!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 2.715168270647130e-01 2.42499e-11 1.71489e-10 2 -3.069697609759338e-01 -3.069697609762282e-01 2.94487e-13 2.20156e-10 3 -5.080587053207464e-01 -5.080587052583347e-01 6.24116e-11 3.99165e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -1.533010200085552e+00 -1.533010200069127e+00 1.64251e-11 2.53854e-10 2 1.364608095654241e+00 1.364608095649058e+00 5.18274e-12 8.31240e-11 3 3.969619642146925e-01 3.969619642050532e-01 9.63929e-12 5.01926e-12 ----------------------------------------------------------------------------------------------------- 3 Ag 1 5.803650623597680e-01 5.803650623469619e-01 1.28061e-11 1.11210e-10 2 2.551178654170437e-01 2.551178654229865e-01 5.94275e-12 4.99422e-11 3 -3.581888669418336e-02 -3.581888669109676e-02 3.08661e-12 1.69936e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 4.675549479117497e-01 4.675549479110024e-01 7.47291e-13 5.25228e-11 2 6.491263120394424e-01 6.491263120580214e-01 1.85790e-11 2.83927e-10 3 6.758674224693291e-01 6.758674223988406e-01 7.04885e-11 1.34054e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 6.436969417548719e-01 6.436969417558096e-01 9.37694e-13 7.13515e-11 2 -1.424325351226010e+00 -1.424325351234898e+00 8.88822e-12 9.97509e-11 3 4.039470988157480e-01 4.039470988267235e-01 1.09756e-11 2.37493e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 1.449286919011637e-01 1.449286918976579e-01 3.50578e-12 1.31201e-10 2 6.738206289752519e-01 6.738206289753856e-01 1.33782e-13 3.62756e-11 3 7.223814187603865e-02 7.223814187881952e-02 2.78087e-12 1.77503e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 7.796284048326126e-01 7.796284048294075e-01 3.20510e-12 1.17677e-10 2 -2.142948316697727e+00 -2.142948316757078e+00 5.93512e-11 1.24134e-10 3 -2.210179878274181e+00 -2.210179878267058e+00 7.12275e-12 4.74726e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.525178392525570e+00 -1.525178392509952e+00 1.56173e-11 3.19191e-11 2 -7.176445090957604e-01 -7.176445090967262e-01 9.65783e-13 1.02172e-10 3 -4.380865362954026e-01 -4.380865362694327e-01 2.59699e-11 3.16606e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 2.053754404361956e-02 2.053754404341653e-02 2.03029e-13 4.46788e-10 2 -4.705508306636927e-01 -4.705508306536137e-01 1.00789e-11 1.50319e-11 3 2.153691049245166e-01 2.153691049376898e-01 1.31733e-11 4.75678e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -1.043888926938842e+00 -1.043888926925973e+00 1.28688e-11 9.11127e-11 2 9.379041107791061e-01 9.379041108061905e-01 2.70844e-11 1.15598e-10 3 -9.923793719452171e-01 -9.923793719339067e-01 1.13104e-11 1.19381e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 2.090275519316809e-02 2.090275516878045e-02 2.43876e-11 2.45144e-11 2 -1.238965231162171e+00 -1.238965231165951e+00 3.78053e-12 1.22177e-10 3 -2.170216829867544e-01 -2.170216829856753e-01 1.07914e-12 1.27020e-08 * ----------------------------------------------------------------------------------------------------- 12 Ag 1 1.749484204620659e-01 1.749484204519353e-01 1.01306e-11 5.34610e-10 2 8.264949822643974e-01 8.264949822004017e-01 6.39957e-11 2.22000e-10 3 -6.643037718289236e-01 -6.643037718142593e-01 1.46644e-11 4.58378e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -8.787472058207868e-01 -8.787472056844529e-01 1.36334e-10 1.09923e-09 * 2 -1.832087516629572e+00 -1.832087516597362e+00 3.22096e-11 3.50764e-10 3 -2.537787147713881e+00 -2.537787147675436e+00 3.84448e-11 3.26396e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 1.989624088212198e-01 1.989624087745517e-01 4.66681e-11 2.47475e-10 2 7.048345963093643e-01 7.048345963250351e-01 1.56708e-11 2.96931e-11 3 -1.028736673305828e-01 -1.028736673352333e-01 4.65054e-12 2.41614e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.260530841725332e+00 2.260530841733709e+00 8.37641e-12 3.67618e-10 2 -1.046722670914667e+00 -1.046722670928315e+00 1.36484e-11 4.94363e-10 3 8.122760453612944e-01 8.122760454476347e-01 8.63403e-11 2.03521e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 9.234669042707474e-01 9.234669043502411e-01 7.94937e-11 2.64372e-10 2 1.681488867880170e+00 1.681488867881562e+00 1.39244e-12 1.44868e-10 3 1.121170094660787e+00 1.121170094585053e+00 7.57341e-11 1.51623e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 2.599223505555741e-01 2.599223505646576e-01 9.08346e-12 8.84069e-11 2 1.980177309809961e-01 1.980177310108593e-01 2.98632e-11 1.12830e-10 3 -3.581577580011818e-01 -3.581577579598587e-01 4.13231e-11 1.64634e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 9.978585210997322e-02 9.978585208273200e-02 2.72412e-11 2.44310e-10 2 3.132410664310885e-01 3.132410663681898e-01 6.28986e-11 9.37547e-11 3 2.141843510999859e-01 2.141843510948165e-01 5.16945e-12 2.02610e-11 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -1.733018423085358e-02 -1.733018423650381e-02 5.65022e-12 9.92742e-10 * 2 4.795919665168371e-01 4.795919665484726e-01 3.16356e-11 1.61415e-10 3 -2.965863486275785e-01 -2.965863485579845e-01 6.95939e-11 5.82487e-11 ----------------------------------------------------------------------------------------------------- 20 Ag 1 4.908161430899708e-01 4.908161430869047e-01 3.06610e-12 1.28273e-10 2 2.407696004807294e-01 2.407696004953853e-01 1.46559e-11 7.74631e-11 3 -2.649285398150267e-01 -2.649285398193914e-01 4.36468e-12 7.44422e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.106716532427626e+00 -1.106716532502971e+00 7.53453e-11 1.82166e-10 2 2.313801903632582e-01 2.313801903736068e-01 1.03486e-11 7.45848e-12 3 1.069338897334180e+00 1.069338897358482e+00 2.43021e-11 6.88025e-11 ----------------------------------------------------------------------------------------------------- 22 Ag 1 5.998535358457183e-01 5.998535358039343e-01 4.17840e-11 9.03224e-11 2 1.953181101098231e+00 1.953181101098692e+00 4.61631e-13 1.71006e-08 * 3 1.986517354746491e+00 1.986517354721508e+00 2.49829e-11 9.41647e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -5.395724375182225e-01 -5.395724375143589e-01 3.86358e-12 1.33792e-10 2 3.940610325925208e-01 3.940610325820451e-01 1.04757e-11 6.46291e-11 3 -5.255178579327495e-01 -5.255178579295724e-01 3.17713e-12 1.09106e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 1.836667165720261e-01 1.836667165715335e-01 4.92661e-13 6.29961e-11 2 -1.197148385544239e-01 -1.197148385481351e-01 6.28883e-12 2.79141e-10 3 -6.512110285415020e-01 -6.512110285375858e-01 3.91620e-12 1.19211e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.062256956179652e+00 -1.062256956188661e+00 9.00902e-12 3.17153e-11 2 -1.348380587628766e+00 -1.348380587669773e+00 4.10072e-11 8.82006e-11 3 1.700011412042836e+00 1.700011412063208e+00 2.03724e-11 3.06463e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.082910489971389e+00 -1.082910489973997e+00 2.60769e-12 3.48739e-10 2 7.941451058754583e-01 7.941451058801753e-01 4.71700e-12 1.03792e-10 3 -1.471660565061134e+00 -1.471660565094332e+00 3.31983e-11 1.79374e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.307611006626942e+00 1.307611006649893e+00 2.29512e-11 2.41861e-10 2 -2.313812198152345e+00 -2.313812198149006e+00 3.33911e-12 7.99858e-11 3 2.427307293985363e-01 2.427307293741776e-01 2.43587e-11 1.91261e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.480324203055488e+00 -1.480324203065609e+00 1.01208e-11 1.37155e-10 2 1.422071341740433e+00 1.422071341737717e+00 2.71627e-12 2.25813e-11 3 -1.717611184484882e-01 -1.717611184586124e-01 1.01242e-11 9.61573e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -1.243344137814223e+00 -1.243344137811112e+00 3.11062e-12 1.12022e-10 2 -9.699179712410594e-01 -9.699179712331798e-01 7.87959e-12 1.44381e-10 3 -4.040295885571043e-01 -4.040295885594578e-01 2.35345e-12 2.96093e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -3.102902724302264e-02 -3.102902724089101e-02 2.13162e-12 3.80068e-11 2 7.451993848002385e-01 7.451993848080514e-01 7.81286e-12 1.87826e-10 3 4.494214850997473e-01 4.494214851025350e-01 2.78771e-12 2.48994e-11 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.428352403081419e+00 1.428352402929138e+00 1.52281e-10 3.39616e-10 2 -1.093044911357132e+00 -1.093044911353402e+00 3.73013e-12 8.88398e-10 * 3 9.976702054872495e-01 9.976702054695232e-01 1.77263e-11 4.63436e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 6.872609356128223e-01 6.872609356145671e-01 1.74483e-12 5.35495e-11 2 1.160030714100453e+00 1.160030714112070e+00 1.16169e-11 3.12661e-11 3 1.492658145843205e+00 1.492658145835640e+00 7.56550e-12 1.21942e-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 -9.806021173321615e-01 7.37110e-12 7.64007e-11 2 1.072471039656039e-01 1.072471039529441e-01 1.26597e-11 2.29487e-09 * 3 -1.111023370759329e+00 -1.111023370769509e+00 1.01805e-11 3.87770e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -1.798328779394157e+00 -1.798328779385379e+00 8.77876e-12 2.42920e-10 2 2.039319650646431e+00 2.039319650637262e+00 9.16955e-12 8.87685e-11 3 5.422319275825472e-01 5.422319275726826e-01 9.86466e-12 6.91461e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 6.500443876770128e-01 6.500443876957892e-01 1.87764e-11 9.28221e-11 2 -8.123451179334348e-01 -8.123451179425715e-01 9.13669e-12 1.48355e-10 3 3.796125103130252e-01 3.796125102945404e-01 1.84848e-11 1.24406e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.113305950112383e-01 6.113305950220695e-01 1.08312e-11 7.32220e-10 2 2.671865289380549e-01 2.671865289419748e-01 3.91981e-12 4.18333e-11 3 2.101096387130293e-01 2.101096386914201e-01 2.16091e-11 3.72924e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 2.728438653139050e+00 2.728438653141258e+00 2.20757e-12 1.67898e-10 2 -2.093314361710419e+00 -2.093314361715858e+00 5.43920e-12 1.29335e-10 3 5.914074096347183e-01 5.914074096250440e-01 9.67426e-12 7.09021e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -8.629070882179594e-01 -8.629070881837460e-01 3.42134e-11 2.56799e-10 2 1.996300970070953e-01 1.996300970235467e-01 1.64515e-11 1.38320e-10 3 7.102090150219897e-01 7.102090150111154e-01 1.08743e-11 1.09178e-09 * ----------------------------------------------------------------------------------------------------- 7 Cu 1 -5.832336774380031e-01 -5.832336774480316e-01 1.00284e-11 9.84492e-11 2 5.987300635977438e-01 5.987300635883489e-01 9.39493e-12 2.62119e-09 * 3 1.926830805279164e-01 1.926830805122193e-01 1.56971e-11 5.89653e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 3.003149527523806e+00 3.003149527498769e+00 2.50377e-11 1.94796e-09 * 2 1.637388460492295e+00 1.637388460514066e+00 2.17704e-11 4.62523e-11 3 -3.435010927574256e+00 -3.435010927470822e+00 1.03434e-10 4.76327e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -8.797909465763155e-01 -8.797909465652074e-01 1.11081e-11 1.41992e-10 2 6.841395916416826e-01 6.841395916282706e-01 1.34119e-11 1.01222e-10 3 4.540995125714349e-01 4.540995125874204e-01 1.59854e-11 2.29075e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 5.604387430917690e-01 5.604387430960789e-01 4.30989e-12 6.65696e-11 2 -4.942126909548831e-01 -4.942126909469912e-01 7.89191e-12 2.00642e-10 3 6.173079372695087e-01 6.173079372561597e-01 1.33490e-11 9.34157e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.176711491153881e+00 -1.176711491191767e+00 3.78861e-11 1.44685e-10 2 1.088509002439492e-01 1.088509002251549e-01 1.87943e-11 3.74613e-11 3 1.828456282643076e+00 1.828456282665299e+00 2.22233e-11 2.66046e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 9.455795669216170e-01 9.455795669043022e-01 1.73148e-11 2.18269e-10 2 -4.750521062436888e-01 -4.750521062419473e-01 1.74144e-12 6.27506e-11 3 -3.187938194109184e-01 -3.187938194031105e-01 7.80792e-12 3.34496e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.380476420956307e+00 1.380476420966000e+00 9.69247e-12 8.17544e-11 2 2.114853389457999e-01 2.114853389548768e-01 9.07691e-12 4.18296e-11 3 -3.898911482546643e-01 -3.898911482432232e-01 1.14410e-11 1.73392e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.220764637225481e-01 -5.220764636909013e-01 3.16468e-11 5.28503e-11 2 -7.510400294297611e-01 -7.510400294313435e-01 1.58240e-12 1.84500e-11 3 7.647257991818365e-01 7.647257991847609e-01 2.92444e-12 1.27553e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -1.011925576009791e+00 -1.011925576048792e+00 3.90008e-11 1.29038e-10 2 2.030485985678828e-01 2.030485985229587e-01 4.49241e-11 8.90281e-11 3 -4.109966361204120e-01 -4.109966360959557e-01 2.44563e-11 1.46828e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -5.631466942218055e-01 -5.631466941925652e-01 2.92403e-11 5.67576e-11 2 -8.562771200224234e-01 -8.562771199905975e-01 3.18259e-11 1.45102e-10 3 -3.461429277061225e-01 -3.461429276901897e-01 1.59328e-11 1.04039e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -7.347365048064519e-01 -7.347365048201966e-01 1.37447e-11 1.98480e-10 2 1.723580238843447e-01 1.723580238831634e-01 1.18125e-12 9.44511e-11 3 -1.625705913162322e+00 -1.625705913139968e+00 2.23543e-11 6.08585e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -3.004188456717525e+00 -3.004188456555264e+00 1.62261e-10 4.74962e-11 2 1.825998421221877e+00 1.825998421263450e+00 4.15730e-11 1.72593e-10 3 2.709648159077752e+00 2.709648159112338e+00 3.45852e-11 1.17222e-09 * ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.408172910204627e+00 1.408172910236758e+00 3.21303e-11 6.61289e-11 2 3.286410751126652e-01 3.286410751247251e-01 1.20599e-11 1.93188e-10 3 4.791654945367764e-01 4.791654945666867e-01 2.99104e-11 3.88689e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -9.785722243720093e-01 -9.785722243694651e-01 2.54419e-12 9.61512e-11 2 -2.230498231487494e+00 -2.230498231501016e+00 1.35225e-11 1.67887e-10 3 1.421722914413788e+00 1.421722914390295e+00 2.34937e-11 1.29776e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 1.373169847142828e+00 1.373169847143135e+00 3.06422e-13 2.19070e-10 2 -1.293643771076268e+00 -1.293643771115114e+00 3.88465e-11 7.94990e-10 3 1.724922399516117e+00 1.724922399496233e+00 1.98832e-11 1.77810e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -8.866321658300025e-01 -8.866321658085711e-01 2.14314e-11 2.42169e-11 2 9.257149095886010e-01 9.257149096279638e-01 3.93627e-11 1.43023e-10 3 -9.508134053105786e-01 -9.508134052554363e-01 5.51422e-11 5.74321e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.394769841177185e-01 -6.394769841126993e-01 5.01921e-12 7.98399e-11 2 -4.978035887258849e-01 -4.978035887134141e-01 1.24709e-11 2.47356e-10 3 4.646223252374355e-01 4.646223252687284e-01 3.12929e-11 6.80052e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 9.623198129690021e-02 9.623198136065582e-02 6.37556e-11 1.34703e-10 2 -5.248997128213764e-02 -5.248997124610169e-02 3.60359e-11 4.21881e-09 * 3 -8.829420468765853e-01 -8.829420468997058e-01 2.31205e-11 5.86545e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.724499703834978e+00 -2.724499703834541e+00 4.36984e-13 2.04018e-09 * 2 -1.763793181876005e+00 -1.763793181851729e+00 2.42759e-11 1.72901e-10 3 -6.119174370044273e+00 -6.119174370031963e+00 1.23093e-11 1.06613e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 3.257943618592118e+00 3.257943618562752e+00 2.93663e-11 2.44010e-10 2 2.292571206451298e+00 2.292571206400589e+00 5.07083e-11 2.63641e-10 3 -3.421960992375703e+00 -3.421960992447852e+00 7.21494e-11 4.55862e-09 * ----------------------------------------------------------------------------------------------------- 27 Cu 1 5.047760381239812e+00 5.047760381283170e+00 4.33573e-11 8.56935e-09 * 2 -1.271832330244470e+00 -1.271832330251574e+00 7.10365e-12 1.43200e-09 * 3 4.329503875758853e+00 4.329503875752173e+00 6.67999e-12 1.47647e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -3.771919275558145e+00 -3.771919275559288e+00 1.14353e-12 9.33551e-11 2 2.306399047283693e+00 2.306399047284690e+00 9.96980e-13 1.50044e-09 * 3 2.750946858982162e+00 2.750946858985943e+00 3.78142e-12 8.49970e-10 * ----------------------------------------------------------------------------------------------------- 29 Cu 1 -8.445040431744127e-02 -8.445040431845502e-02 1.01374e-12 6.56724e-10 2 -1.437340686431393e+00 -1.437340686435852e+00 4.45910e-12 2.76107e-10 3 -1.733980025193743e+00 -1.733980025134544e+00 5.91993e-11 1.41268e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 9.767264405049388e-01 9.767264404938264e-01 1.11124e-11 2.04984e-10 2 4.077250355200557e-02 4.077250356163134e-02 9.62577e-12 2.62551e-10 3 -1.061490614318396e+00 -1.061490614219155e+00 9.92402e-11 1.49336e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.980469223675466e+00 1.980469223681448e+00 5.98188e-12 7.22697e-11 2 -2.263528155244568e+00 -2.263528155258999e+00 1.44307e-11 9.58149e-11 3 3.159105744790368e-01 3.159105744964949e-01 1.74581e-11 1.77158e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -2.816733743349226e+00 -2.816733743309965e+00 3.92610e-11 3.67257e-11 2 2.343689821521809e+00 2.343689821569757e+00 4.79479e-11 4.14571e-10 3 1.320640481646302e+00 1.320640481707317e+00 6.10150e-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 = ----------------------- = 6.62520e-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 1.264100920680445e-01 9.61051e-12 9.76495e-10 2 2.196876555039602e-01 2.196876555081380e-01 4.17771e-12 1.57817e-09 3 -3.291162552542138e-01 -3.291162552507807e-01 3.43314e-12 1.45116e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 6.449172615685619e-01 6.449172615986808e-01 3.01189e-11 1.10413e-10 2 -1.320957873883009e+00 -1.320957873860308e+00 2.27012e-11 1.27931e-10 3 1.123109039168719e+00 1.123109039171414e+00 2.69562e-12 2.61213e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -5.359894254340227e-02 -5.359894253298186e-02 1.04204e-11 1.64447e-11 2 1.376574003382667e+00 1.376574003382044e+00 6.23057e-13 1.92032e-10 3 4.778587978313618e-01 4.778587978429813e-01 1.16195e-11 1.50956e-10 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -1.144073142349580e+00 -1.144073142386705e+00 3.71243e-11 2.35183e-09 2 3.949086263145707e-01 3.949086263465923e-01 3.20216e-11 9.81610e-11 3 5.348023242122920e-01 5.348023242151785e-01 2.88647e-12 1.34318e-11 ----------------------------------------------------------------------------------------------------- 5 Zr 1 4.635452693465527e-01 4.635452693921400e-01 4.55873e-11 5.31367e-11 2 4.340568707763527e-01 4.340568707575407e-01 1.88120e-11 8.42978e-11 3 4.458547599027074e-02 4.458547597115067e-02 1.91201e-11 2.00331e-09 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -6.097398928813504e-01 -6.097398929060552e-01 2.47048e-11 1.22383e-10 2 -1.400014639995617e-03 -1.400014649095173e-03 9.09956e-12 1.48892e-10 3 6.775258107415086e-01 6.775258107113558e-01 3.01529e-11 1.46119e-09 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -2.814126459578747e-01 -2.814126459663945e-01 8.51980e-12 7.98847e-10 2 -6.500941865881585e-01 -6.500941865882925e-01 1.34004e-13 1.56040e-10 3 -7.252496353563995e-01 -7.252496353164415e-01 3.99580e-11 4.90523e-11 ----------------------------------------------------------------------------------------------------- 8 Zr 1 1.117276085426400e+00 1.117276085424395e+00 2.00506e-12 1.01270e-09 2 -3.993514688193524e-01 -3.993514688126937e-01 6.65873e-12 7.09848e-11 3 -1.176441327571191e+00 -1.176441327530068e+00 4.11233e-11 2.23497e-11 ----------------------------------------------------------------------------------------------------- 9 Zr 1 -8.911179078690964e-01 -8.911179078730834e-01 3.98703e-12 2.41563e-09 2 8.835697588368482e-02 8.835697587259207e-02 1.10928e-11 2.77468e-10 3 1.592589368941333e-01 1.592589368930940e-01 1.03931e-12 4.08573e-11 ----------------------------------------------------------------------------------------------------- 10 Zr 1 3.459849236644948e-01 3.459849236688576e-01 4.36273e-12 2.63779e-10 2 -6.496500397030913e-02 -6.496500396717692e-02 3.13222e-12 7.99932e-10 3 1.773454760773020e-01 1.773454760693223e-01 7.97970e-12 1.56733e-09 ----------------------------------------------------------------------------------------------------- 11 Zr 1 4.410278402391823e-01 4.410278402517838e-01 1.26014e-11 1.82274e-09 2 -8.237673124961002e-01 -8.237673125395291e-01 4.34288e-11 1.60892e-10 3 -5.754720356346206e-01 -5.754720356366725e-01 2.05191e-12 6.25165e-11 ----------------------------------------------------------------------------------------------------- 12 Zr 1 -7.445744191671388e-01 -7.445744191549116e-01 1.22272e-11 4.24996e-09 * 2 -2.160680587563683e-03 -2.160680584278406e-03 3.28528e-12 1.75996e-10 3 -6.739218178307658e-01 -6.739218178149551e-01 1.58107e-11 2.23211e-09 ----------------------------------------------------------------------------------------------------- 13 Zr 1 6.531398584182724e-01 6.531398583963519e-01 2.19205e-11 2.11904e-10 2 7.238735383351941e-01 7.238735383270775e-01 8.11662e-12 2.12308e-10 3 6.706310904955352e-01 6.706310905174959e-01 2.19608e-11 1.98564e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -2.837919769131226e-01 -2.837919768893273e-01 2.37953e-11 3.96546e-11 2 2.022831014121677e-01 2.022831014171613e-01 4.99362e-12 6.78147e-10 3 -4.498117953389423e-01 -4.498117953413479e-01 2.40558e-12 7.78051e-11 ----------------------------------------------------------------------------------------------------- 15 Zr 1 -5.113346930164500e-01 -5.113346930099362e-01 6.51379e-12 1.47422e-10 2 -1.056499872660118e+00 -1.056499872633441e+00 2.66767e-11 2.02032e-10 3 -2.919888882691235e-01 -2.919888882631901e-01 5.93336e-12 1.57804e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -5.066025070948165e-01 -5.066025071112994e-01 1.64829e-11 4.78849e-10 2 -7.654927116542083e-01 -7.654927116701926e-01 1.59843e-11 2.44753e-11 3 -7.351530284040499e-01 -7.351530284317209e-01 2.76710e-11 3.54911e-11 ----------------------------------------------------------------------------------------------------- 17 Zr 1 4.354129381604264e-01 4.354129381166091e-01 4.38172e-11 2.11802e-10 2 4.061694528830362e-01 4.061694528453926e-01 3.76436e-11 2.86913e-11 3 2.796363588966129e-01 2.796363589026902e-01 6.07736e-12 1.50752e-10 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -5.375083860307355e-01 -5.375083859876537e-01 4.30818e-11 5.08541e-09 * 2 -2.720772800263566e+00 -2.720772800303046e+00 3.94800e-11 1.80110e-09 3 -1.924495992017870e+00 -1.924495992000466e+00 1.74036e-11 6.69491e-11 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -1.059931604392793e+00 -1.059931604346101e+00 4.66924e-11 2.58160e-10 2 -9.961346391883175e-03 -9.961346393898876e-03 2.01570e-12 1.32771e-10 3 -2.062231969139985e-01 -2.062231968776982e-01 3.63003e-11 1.15069e-09 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -1.566349095482367e-01 -1.566349094800547e-01 6.81820e-11 3.56746e-10 2 -1.297616445735666e+00 -1.297616445731338e+00 4.32832e-12 2.07139e-10 3 5.824314956843795e-01 5.824314957157537e-01 3.13742e-11 1.40478e-09 ----------------------------------------------------------------------------------------------------- 21 Zr 1 5.947937507026586e-01 5.947937507137746e-01 1.11160e-11 7.47393e-11 2 5.712172140879099e-01 5.712172141817297e-01 9.38197e-11 2.84437e-10 3 -2.125409591717425e-02 -2.125409583810992e-02 7.90643e-11 4.28123e-11 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -5.186519312042162e-02 -5.186519310391310e-02 1.65085e-11 9.68659e-11 2 -2.870250639745983e-01 -2.870250639384813e-01 3.61169e-11 3.82139e-11 3 1.181246677164544e+00 1.181246677197078e+00 3.25344e-11 2.26611e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 6.509119453772879e-01 6.509119454067949e-01 2.95070e-11 1.26766e-10 2 -4.165592305161430e-01 -4.165592305272708e-01 1.11278e-11 1.57251e-11 3 -5.883968449170105e-01 -5.883968448932314e-01 2.37791e-11 1.52962e-10 ----------------------------------------------------------------------------------------------------- 24 Zr 1 2.248099296466242e-01 2.248099296400048e-01 6.61940e-12 2.17058e-10 2 1.139807068483876e+00 1.139807068462193e+00 2.16827e-11 3.18108e-11 3 -3.885622939840565e-01 -3.885622939787274e-01 5.32913e-12 5.07010e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 5.100165828515292e-01 5.100165828465163e-01 5.01288e-12 4.08044e-11 2 1.276075869359029e+00 1.276075869296827e+00 6.22025e-11 3.13896e-10 3 -4.407649771414130e-01 -4.407649771292241e-01 1.21889e-11 1.85826e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 2.720700095233530e-01 2.720700095123635e-01 1.09895e-11 1.85530e-10 2 5.844306986763018e-01 5.844306986986360e-01 2.23341e-11 2.65696e-09 3 1.832391985091551e+00 1.832391985093266e+00 1.71507e-12 7.70588e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 -5.736785878618120e-01 -5.736785878349075e-01 2.69045e-11 3.01581e-09 * 2 1.543142164661429e+00 1.543142164621141e+00 4.02884e-11 2.29919e-10 3 3.634069875324920e-01 3.634069874886922e-01 4.37999e-11 2.95437e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 7.604669293638164e-01 7.604669293168081e-01 4.70083e-11 4.31801e-10 2 -5.512792882988894e-01 -5.512792883126865e-01 1.37971e-11 1.17884e-09 3 -5.703279695020077e-01 -5.703279694943603e-01 7.64744e-12 4.03548e-11 ----------------------------------------------------------------------------------------------------- 29 Zr 1 -3.620322543015776e-01 -3.620322543183740e-01 1.67965e-11 6.03398e-10 2 -5.284989940774217e-01 -5.284989940572068e-01 2.02149e-11 3.33456e-10 3 -1.566660374978311e+00 -1.566660375083547e+00 1.05236e-10 2.83880e-10 ----------------------------------------------------------------------------------------------------- 30 Zr 1 3.350475142414642e-01 3.350475142383894e-01 3.07476e-12 3.03906e-10 2 8.464802103472000e-01 8.464802103658507e-01 1.86507e-11 1.17442e-09 3 8.692490131955101e-01 8.692490132001549e-01 4.64484e-12 1.46782e-09 ----------------------------------------------------------------------------------------------------- 31 Zr 1 1.299818326543025e+00 1.299818326539112e+00 3.91287e-12 6.58069e-10 2 -7.873546078017324e-01 -7.873546078172077e-01 1.54753e-11 1.01153e-09 3 6.866412773715151e-01 6.866412774487139e-01 7.71988e-11 1.13558e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -1.107752194102896e+00 -1.107752194109186e+00 6.29030e-12 1.83578e-09 2 1.876693452251336e+00 1.876693452290237e+00 3.89002e-11 1.34389e-10 3 1.003719782683422e+00 1.003719782720718e+00 3.72957e-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 3.317937909585700e-01 9.21346e-12 8.56883e-11 2 6.565407514897923e-01 6.565407515279356e-01 3.81433e-11 1.30924e-09 3 1.562625513845801e+00 1.562625513848719e+00 2.91789e-12 7.96616e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.020478729628969e-01 -4.020478729732334e-01 1.03365e-11 1.11070e-10 2 1.178324011031745e-01 1.178324011230389e-01 1.98643e-11 5.75724e-09 * 3 9.330239000072647e-01 9.330239000656979e-01 5.84333e-11 9.07109e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.362431712213561e+00 1.362431712233048e+00 1.94866e-11 9.47367e-11 2 8.762390930712185e-01 8.762390930516500e-01 1.95685e-11 2.01201e-10 3 -7.271671525529405e-01 -7.271671525624683e-01 9.52782e-12 1.57682e-09 ----------------------------------------------------------------------------------------------------- 4 Ag 1 4.927046511021971e-01 4.927046510964966e-01 5.70050e-12 3.33350e-10 2 -2.855189764472481e-01 -2.855189764705905e-01 2.33425e-11 5.54875e-11 3 -1.601783017651823e+00 -1.601783017611254e+00 4.05695e-11 1.34423e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -2.625893004503321e-01 -2.625893004394032e-01 1.09290e-11 2.18184e-09 2 8.129890857432388e-02 8.129890856692951e-02 7.39438e-12 3.38782e-09 * 3 3.317975963064478e-01 3.317975963160618e-01 9.61398e-12 5.21400e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -4.502668036527449e-01 -4.502668036468691e-01 5.87586e-12 2.10602e-11 2 3.987465117024183e-01 3.987465116959251e-01 6.49325e-12 1.15153e-10 3 9.438796240104130e-01 9.438796240219942e-01 1.15812e-11 9.96887e-10 ----------------------------------------------------------------------------------------------------- 7 Zr 1 2.842330499724178e-01 2.842330499861279e-01 1.37100e-11 3.51883e-09 * 2 9.673340927896951e-01 9.673340927896631e-01 3.19744e-14 2.69107e-10 3 1.030619584251711e+00 1.030619584271635e+00 1.99245e-11 7.73497e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 1.381729268344726e+00 1.381729268364270e+00 1.95448e-11 1.20582e-09 2 -1.649720609764770e-01 -1.649720609794725e-01 2.99544e-12 2.78319e-10 3 -1.756282484965112e+00 -1.756282485019529e+00 5.44176e-11 9.05243e-11 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.859196437192140e-02 -1.859196441105843e-02 3.91370e-11 4.18156e-10 2 -9.102501849080419e-02 -9.102501849704051e-02 6.23632e-12 2.34971e-11 3 7.306652953392061e-01 7.306652953177061e-01 2.15000e-11 1.71433e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -6.204464850649568e-01 -6.204464851463273e-01 8.13705e-11 7.28772e-10 2 7.898454651406562e-01 7.898454652108909e-01 7.02347e-11 2.16223e-10 3 -4.154334329527156e-02 -4.154334330946644e-02 1.41949e-11 3.64366e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -6.399358491719401e-01 -6.399358491856039e-01 1.36637e-11 3.19794e-10 2 -8.381079786464990e-01 -8.381079786257064e-01 2.07926e-11 2.70375e-10 3 6.130702635555806e-01 6.130702635344857e-01 2.10949e-11 1.54846e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 7.012896596775148e-01 7.012896596594759e-01 1.80389e-11 2.93282e-10 2 -6.446422493221330e-01 -6.446422493346095e-01 1.24765e-11 1.17229e-09 3 -2.289749236873036e-01 -2.289749236874635e-01 1.59928e-13 4.63914e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 9.952840425620050e-01 9.952840425630628e-01 1.05782e-12 1.81307e-10 2 -7.936372336256174e-01 -7.936372336584910e-01 3.28736e-11 3.32117e-10 3 4.438355346319173e-01 4.438355346324580e-01 5.40679e-13 7.06761e-11 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -3.713962909448185e-01 -3.713962909607851e-01 1.59666e-11 1.07679e-10 2 -6.319653669847504e-01 -6.319653669830421e-01 1.70830e-12 8.27687e-11 3 6.891314120618486e-01 6.891314120460516e-01 1.57970e-11 1.70307e-09 ----------------------------------------------------------------------------------------------------- 15 Ag 1 -3.264760633780590e-01 -3.264760634097078e-01 3.16488e-11 3.13433e-11 2 2.502951125145245e+00 2.502951125129008e+00 1.62363e-11 6.94236e-11 3 -2.849704960147504e+00 -2.849704960145357e+00 2.14717e-12 3.87302e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 6.645160894567631e-01 6.645160894508289e-01 5.93425e-12 6.24912e-10 2 -5.439741734168827e-01 -5.439741733641525e-01 5.27302e-11 4.77053e-11 3 5.251052312846616e-01 5.251052312938260e-01 9.16445e-12 4.91368e-09 * ----------------------------------------------------------------------------------------------------- 17 Zr 1 -6.169403076787849e-01 -6.169403077037492e-01 2.49643e-11 3.10772e-09 * 2 -3.224044219691513e-01 -3.224044219859608e-01 1.68095e-11 7.43644e-10 3 -1.960305642203184e-01 -1.960305641935039e-01 2.68146e-11 4.99986e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -2.033292804182433e+00 -2.033292804210593e+00 2.81593e-11 6.22662e-11 2 -2.401573794834087e+00 -2.401573794923226e+00 8.91398e-11 9.41709e-11 3 8.698103934866420e-01 8.698103934925303e-01 5.88829e-12 1.97813e-11 ----------------------------------------------------------------------------------------------------- 19 Ag 1 6.707698058761580e-02 6.707698060010397e-02 1.24882e-11 3.62376e-11 2 6.810755680816074e-01 6.810755680624129e-01 1.91945e-11 1.09119e-10 3 -7.503872137063130e-01 -7.503872137041728e-01 2.14018e-12 9.98198e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.846367604507087e-01 5.846367604276398e-01 2.30689e-11 4.55516e-09 * 2 2.562887091232471e-01 2.562887090896629e-01 3.35841e-11 3.31790e-10 3 -2.051915495948136e-01 -2.051915495492337e-01 4.55799e-11 2.36058e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -2.443387889160218e+00 -2.443387889170841e+00 1.06226e-11 2.55514e-10 2 5.858762955109788e-01 5.858762955550860e-01 4.41073e-11 5.10081e-10 3 -4.200612906663998e-01 -4.200612906541804e-01 1.22194e-11 2.33793e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -8.996095982257187e-01 -8.996095982302837e-01 4.56502e-12 4.41884e-10 2 -2.359659943765109e+00 -2.359659943778965e+00 1.38560e-11 2.21043e-10 3 2.354858787718972e+00 2.354858787726366e+00 7.39364e-12 1.29274e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 1.562135556220229e+00 1.562135556208988e+00 1.12408e-11 8.01110e-11 2 3.218804378836962e-01 3.218804378535784e-01 3.01177e-11 1.69495e-10 3 -6.206476059026869e-01 -6.206476058975342e-01 5.15266e-12 2.51925e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 -7.166907535313014e-01 -7.166907535683785e-01 3.70771e-11 1.22214e-10 2 1.646159486160596e-01 1.646159486280724e-01 1.20128e-11 4.34607e-09 * 3 -1.666533414914572e-01 -1.666533414972534e-01 5.79611e-12 7.33080e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.842099418605945e+00 -1.842099418503942e+00 1.02002e-10 1.71101e-10 2 5.176459183752091e-01 5.176459183564323e-01 1.87769e-11 2.47694e-10 3 -1.075482995692265e+00 -1.075482995693599e+00 1.33382e-12 1.38735e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -6.337117581222862e-01 -6.337117581910785e-01 6.87923e-11 3.70335e-10 2 4.059620907487575e-01 4.059620906871562e-01 6.16013e-11 1.04926e-10 3 -8.915110864509883e-01 -8.915110864448250e-01 6.16329e-12 2.55734e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 2.028429207997950e-01 2.028429206788024e-01 1.20993e-10 2.49299e-10 2 -6.515988642674637e-01 -6.515988642518020e-01 1.56617e-11 2.33440e-10 3 3.057171154690089e+00 3.057171154768285e+00 7.81957e-11 1.23760e-08 * ----------------------------------------------------------------------------------------------------- 28 Cu 1 2.977997918537760e-01 2.977997918652072e-01 1.14312e-11 4.82327e-10 2 -4.535578410842538e-01 -4.535578410369533e-01 4.73005e-11 1.07232e-09 3 -4.815300350884146e-01 -4.815300350742899e-01 1.41247e-11 6.80042e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 3.145945200317994e+00 3.145945200316988e+00 1.00542e-12 3.25292e-10 2 1.080819195956924e+00 1.080819195993675e+00 3.67502e-11 1.73563e-09 3 -1.146424460738137e+00 -1.146424460739187e+00 1.05072e-12 1.22027e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 5.433071212989592e-01 5.433071212930265e-01 5.93270e-12 2.26039e-11 2 -3.998750834689506e-01 -3.998750834814474e-01 1.24968e-11 1.12775e-10 3 -4.564041890830352e-01 -4.564041890854346e-01 2.39936e-12 8.35203e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -7.661150563171975e-01 -7.661150563105205e-01 6.67699e-12 1.42867e-10 2 -3.761350093036153e-01 -3.761350092892307e-01 1.43845e-11 9.57379e-10 3 -7.021703720324892e-01 -7.021703720234148e-01 9.07441e-12 1.92221e-09 ----------------------------------------------------------------------------------------------------- 32 Zr 1 4.258716199955097e-01 4.258716200957892e-01 1.00279e-10 4.58708e-10 2 5.536955032900390e-01 5.536955032882458e-01 1.79323e-12 1.01890e-10 3 2.323562957767183e-01 2.323562957719892e-01 4.72905e-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.