e-11 ----------------------------------------------------------------------------------------------------- 12 Zr 1 -7.445744191671388e-01 -7.445744191549115e-01 1.22273e-11 4.24996e-09 * 2 -2.160680587563767e-03 -2.160680584278409e-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 6.531398583963519e-01 2.19023e-11 2.11904e-10 2 7.238735383351950e-01 7.238735383270780e-01 8.11695e-12 2.12307e-10 3 6.706310904955527e-01 6.706310905174964e-01 2.19437e-11 1.98564e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -2.837919769131226e-01 -2.837919768893274e-01 2.37952e-11 3.96545e-11 2 2.022831014121677e-01 2.022831014171612e-01 4.99351e-12 6.78147e-10 3 -4.498117953389423e-01 -4.498117953413482e-01 2.40591e-12 7.78048e-11 ----------------------------------------------------------------------------------------------------- 15 Zr 1 -5.113346930164500e-01 -5.113346930099366e-01 6.51335e-12 1.47423e-10 2 -1.056499872660118e+00 -1.056499872633442e+00 2.66758e-11 2.02033e-10 3 -2.919888882691235e-01 -2.919888882631904e-01 5.93314e-12 1.57804e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -5.066025070948165e-01 -5.066025071112997e-01 1.64833e-11 4.78849e-10 2 -7.654927116542085e-01 -7.654927116701932e-01 1.59847e-11 2.44752e-11 3 -7.351530284040499e-01 -7.351530284317214e-01 2.76714e-11 3.54911e-11 ----------------------------------------------------------------------------------------------------- 17 Zr 1 4.354129381604263e-01 4.354129381166095e-01 4.38168e-11 2.11802e-10 2 4.061694528830352e-01 4.061694528453931e-01 3.76421e-11 2.86915e-11 3 2.796363588966120e-01 2.796363589026904e-01 6.07842e-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 1.74012e-11 6.69480e-11 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -1.059931604392793e+00 -1.059931604346102e+00 4.66913e-11 2.58160e-10 2 -9.961346391883175e-03 -9.961346393898885e-03 2.01571e-12 1.32771e-10 3 -2.062231969139985e-01 -2.062231968776983e-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 4.32654e-12 2.07138e-10 3 5.824314956843802e-01 5.824314957157534e-01 3.13731e-11 1.40478e-09 ----------------------------------------------------------------------------------------------------- 21 Zr 1 5.947937507026630e-01 5.947937507137749e-01 1.11119e-11 7.47394e-11 2 5.712172140879046e-01 5.712172141817304e-01 9.38258e-11 2.84437e-10 3 -2.125409591717489e-02 -2.125409583810994e-02 7.90650e-11 4.28123e-11 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -5.186519312042162e-02 -5.186519310391314e-02 1.65085e-11 9.68659e-11 2 -2.870250639745983e-01 -2.870250639384815e-01 3.61168e-11 3.82139e-11 3 1.181246677164544e+00 1.181246677197079e+00 3.25353e-11 2.26612e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 6.509119453772879e-01 6.509119454067953e-01 2.95074e-11 1.26766e-10 2 -4.165592305161430e-01 -4.165592305272710e-01 1.11280e-11 1.57254e-11 3 -5.883968449170105e-01 -5.883968448932320e-01 2.37785e-11 1.52962e-10 ----------------------------------------------------------------------------------------------------- 24 Zr 1 2.248099296466242e-01 2.248099296400049e-01 6.61926e-12 2.17058e-10 2 1.139807068483876e+00 1.139807068462194e+00 2.16818e-11 3.18097e-11 3 -3.885622939840565e-01 -3.885622939787272e-01 5.32929e-12 5.07010e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 5.100165828515291e-01 5.100165828465166e-01 5.01243e-12 4.08044e-11 2 1.276075869359029e+00 1.276075869296828e+00 6.22016e-11 3.13896e-10 3 -4.407649771414128e-01 -4.407649771292244e-01 1.21884e-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 1.71774e-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 4.02873e-11 2.29920e-10 3 3.634069875324920e-01 3.634069874886924e-01 4.37996e-11 2.95437e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 7.604669293638155e-01 7.604669293168086e-01 4.70070e-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 4.03548e-11 ----------------------------------------------------------------------------------------------------- 29 Zr 1 -3.620322543015776e-01 -3.620322543183743e-01 1.67967e-11 6.03398e-10 2 -5.284989940774217e-01 -5.284989940572072e-01 2.02145e-11 3.33455e-10 3 -1.566660374978311e+00 -1.566660375083548e+00 1.05237e-10 2.83880e-10 ----------------------------------------------------------------------------------------------------- 30 Zr 1 3.350475142414642e-01 3.350475142383897e-01 3.07449e-12 3.03906e-10 2 8.464802103472000e-01 8.464802103658504e-01 1.86504e-11 1.17442e-09 3 8.692490131955101e-01 8.692490132001555e-01 4.64540e-12 1.46782e-09 ----------------------------------------------------------------------------------------------------- 31 Zr 1 1.299818326543025e+00 1.299818326539112e+00 3.91265e-12 6.58071e-10 2 -7.873546078017324e-01 -7.873546078172085e-01 1.54761e-11 1.01153e-09 3 6.866412773715151e-01 6.866412774487144e-01 7.71992e-11 1.13557e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -1.107752194102896e+00 -1.107752194109187e+00 6.29075e-12 1.83578e-09 2 1.876693452251336e+00 1.876693452290238e+00 3.89018e-11 1.34390e-10 3 1.003719782683422e+00 1.003719782720718e+00 3.72964e-11 1.19559e-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 3.317937909585701e-01 9.21330e-12 8.56882e-11 2 6.565407514897923e-01 6.565407515279360e-01 3.81437e-11 1.30924e-09 3 1.562625513845801e+00 1.562625513848720e+00 2.91966e-12 7.96605e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.020478729628969e-01 -4.020478729732337e-01 1.03368e-11 1.11070e-10 2 1.178324011031745e-01 1.178324011230388e-01 1.98643e-11 5.75724e-09 * 3 9.330239000072647e-01 9.330239000656986e-01 5.84339e-11 9.07115e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.362431712213561e+00 1.362431712233049e+00 1.94880e-11 9.47371e-11 2 8.762390930712185e-01 8.762390930516507e-01 1.95678e-11 2.01201e-10 3 -7.271671525529405e-01 -7.271671525624679e-01 9.52738e-12 1.57682e-09 ----------------------------------------------------------------------------------------------------- 4 Ag 1 4.927046511021971e-01 4.927046510964970e-01 5.70016e-12 3.33350e-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 5.21401e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -4.502668036527449e-01 -4.502668036468694e-01 5.87552e-12 2.10603e-11 2 3.987465117024183e-01 3.987465116959252e-01 6.49308e-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 9.673340927896638e-01 3.13083e-14 2.69107e-10 3 1.030619584251711e+00 1.030619584271636e+00 1.99252e-11 7.73497e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 1.381729268344726e+00 1.381729268364271e+00 1.95457e-11 1.20582e-09 2 -1.649720609764771e-01 -1.649720609794726e-01 2.99555e-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 3.91370e-11 4.18156e-10 2 -9.102501849080419e-02 -9.102501849704057e-02 6.23639e-12 2.34970e-11 3 7.306652953392061e-01 7.306652953177065e-01 2.14996e-11 1.71434e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -6.204464850649568e-01 -6.204464851463278e-01 8.13710e-11 7.28773e-10 2 7.898454651406562e-01 7.898454652108915e-01 7.02353e-11 2.16223e-10 3 -4.154334329527156e-02 -4.154334330946646e-02 1.41949e-11 3.64366e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -6.399358491719401e-01 -6.399358491856044e-01 1.36643e-11 3.19794e-10 2 -8.381079786464990e-01 -8.381079786257071e-01 2.07919e-11 2.70376e-10 3 6.130702635555807e-01 6.130702635344861e-01 2.10946e-11 1.54846e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 7.012896596775148e-01 7.012896596594763e-01 1.80385e-11 2.93281e-10 2 -6.446422493221330e-01 -6.446422493346091e-01 1.24761e-11 1.17229e-09 3 -2.289749236873036e-01 -2.289749236874637e-01 1.60066e-13 4.63914e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 9.952840425620050e-01 9.952840425630635e-01 1.05849e-12 1.81307e-10 2 -7.936372336256174e-01 -7.936372336584915e-01 3.28740e-11 3.32117e-10 3 4.438355346319173e-01 4.438355346324583e-01 5.41012e-13 7.06764e-11 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -3.713962909448185e-01 -3.713962909607854e-01 1.59668e-11 1.07679e-10 2 -6.319653669847504e-01 -6.319653669830423e-01 1.70808e-12 8.27682e-11 3 6.891314120618486e-01 6.891314120460513e-01 1.57973e-11 1.70307e-09 ----------------------------------------------------------------------------------------------------- 15 Ag 1 -3.264760633780590e-01 -3.264760634097080e-01 3.16490e-11 3.13433e-11 2 2.502951125145245e+00 2.502951125129009e+00 1.62355e-11 6.94245e-11 3 -2.849704960147504e+00 -2.849704960145358e+00 2.14539e-12 3.87304e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 6.645160894567631e-01 6.645160894508294e-01 5.93370e-12 6.24913e-10 2 -5.439741734168827e-01 -5.439741733641522e-01 5.27305e-11 4.77047e-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 -1.960305641935039e-01 2.68145e-11 4.99987e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -2.033292804182433e+00 -2.033292804210594e+00 2.81606e-11 6.22662e-11 2 -2.401573794834087e+00 -2.401573794923229e+00 8.91420e-11 9.41727e-11 3 8.698103934866420e-01 8.698103934925309e-01 5.88884e-12 1.97813e-11 ----------------------------------------------------------------------------------------------------- 19 Ag 1 6.707698058761580e-02 6.707698060010402e-02 1.24882e-11 3.62376e-11 2 6.810755680816074e-01 6.810755680624133e-01 1.91941e-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 2.562887090896631e-01 3.35840e-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 1.06195e-11 2.55520e-10 2 5.858762955109788e-01 5.858762955550866e-01 4.41078e-11 5.10081e-10 3 -4.200612906663998e-01 -4.200612906541807e-01 1.22191e-11 2.33794e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -8.996095982257187e-01 -8.996095982302844e-01 4.56568e-12 4.41884e-10 2 -2.359659943765109e+00 -2.359659943778968e+00 1.38582e-11 2.21042e-10 3 2.354858787718972e+00 2.354858787726368e+00 7.39542e-12 1.29274e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 1.562135556220229e+00 1.562135556208990e+00 1.12397e-11 8.01110e-11 2 3.218804378836962e-01 3.218804378535787e-01 3.01175e-11 1.69495e-10 3 -6.206476059026869e-01 -6.206476058975346e-01 5.15221e-12 2.51927e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 -7.166907535313014e-01 -7.166907535683791e-01 3.70777e-11 1.22214e-10 2 1.646159486160596e-01 1.646159486280723e-01 1.20127e-11 4.34607e-09 * 3 -1.666533414914572e-01 -1.666533414972535e-01 5.79625e-12 7.33081e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.842099418605945e+00 -1.842099418503943e+00 1.02002e-10 1.71101e-10 2 5.176459183752091e-01 5.176459183564325e-01 1.87766e-11 2.47694e-10 3 -1.075482995692265e+00 -1.075482995693594e+00 1.32871e-12 1.38728e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -6.337117581222862e-01 -6.337117581910788e-01 6.87926e-11 3.70336e-10 2 4.059620907487575e-01 4.059620906871564e-01 6.16011e-11 1.04926e-10 3 -8.915110864509883e-01 -8.915110864448255e-01 6.16285e-12 2.55735e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 2.028429207997950e-01 2.028429206788026e-01 1.20992e-10 2.49299e-10 2 -6.515988642674637e-01 -6.515988642518026e-01 1.56611e-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 1.00231e-12 3.25290e-10 2 1.080819195956924e+00 1.080819195993675e+00 3.67506e-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 2.26044e-11 2 -3.998750834689506e-01 -3.998750834814477e-01 1.24971e-11 1.12775e-10 3 -4.564041890830352e-01 -4.564041890854349e-01 2.39969e-12 8.35202e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -7.661150563171975e-01 -7.661150563105209e-01 6.67655e-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 4.258716200957893e-01 1.00280e-10 4.58708e-10 2 5.536955032900388e-01 5.536955032882461e-01 1.79268e-12 1.01891e-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.