!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 Supported species : Al Cu Fe Mg Si random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.049999237060547 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -2.016907475020001e-01 -2.016907474884222e-01 1.35779e-11 1.11052e-10 2 -2.130917971060560e-01 -2.130917971195866e-01 1.35306e-11 6.46700e-09 * 3 -3.950507505689004e-01 -3.950507505620571e-01 6.84330e-12 2.13275e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.153788838052352e-01 -2.153788838273946e-01 2.21595e-11 3.48782e-11 2 1.108358301654433e+00 1.108358301660658e+00 6.22413e-12 8.97304e-11 3 -5.317885279725144e-01 -5.317885279890552e-01 1.65408e-11 5.12207e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 3.597939273745169e-01 3.597939273748618e-01 3.44891e-13 3.81215e-11 2 -6.687310653418256e-01 -6.687310653479397e-01 6.11411e-12 1.92807e-10 3 6.733861528681607e-01 6.733861528723327e-01 4.17200e-12 4.02165e-09 * ----------------------------------------------------------------------------------------------------- 4 Al 1 1.419630577227844e-02 1.419630577291528e-02 6.36843e-13 6.05081e-11 2 6.719236328397625e-01 6.719236328584863e-01 1.87238e-11 2.64233e-10 3 2.445873828791623e-01 2.445873828853959e-01 6.23362e-12 4.21687e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 6.666999004086685e-02 6.666999001555955e-02 2.53073e-11 1.57635e-10 2 -7.524855189336671e-01 -7.524855189422096e-01 8.54250e-12 1.14318e-10 3 -7.624473883367251e-03 -7.624473883360876e-03 6.37511e-15 1.11812e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 5.341609576733357e-01 5.341609576640434e-01 9.29234e-12 8.54581e-11 2 5.835199078583574e-01 5.835199078627051e-01 4.34774e-12 2.54482e-10 3 -3.515056851623991e-01 -3.515056851976510e-01 3.52519e-11 1.95783e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 4.386722798700902e-01 4.386722799148233e-01 4.47331e-11 3.29486e-10 2 -1.668146880092602e+00 -1.668146880092687e+00 8.57092e-14 2.26219e-10 3 -1.586178565284523e+00 -1.586178565280709e+00 3.81362e-12 1.13075e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.380124084682032e+00 -1.380124084673035e+00 8.99769e-12 1.28673e-09 2 -5.898843701420960e-01 -5.898843701814842e-01 3.93882e-11 2.62802e-10 3 -8.931489153640243e-02 -8.931489153893316e-02 2.53073e-12 1.05723e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -9.300364203910508e-01 -9.300364204364520e-01 4.54011e-11 1.17852e-10 2 -1.176040705900918e+00 -1.176040705852649e+00 4.82689e-11 1.90032e-10 3 -9.678308117358425e-01 -9.678308117248582e-01 1.09843e-11 3.43768e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 1.717194584488708e-01 1.717194584695048e-01 2.06339e-11 1.05314e-10 2 1.236282816080470e+00 1.236282816087584e+00 7.11342e-12 3.95386e-10 3 -1.053481143867267e+00 -1.053481143747936e+00 1.19331e-10 2.32495e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 2.124409471299796e-01 2.124409472351266e-01 1.05147e-10 8.00793e-11 2 -1.362465301855941e+00 -1.362465301878359e+00 2.24174e-11 9.09066e-11 3 3.304440122439095e-01 3.304440122345305e-01 9.37900e-12 2.94355e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -4.722299331630458e-01 -4.722299331673067e-01 4.26081e-12 4.66980e-11 2 1.081441080679115e+00 1.081441080651504e+00 2.76104e-11 1.06224e-10 3 2.123021526304291e-01 2.123021526252011e-01 5.22796e-12 1.42016e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.467830623107623e+00 -1.467830623261159e+00 1.53536e-10 7.20901e-11 2 -1.836830922928494e+00 -1.836830922909948e+00 1.85461e-11 1.17803e-10 3 -2.813343734399984e+00 -2.813343734358640e+00 4.13438e-11 7.06637e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 7.509047782079051e-01 7.509047781970789e-01 1.08262e-11 7.79804e-11 2 1.079384214291625e+00 1.079384214294133e+00 2.50822e-12 1.29344e-09 3 -5.101437536806126e-01 -5.101437536771227e-01 3.48988e-12 6.35717e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.968110894299458e+00 2.968110894349160e+00 4.97025e-11 1.08245e-09 2 -9.102511325748065e-01 -9.102511326487794e-01 7.39729e-11 3.30927e-10 3 1.085406108208587e+00 1.085406108214174e+00 5.58642e-12 4.56586e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 3.235217642623086e-01 3.235217642884315e-01 2.61229e-11 2.22927e-10 2 2.552841866868061e+00 2.552841866895240e+00 2.71791e-11 2.16617e-10 3 1.051228632040161e+00 1.051228632067899e+00 2.77380e-11 3.65401e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -2.729810156533870e-01 -2.729810156328062e-01 2.05808e-11 1.04035e-10 2 -7.200105585226806e-01 -7.200105585223010e-01 3.79585e-13 2.97680e-09 * 3 -8.399038752002864e-01 -8.399038752024316e-01 2.14517e-12 6.25535e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.765672930869932e-03 2.765672916767702e-03 1.41022e-11 2.04713e-10 2 8.305625755418338e-01 8.305625755365925e-01 5.24125e-12 7.02489e-11 3 1.017453450307557e-01 1.017453450121483e-01 1.86074e-11 3.92662e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 7.019659379157039e-01 7.019659379038740e-01 1.18300e-11 8.05848e-11 2 -5.957795255475445e-01 -5.957795255447474e-01 2.79710e-12 2.45743e-10 3 4.818574504119135e-03 4.818574516956426e-03 1.28373e-11 1.01390e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -2.287530266918832e-01 -2.287530267292563e-01 3.73731e-11 1.37832e-10 2 1.474042373881914e+00 1.474042373860297e+00 2.16169e-11 2.30674e-10 3 4.655381454073454e-01 4.655381454489613e-01 4.16159e-11 1.32473e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.347513079287558e+00 -1.347513079364223e+00 7.66656e-11 5.72902e-11 2 -4.206270004137505e-01 -4.206270004339727e-01 2.02222e-11 1.40403e-10 3 2.928142137687946e-01 2.928142138224155e-01 5.36209e-11 1.78660e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 7.998421989030979e-01 7.998421987537547e-01 1.49343e-10 5.01640e-10 2 1.994392130878646e+00 1.994392130880521e+00 1.87517e-12 2.23094e-10 3 1.533365902186899e+00 1.533365902175315e+00 1.15843e-11 3.49593e-09 * ----------------------------------------------------------------------------------------------------- 23 Al 1 7.088670704556681e-02 7.088670709164277e-02 4.60760e-11 1.22682e-10 2 1.233230126059638e-01 1.233230126071908e-01 1.22702e-12 7.67718e-10 3 2.457478463497271e-01 2.457478463382433e-01 1.14838e-11 8.85124e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.094861064137285e-01 3.094861063895071e-01 2.42215e-11 5.76746e-11 2 5.633332957093068e-01 5.633332956780959e-01 3.12109e-11 1.99777e-09 * 3 8.773095984666029e-02 8.773095984975395e-02 3.09365e-12 1.17299e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.086478299182080e+00 -1.086478299209947e+00 2.78664e-11 8.44705e-09 * 2 -1.184082191674362e+00 -1.184082191669106e+00 5.25646e-12 5.01003e-09 * 3 1.224919913742863e+00 1.224919913741794e+00 1.06914e-12 4.62757e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.378048041562419e-01 -6.378048041261102e-01 3.01317e-11 2.43420e-10 2 1.260640039979781e+00 1.260640039979042e+00 7.39631e-13 6.13377e-10 3 -6.635269055964524e-01 -6.635269054861236e-01 1.10329e-10 3.35084e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 4.488669134862949e-01 4.488669134719389e-01 1.43561e-11 3.56901e-09 * 2 -2.515489954047642e+00 -2.515489954074285e+00 2.66422e-11 2.71482e-10 3 6.081791718090631e-01 6.081791718237183e-01 1.46552e-11 1.26990e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.172065359859793e-01 -9.172065359853145e-01 6.64802e-13 7.76149e-11 2 9.265111107204539e-01 9.265111106935949e-01 2.68590e-11 1.99459e-10 3 -2.227615638886393e-01 -2.227615638971724e-01 8.53309e-12 7.86457e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.358828516695139e-01 -6.358828516663946e-01 3.11928e-12 1.40039e-10 2 -1.566409062800897e+00 -1.566409062768359e+00 3.25384e-11 7.00769e-10 3 8.653191276305011e-01 8.653191276341630e-01 3.66185e-12 2.28584e-09 * ----------------------------------------------------------------------------------------------------- 30 Al 1 5.012655242994968e-01 5.012655243134180e-01 1.39212e-11 9.09657e-11 2 1.179007987102777e+00 1.179007987058479e+00 4.42977e-11 3.78918e-09 * 3 -3.820602840135036e-01 -3.820602840032409e-01 1.02626e-11 5.18854e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 6.791665300194700e-01 6.791665301195212e-01 1.00051e-10 1.35951e-10 2 -1.363139532306536e+00 -1.363139532474065e+00 1.67530e-10 2.13392e-10 3 7.848462096793265e-01 7.848462097080949e-01 2.87684e-11 5.34251e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 4.394734111837913e-01 4.394734111100145e-01 7.37768e-11 1.71385e-09 * 2 8.779011734973173e-01 8.779011734649681e-01 3.23492e-11 2.80455e-10 3 6.021351159642285e-01 6.021351159396250e-01 2.46035e-11 4.39546e-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 = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 5.09902e-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 = 3.619999885559082 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 6.370962614786858e-02 6.370962613602180e-02 1.18468e-11 3.98948e-11 2 3.173446682726667e-01 3.173446682700784e-01 2.58832e-12 8.65560e-11 3 8.517962565898340e-02 8.517962566910663e-02 1.01232e-11 3.66472e-09 * ----------------------------------------------------------------------------------------------------- 2 Cu 1 9.681575123440328e-01 9.681575123496322e-01 5.59941e-12 2.51207e-09 * 2 9.981267367183803e-02 9.981267372081983e-02 4.89818e-11 2.41550e-09 * 3 -1.202658358618147e-01 -1.202658358650383e-01 3.22362e-12 7.85803e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.156400439781717e+00 1.156400439758665e+00 2.30520e-11 1.76994e-10 2 2.739911200307982e-01 2.739911200567978e-01 2.59996e-11 1.87877e-10 3 -3.370300671040836e-01 -3.370300670982843e-01 5.79925e-12 5.51162e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -6.160964935112573e-01 -6.160964935084711e-01 2.78622e-12 8.02294e-11 2 -8.400142089412401e-01 -8.400142090137289e-01 7.24888e-11 1.14489e-10 3 1.151104941264081e+00 1.151104941270008e+00 5.92726e-12 1.34876e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.965989075279122e+00 -1.965989075238913e+00 4.02083e-11 9.70108e-11 2 -1.491932162659061e+00 -1.491932162647722e+00 1.13389e-11 3.33544e-10 3 8.805566605376246e-02 8.805566605375786e-02 4.59355e-15 1.83221e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.342569365194688e+00 1.342569365185457e+00 9.23128e-12 1.53245e-10 2 2.174338468101021e+00 2.174338468151056e+00 5.00351e-11 1.87958e-10 3 -3.955682192725370e-02 -3.955682188007637e-02 4.71773e-11 3.54819e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 8.772342032880620e-01 8.772342033130985e-01 2.50365e-11 8.20541e-09 * 2 -9.612326527812272e-01 -9.612326527643958e-01 1.68313e-11 1.41238e-10 3 2.765068113511988e-01 2.765068113447156e-01 6.48320e-12 5.23859e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.623031167554825e+00 -1.623031167443547e+00 1.11278e-10 1.49094e-10 2 1.616017555706561e+00 1.616017555693465e+00 1.30969e-11 9.59211e-09 * 3 3.134998423455945e-01 3.134998423296468e-01 1.59477e-11 2.15333e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 3.912238337217472e-01 3.912238337351128e-01 1.33656e-11 2.32216e-10 2 8.577178007621966e-01 8.577178007798973e-01 1.77007e-11 9.36369e-11 3 -2.071053874095100e-01 -2.071053874717025e-01 6.21924e-11 2.50503e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -3.578396182560445e-01 -3.578396182552906e-01 7.53897e-13 7.04679e-11 2 -5.871725154134066e-01 -5.871725154060365e-01 7.37010e-12 2.78344e-10 3 6.366267203081306e-01 6.366267203390669e-01 3.09363e-11 5.69226e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 5.009200108884125e-01 5.009200109074636e-01 1.90511e-11 3.78209e-09 * 2 7.389919563090657e-01 7.389919562322742e-01 7.67915e-11 2.79827e-10 3 -1.249169058131105e+00 -1.249169058115248e+00 1.58566e-11 6.48470e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 6.962441143808180e-01 6.962441143734792e-01 7.33880e-12 6.52519e-10 2 -4.964118006226035e-01 -4.964118006581720e-01 3.55685e-11 5.04725e-10 3 -2.972626143997340e-02 -2.972626138472168e-02 5.52517e-11 2.48164e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.552871389178303e-01 1.552871389148977e-01 2.93263e-12 3.20143e-10 2 -3.804355632171517e-01 -3.804355632223816e-01 5.22993e-12 7.81323e-11 3 7.202072365855856e-01 7.202072365905811e-01 4.99545e-12 1.13356e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -7.794694086017873e-02 -7.794694087524476e-02 1.50660e-11 1.24972e-10 2 2.083587322565478e-01 2.083587322448700e-01 1.16778e-11 9.33273e-10 3 -5.099278166614934e-01 -5.099278166616223e-01 1.28897e-13 9.24516e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 4.616208533631393e-01 4.616208533738588e-01 1.07195e-11 8.01456e-11 2 -1.722507228197357e+00 -1.722507228220890e+00 2.35330e-11 1.88961e-10 3 2.697018701068353e-01 2.697018701108924e-01 4.05703e-12 2.30271e-08 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.507118640927263e+00 -1.507118640903802e+00 2.34606e-11 3.67904e-10 2 6.591918727073647e-01 6.591918727093117e-01 1.94700e-12 1.74116e-11 3 -4.860324121233361e-01 -4.860324121597012e-01 3.63651e-11 1.91737e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -3.942917279528295e-01 -3.942917279624978e-01 9.66827e-12 1.96116e-10 2 5.046951849948474e-01 5.046951850051333e-01 1.02859e-11 7.87456e-11 3 6.126156722650979e-01 6.126156722781527e-01 1.30548e-11 3.62948e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 4.953310039132072e-01 4.953310039588212e-01 4.56141e-11 6.58860e-10 2 -2.965589553586160e+00 -2.965589553658124e+00 7.19642e-11 4.90873e-10 3 -1.356489020006388e+00 -1.356489020067683e+00 6.12947e-11 6.62124e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.290878196739875e-01 3.290878196606167e-01 1.33709e-11 9.07951e-11 2 -3.346711872072348e-01 -3.346711871886042e-01 1.86307e-11 2.57308e-10 3 -3.775676854249591e-01 -3.775676854287098e-01 3.75078e-12 2.60728e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -2.562391032254195e-01 -2.562391032522351e-01 2.68155e-11 1.95700e-10 2 -6.454928767384879e-01 -6.454928767714193e-01 3.29314e-11 5.99398e-10 3 3.377399318057885e-01 3.377399318346345e-01 2.88460e-11 5.88350e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.371466869962156e-02 -1.371466866486498e-02 3.47566e-11 2.44731e-10 2 6.082260706900775e-01 6.082260706875332e-01 2.54430e-12 3.11568e-10 3 1.803772689716663e-01 1.803772689477338e-01 2.39326e-11 1.93706e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 3.467170676378722e-02 3.467170679088492e-02 2.70977e-11 3.23114e-10 2 -1.425768401469212e+00 -1.425768401490192e+00 2.09803e-11 5.68448e-10 3 -1.274705119152085e+00 -1.274705119302570e+00 1.50485e-10 4.81667e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -5.831856292118650e-01 -5.831856291324555e-01 7.94095e-11 5.38141e-11 2 5.288417169507443e-01 5.288417169671111e-01 1.63668e-11 2.05141e-10 3 -5.294713607166597e-01 -5.294713606359009e-01 8.07587e-11 1.64183e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.827934296233641e-01 -1.827934296079737e-01 1.53904e-11 1.26792e-09 2 -3.780679103269940e-01 -3.780679103523881e-01 2.53941e-11 3.63951e-09 * 3 -1.354676428503313e-01 -1.354676428767466e-01 2.64153e-11 2.53695e-09 * ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.149249457051357e+00 -1.149249457006342e+00 4.50144e-11 8.25036e-10 2 1.208216804075699e+00 1.208216804106703e+00 3.10045e-11 5.07490e-09 * 3 -1.072239927904674e+00 -1.072239927851606e+00 5.30680e-11 3.70874e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -7.346690147707532e-01 -7.346690147758203e-01 5.06706e-12 2.95379e-10 2 7.398000664604197e-01 7.398000664694923e-01 9.07252e-12 7.59036e-11 3 2.078195561821055e-01 2.078195562577546e-01 7.56490e-11 3.62329e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 8.571901197422084e-02 8.571901189685781e-02 7.73630e-11 4.99061e-10 2 1.633958959761528e+00 1.633958959703272e+00 5.82561e-11 1.85716e-09 3 2.859570811362283e+00 2.859570811245472e+00 1.16811e-10 6.36282e-09 * ----------------------------------------------------------------------------------------------------- 28 Cu 1 5.368640088159971e-01 5.368640088165549e-01 5.57887e-13 1.36351e-10 2 -5.292905895379169e-01 -5.292905895545773e-01 1.66605e-11 6.54007e-11 3 -6.006404648437875e-01 -6.006404648419841e-01 1.80345e-12 9.39153e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 8.955076550661237e-01 8.955076550759132e-01 9.78950e-12 1.07311e-09 2 -1.305412156035674e+00 -1.305412156087089e+00 5.14144e-11 3.99407e-11 3 -1.100279819919986e+00 -1.100279819938119e+00 1.81328e-11 2.45668e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 1.376619133505879e+00 1.376619133432208e+00 7.36704e-11 7.93845e-11 2 1.774811270692274e-01 1.774811271911115e-01 1.21884e-10 2.72633e-10 3 -7.064700617471461e-01 -7.064700617408618e-01 6.28431e-12 7.14201e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.191565050737131e-01 1.191565050708980e-01 2.81508e-12 6.13541e-11 2 1.229836886714840e+00 1.229836886719401e+00 4.56035e-12 1.53357e-10 3 1.086929137087373e+00 1.086929137149738e+00 6.23648e-11 1.97362e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -1.024158975891332e+00 -1.024158975888288e+00 3.04334e-12 4.11455e-10 2 4.871771421982842e-01 4.871771421904053e-01 7.87886e-12 5.62259e-10 3 1.306209671876102e+00 1.306209671853858e+00 2.22440e-11 7.55018e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 21, direction = 1: |F_model - F_numer| error = ----------------------- = 2.53426e-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 = Fe | a0 = 3.593729019165039 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 3.833061561253098e-01 3.833061561272147e-01 1.90498e-12 1.10528e-10 2 -4.422791980732057e-01 -4.422791980593772e-01 1.38285e-11 1.69553e-10 3 4.940700484002446e-01 4.940700483609072e-01 3.93374e-11 3.77803e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 2.206839749580404e+00 2.206839749589600e+00 9.19531e-12 2.38760e-10 2 1.287131467276634e+00 1.287131467268883e+00 7.75113e-12 1.29080e-10 3 -1.383415610555910e+00 -1.383415610473884e+00 8.20262e-11 2.45583e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.804213946810996e-01 -6.804213947637067e-01 8.26070e-11 8.69021e-10 2 6.442352794151310e-01 6.442352794259082e-01 1.07772e-11 2.14708e-10 3 -5.619889095789081e-01 -5.619889095783028e-01 6.05294e-13 3.93379e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.272209007858147e+00 -1.272209007873759e+00 1.56124e-11 6.21292e-11 2 3.170359585554018e-01 3.170359586150603e-01 5.96585e-11 1.38311e-10 3 2.402574857141317e+00 2.402574857226581e+00 8.52647e-11 7.28999e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 6.041976153893589e-01 6.041976154126197e-01 2.32608e-11 4.11624e-10 2 7.166420889999701e-01 7.166420889971884e-01 2.78166e-12 6.19739e-09 * 3 1.272455966760714e+00 1.272455966815951e+00 5.52371e-11 8.84277e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.443883675986021e+00 -1.443883675997527e+00 1.15066e-11 9.01981e-10 2 1.161187614097725e-01 1.161187613999631e-01 9.80947e-12 5.52087e-10 3 1.288275072090255e+00 1.288275072042438e+00 4.78166e-11 1.50105e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.345609340324546e+00 -1.345609340310695e+00 1.38507e-11 8.11047e-11 2 1.116526279619420e+00 1.116526279618994e+00 4.25660e-13 3.69936e-10 3 -3.665315985936907e-02 -3.665315986167529e-02 2.30622e-12 7.32842e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -3.455431370626793e+00 -3.455431370562718e+00 6.40750e-11 6.37986e-10 2 -6.291530056213375e-02 -6.291530056464591e-02 2.51216e-12 2.96295e-10 3 -1.391012189991739e+00 -1.391012189952993e+00 3.87463e-11 3.34673e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 9.765982842410061e-01 9.765982842351442e-01 5.86198e-12 7.79188e-09 * 2 -5.918914847067358e-02 -5.918914846416189e-02 6.51169e-12 4.37334e-11 3 1.508546885130297e+00 1.508546885128051e+00 2.24576e-12 3.87829e-08 * ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.784454451427688e+00 -1.784454451419281e+00 8.40727e-12 4.74170e-11 2 5.112514696675366e-02 5.112514698874040e-02 2.19867e-11 1.00995e-10 3 7.096500315150122e-01 7.096500314979736e-01 1.70386e-11 2.75489e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.263720827335978e+00 2.263720827335809e+00 1.68754e-13 2.34170e-10 2 -2.517277083313604e+00 -2.517277083319500e+00 5.89617e-12 5.45369e-10 3 -3.046278778950699e+00 -3.046278778916652e+00 3.40474e-11 1.24155e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.551164011552201e+00 -1.551164011584034e+00 3.18334e-11 1.82609e-10 2 -8.757485222576558e-01 -8.757485222640895e-01 6.43374e-12 2.46458e-11 3 -2.244137702067108e+00 -2.244137702040130e+00 2.69775e-11 7.48535e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.127343986285904e+00 1.127343986266372e+00 1.95326e-11 2.87215e-10 2 -1.671956526466797e+00 -1.671956526511021e+00 4.42240e-11 2.60205e-10 3 -9.638279537999822e-02 -9.638279537535530e-02 4.64292e-12 1.01832e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -3.789811747128102e-01 -3.789811746899853e-01 2.28250e-11 1.50828e-10 2 3.354153426528348e+00 3.354153426502485e+00 2.58629e-11 3.63346e-10 3 -3.230851988850682e+00 -3.230851988822487e+00 2.81952e-11 1.08583e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -1.169233441813651e+00 -1.169233441764079e+00 4.95719e-11 2.80846e-09 2 -5.652222529875376e+00 -5.652222529940245e+00 6.48690e-11 3.56964e-10 3 3.302446686836133e+00 3.302446687212981e+00 3.76849e-10 6.82596e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 6.805686753959848e-01 6.805686753728754e-01 2.31094e-11 8.78837e-11 2 -8.313695745653633e-02 -8.313695750977161e-02 5.32353e-11 2.61221e-10 3 1.068791886952721e+00 1.068791886958625e+00 5.90372e-12 4.64140e-12 ----------------------------------------------------------------------------------------------------- 17 Fe 1 1.799022275154991e+00 1.799022275152196e+00 2.79421e-12 5.48257e-11 2 1.674329982299452e+00 1.674329982339855e+00 4.04030e-11 9.83582e-11 3 -1.110301007702835e-01 -1.110301007796384e-01 9.35488e-12 7.69047e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.363956840903544e+00 3.363956840944375e+00 4.08309e-11 2.14641e-09 2 -5.728231378163700e+00 -5.728231378396304e+00 2.32603e-10 3.04070e-09 * 3 -6.594474683601838e+00 -6.594474683484597e+00 1.17241e-10 4.74364e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.358246511552664e+00 -1.358246511598895e+00 4.62317e-11 2.40720e-09 2 9.509926718421875e-01 9.509926718553385e-01 1.31510e-11 1.77302e-10 3 -7.954152017373295e-01 -7.954152017381776e-01 8.48099e-13 2.98276e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -2.544830448779722e+00 -2.544830448725191e+00 5.45315e-11 5.40163e-10 2 -4.236259778390693e+00 -4.236259778424778e+00 3.40847e-11 3.37934e-11 3 2.378946685435054e+00 2.378946685477259e+00 4.22049e-11 5.32996e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.302953512000095e+00 1.302953511962314e+00 3.77807e-11 1.75757e-08 * 2 2.466654050222568e-01 2.466654050046624e-01 1.75945e-11 2.12423e-11 3 -6.835442422633971e-02 -6.835442427755470e-02 5.12150e-11 2.76139e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.696358110020771e+00 6.696358109934668e+00 8.61036e-11 8.07765e-10 2 -3.352996982685784e+00 -3.352996982691812e+00 6.02762e-12 6.58809e-10 3 3.644478941701371e-01 3.644478941204670e-01 4.96701e-11 3.61424e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.312305360026137e-01 -6.312305360247227e-01 2.21090e-11 8.65910e-09 * 2 7.110265601508960e-01 7.110265601376886e-01 1.32074e-11 1.81692e-09 3 -1.411003865123820e+00 -1.411003865143418e+00 1.95977e-11 6.10707e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.102578667953558e+00 -1.102578667991441e+00 3.78833e-11 4.60906e-10 2 1.282349170092261e+00 1.282349169928113e+00 1.64148e-10 6.98699e-10 3 5.901357466298812e-01 5.901357465423401e-01 8.75411e-11 1.63341e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.534245954167446e+00 -2.534245954143732e+00 2.37144e-11 1.36548e-09 2 2.861225316369394e+00 2.861225316359119e+00 1.02753e-11 1.20182e-09 3 -1.798551626332396e+00 -1.798551626321460e+00 1.09357e-11 7.98119e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 2.902757848861299e+00 2.902757848894864e+00 3.35643e-11 2.22667e-10 2 1.368057871532570e+00 1.368057871552080e+00 1.95097e-11 3.13386e-10 3 4.882607162522913e+00 4.882607162591686e+00 6.87734e-11 9.81776e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 2.164916385984544e+00 2.164916386018137e+00 3.35927e-11 2.35452e-09 2 6.047513006345212e+00 6.047513006436874e+00 9.16618e-11 2.35148e-09 3 5.358785661373449e+00 5.358785661442542e+00 6.90923e-11 5.31098e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 8.421230566334437e-01 8.421230566283633e-01 5.08038e-12 1.56275e-10 2 -1.131045995069518e+00 -1.131045995081428e+00 1.19098e-11 2.85918e-10 3 -1.320508965122890e+00 -1.320508965105262e+00 1.76281e-11 3.07214e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.297745198653659e+00 -4.297745198391723e+00 2.61936e-10 1.06068e-09 2 3.046899554432013e+00 3.046899554155710e+00 2.76303e-10 2.06822e-09 3 -1.272583232893789e+00 -1.272583232880289e+00 1.35003e-11 1.94846e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.159279455072937e+00 -1.159279455077072e+00 4.13491e-12 6.26044e-11 2 -5.510830917869501e-02 -5.510830918606856e-02 7.37355e-12 2.47583e-11 3 1.032573982031832e+00 1.032573982034320e+00 2.48868e-12 8.41143e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -8.502333010955234e-01 -8.502333013112516e-01 2.15728e-10 2.42203e-10 2 -2.031152052011096e-01 -2.031152051965025e-01 4.60706e-12 1.84025e-10 3 -7.584487427345779e-01 -7.584487425796267e-01 1.54951e-10 7.03233e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.451146183484477e-01 2.451146182769543e-01 7.14934e-11 9.91150e-10 2 2.794549683078080e-01 2.794549683740141e-01 6.62061e-11 1.57906e-09 3 -5.332165892122807e-01 -5.332165891439110e-01 6.83696e-11 2.03382e-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 = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 7.49256e-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 = Mg | a0 = 4.518424987792969 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -1.655124052620576e-01 -1.655124052589097e-01 3.14795e-12 4.23231e-11 2 -1.559762649043182e-01 -1.559762648972340e-01 7.08417e-12 3.74928e-11 3 -4.462353876474241e-02 -4.462353876110797e-02 3.63444e-12 6.33186e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.766944977287340e-01 -1.766944977226735e-01 6.06054e-12 1.00411e-11 2 6.205470416158902e-01 6.205470416284496e-01 1.25594e-11 6.46205e-12 3 -9.398292536040885e-01 -9.398292536049734e-01 8.84848e-13 1.32091e-10 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -1.969855307164994e-01 -1.969855307105949e-01 5.90450e-12 3.55569e-10 2 -8.817819341507288e-01 -8.817819341515656e-01 8.36775e-13 1.82308e-09 * 3 5.403479253002905e-01 5.403479253214605e-01 2.11700e-11 8.55990e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -4.454657891072033e-01 -4.454657891000793e-01 7.12397e-12 2.53149e-11 2 6.260892920530851e-02 6.260892920616679e-02 8.58272e-13 4.30627e-10 3 2.247995313600272e-01 2.247995313384024e-01 2.16248e-11 1.10725e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 1.630896311255448e-01 1.630896311266674e-01 1.12257e-12 3.29863e-11 2 -3.681980939163071e-01 -3.681980939156966e-01 6.10456e-13 7.52298e-12 3 -2.287049905647071e-01 -2.287049905627560e-01 1.95108e-12 7.66555e-10 * ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.021232747132222e-01 1.021232747192853e-01 6.06312e-12 4.65168e-11 2 2.094072465905019e-01 2.094072465914077e-01 9.05803e-13 1.01144e-09 * 3 1.444630141443408e-04 1.444630148441415e-04 6.99801e-13 3.38229e-12 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.079705505259964e-02 1.079705504955453e-02 3.04511e-12 4.86850e-11 2 2.078425399288369e-02 2.078425399462457e-02 1.74087e-12 2.42881e-11 3 2.185041196189526e-01 2.185041196208052e-01 1.85260e-12 5.54055e-10 * ----------------------------------------------------------------------------------------------------- 8 Mg 1 5.865202170509529e-01 5.865202170538482e-01 2.89524e-12 2.45298e-11 2 3.124089017198056e-01 3.124089017398641e-01 2.00585e-11 3.68204e-11 3 3.253878532475504e-01 3.253878532407286e-01 6.82177e-12 2.51814e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -2.174960258595165e-01 -2.174960258555812e-01 3.93532e-12 1.07974e-10 2 9.631907286027283e-02 9.631907286019573e-02 7.71050e-14 6.04251e-11 3 -2.950108755051445e-01 -2.950108755086406e-01 3.49615e-12 3.91686e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 2.211074758550670e-01 2.211074758554453e-01 3.78336e-13 6.29944e-11 2 1.792611944397417e-01 1.792611944404087e-01 6.66994e-13 1.40522e-11 3 -3.876771626000188e-01 -3.876771626004739e-01 4.55025e-13 2.90173e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -1.571583265784502e-01 -1.571583265984781e-01 2.00278e-11 7.85849e-11 2 -4.307951777655806e-01 -4.307951777730258e-01 7.44521e-12 1.10891e-11 3 2.687657482946847e-01 2.687657482883997e-01 6.28497e-12 4.35151e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -3.266041881842158e-01 -3.266041881777570e-01 6.45878e-12 3.11792e-11 2 4.928761782148484e-02 4.928761782370843e-02 2.22360e-12 3.58537e-10 3 2.623549831288549e-01 2.623549831219994e-01 6.85546e-12 4.61193e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -1.293477672909993e-01 -1.293477672988126e-01 7.81328e-12 5.14045e-11 2 -2.775159678318609e-01 -2.775159678224574e-01 9.40348e-12 4.42252e-11 3 -4.713586937500552e-01 -4.713586937511088e-01 1.05360e-12 1.73773e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.737569281125364e-01 1.737569281009627e-01 1.15737e-11 8.10312e-11 2 1.616900087824214e-01 1.616900087809146e-01 1.50682e-12 5.01735e-11 3 -1.361765726523165e-02 -1.361765726741443e-02 2.18278e-12 6.55269e-10 * ----------------------------------------------------------------------------------------------------- 15 Mg 1 3.306468899619891e-01 3.306468899641744e-01 2.18531e-12 4.81619e-10 2 -1.275470407190816e-01 -1.275470407206882e-01 1.60658e-12 1.95794e-11 3 8.012815197803492e-03 8.012815196670312e-03 1.13318e-12 6.31315e-10 * ----------------------------------------------------------------------------------------------------- 16 Mg 1 3.541428003917373e-01 3.541428003889774e-01 2.75990e-12 1.07503e-10 2 6.219618030234439e-01 6.219618030200058e-01 3.43814e-12 4.30108e-11 3 1.398942663296490e-01 1.398942663388124e-01 9.16336e-12 8.61370e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.421572679729443e-01 -2.421572679694010e-01 3.54336e-12 2.27171e-11 2 -2.020999463966800e-01 -2.020999464211556e-01 2.44756e-11 9.38642e-11 3 -3.056494805511226e-01 -3.056494805402288e-01 1.08938e-11 3.88308e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -4.964679733139055e-01 -4.964679732908234e-01 2.30820e-11 1.05279e-10 2 -1.487416602195072e-01 -1.487416602150947e-01 4.41258e-12 2.92378e-11 3 -6.290083982716074e-01 -6.290083982791975e-01 7.59015e-12 6.27288e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.975476550589537e-01 2.975476550587000e-01 2.53741e-13 1.47012e-11 2 -2.919972041433611e-01 -2.919972041418903e-01 1.47082e-12 1.34430e-11 3 2.473016667410361e-01 2.473016667391545e-01 1.88163e-12 6.36707e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -3.842029687147204e-01 -3.842029687143714e-01 3.48943e-13 1.02990e-10 2 2.381823977366161e-01 2.381823977381343e-01 1.51823e-12 2.43205e-11 3 2.592717116655455e-01 2.592717116667574e-01 1.21192e-12 1.47448e-09 * ----------------------------------------------------------------------------------------------------- 21 Mg 1 4.409118626354984e-01 4.409118626120311e-01 2.34673e-11 2.59538e-11 2 -5.235256431369668e-01 -5.235256431385388e-01 1.57196e-12 5.98748e-11 3 4.614105100257748e-02 4.614105100784093e-02 5.26346e-12 1.28738e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.395962324172271e-01 2.395962324236652e-01 6.43810e-12 1.45311e-11 2 -2.500638385283779e-01 -2.500638385197148e-01 8.66307e-12 7.68408e-10 * 3 -7.114001756940003e-02 -7.114001756922320e-02 1.76831e-13 2.42520e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -2.007331498139224e-01 -2.007331498080793e-01 5.84305e-12 2.20828e-11 2 1.986431469882631e-01 1.986431469876319e-01 6.31273e-13 3.32100e-11 3 -2.114673117994878e-01 -2.114673117934131e-01 6.07470e-12 1.40511e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 5.889300053556257e-01 5.889300053539553e-01 1.67033e-12 5.62669e-11 2 -9.215396120198851e-01 -9.215396120184810e-01 1.40410e-12 5.92637e-10 * 3 9.927162590782678e-01 9.927162590851688e-01 6.90104e-12 1.90856e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -5.722239397553525e-01 -5.722239397455099e-01 9.84257e-12 6.57943e-11 2 -3.305991276844830e-01 -3.305991276904083e-01 5.92532e-12 1.03999e-11 3 -2.591599492621935e-01 -2.591599492668472e-01 4.65367e-12 1.76062e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 7.140686450422369e-02 7.140686453325905e-02 2.90354e-11 3.03510e-11 2 7.430604872900018e-01 7.430604872897535e-01 2.48357e-13 5.32537e-11 3 -1.577633983519876e-02 -1.577633986915754e-02 3.39588e-11 2.35504e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -7.176932036576440e-01 -7.176932036583821e-01 7.38076e-13 5.46511e-10 2 5.141484699397262e-01 5.141484699135913e-01 2.61349e-11 2.00453e-10 3 9.793328334275184e-01 9.793328334377940e-01 1.02756e-11 3.77973e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 3.150190766789058e-02 3.150190766919366e-02 1.30308e-12 5.06589e-11 2 3.255645637593430e-02 3.255645637030323e-02 5.63107e-12 7.39665e-12 3 4.880142216393894e-02 4.880142216300013e-02 9.38812e-13 1.53439e-10 ----------------------------------------------------------------------------------------------------- 29 Mg 1 5.094853167251346e-01 5.094853167213584e-01 3.77620e-12 1.72905e-10 2 3.903082223197079e-01 3.903082223337991e-01 1.40913e-11 2.56939e-10 3 -9.637567187366464e-01 -9.637567187193995e-01 1.72469e-11 3.11178e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 1.109708967785920e-01 1.109708967817199e-01 3.12785e-12 1.36770e-11 2 9.197861368465926e-02 9.197861369135468e-02 6.69542e-12 5.13271e-11 3 -1.381369872068580e-01 -1.381369872149657e-01 8.10768e-12 7.76626e-10 * ----------------------------------------------------------------------------------------------------- 31 Mg 1 2.387228391890907e-01 2.387228392118076e-01 2.27169e-11 5.42565e-11 2 -4.923378396245387e-02 -4.923378395933800e-02 3.11587e-12 1.77139e-10 3 1.348960211068840e-01 1.348960211147240e-01 7.84001e-12 3.44653e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -4.251481863972081e-02 -4.251481862139821e-02 1.83226e-11 1.03412e-09 * 2 4.164614309929286e-01 4.164614309937932e-01 8.64531e-13 8.34315e-11 3 2.782447046087781e-01 2.782447046086197e-01 1.58373e-13 5.39249e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 4.84415e-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 = Si | a0 = 4.149619102478027 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 1.186521202522079e+00 1.186521202539957e+00 1.78777e-11 1.15003e-10 2 1.592175731059123e+00 1.592175731063269e+00 4.14624e-12 1.84261e-11 3 1.599220838729155e+00 1.599220838735326e+00 6.17084e-12 2.16960e-11 ----------------------------------------------------------------------------------------------------- 2 Si 1 1.112520222104114e+00 1.112520222133090e+00 2.89764e-11 3.10718e-11 2 -2.863639046676254e+00 -2.863639046691725e+00 1.54703e-11 3.11156e-09 * 3 -1.056664323024041e+00 -1.056664323022986e+00 1.05582e-12 1.57071e-10 ----------------------------------------------------------------------------------------------------- 3 Si 1 1.189442450008540e+00 1.189442450014639e+00 6.09912e-12 2.91939e-10 2 -5.028596056576663e-01 -5.028596056268830e-01 3.07833e-11 1.13995e-10 3 3.621285320860224e-01 3.621285320888959e-01 2.87353e-12 7.98209e-11 ----------------------------------------------------------------------------------------------------- 4 Si 1 -1.485502317972651e+00 -1.485502317975835e+00 3.18345e-12 3.04012e-10 2 2.076322884587459e+00 2.076322884539401e+00 4.80584e-11 5.85637e-10 3 -2.291706860501189e+00 -2.291706860545451e+00 4.42624e-11 7.49800e-11 ----------------------------------------------------------------------------------------------------- 5 Si 1 -1.376545929686794e+00 -1.376545929689765e+00 2.97029e-12 4.60227e-11 2 2.890402231196826e+00 2.890402231196453e+00 3.73923e-13 2.47331e-11 3 1.784799368748834e+00 1.784799368739505e+00 9.32876e-12 2.50427e-10 ----------------------------------------------------------------------------------------------------- 6 Si 1 -1.540897946551504e+00 -1.540897946561048e+00 9.54437e-12 5.06253e-11 2 -4.768934890728878e-01 -4.768934890905787e-01 1.76909e-11 2.07251e-10 3 9.879452567347334e-01 9.879452567183101e-01 1.64233e-11 1.69885e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 2.881377448140420e+00 2.881377448095582e+00 4.48375e-11 7.65683e-09 * 2 -2.304952618684248e+00 -2.304952618640081e+00 4.41678e-11 1.60534e-10 3 -9.950728043273595e-01 -9.950728043492905e-01 2.19310e-11 5.90964e-10 ----------------------------------------------------------------------------------------------------- 8 Si 1 3.038389415170760e-01 3.038389415201895e-01 3.11356e-12 1.20703e-10 2 8.676430590448964e-01 8.676430590417011e-01 3.19522e-12 1.07159e-10 3 -1.678577629144114e+00 -1.678577629129732e+00 1.43821e-11 7.39957e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 2.411045653583824e+00 2.411045653594198e+00 1.03739e-11 2.30918e-11 2 1.281199696068369e+00 1.281199696071924e+00 3.55538e-12 1.61932e-09 * 3 3.881339856876381e+00 3.881339856890771e+00 1.43898e-11 9.74230e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 -3.111181873006837e-01 -3.111181872815444e-01 1.91394e-11 2.77868e-10 2 -1.850893735638913e+00 -1.850893735575797e+00 6.31157e-11 3.14632e-10 3 4.517752089364100e-01 4.517752089346536e-01 1.75643e-12 1.36261e-10 ----------------------------------------------------------------------------------------------------- 11 Si 1 -5.210475543769660e+00 -5.210475543797682e+00 2.80220e-11 1.62542e-10 2 3.577492503330855e+00 3.577492503396189e+00 6.53335e-11 3.38899e-10 3 7.536421914522061e-01 7.536421914284023e-01 2.38038e-11 5.61662e-11 ----------------------------------------------------------------------------------------------------- 12 Si 1 8.226586136004873e-01 8.226586135975177e-01 2.96962e-12 4.97634e-11 2 -1.536114197791415e+00 -1.536114197783575e+00 7.83995e-12 1.64804e-10 3 -1.544207786550733e+00 -1.544207786541398e+00 9.33476e-12 1.87774e-09 * ----------------------------------------------------------------------------------------------------- 13 Si 1 2.084780254607645e+00 2.084780254550369e+00 5.72764e-11 1.32395e-10 2 1.796292902938346e+00 1.796292902899011e+00 3.93354e-11 2.22795e-10 3 -2.801411835114481e+00 -2.801411835116361e+00 1.88027e-12 7.54135e-11 ----------------------------------------------------------------------------------------------------- 14 Si 1 -2.877283415693610e+00 -2.877283415845523e+00 1.51914e-10 2.15459e-10 2 -9.895314708419822e-01 -9.895314708547088e-01 1.27266e-11 1.64677e-10 3 1.537409730045600e+00 1.537409730079703e+00 3.41023e-11 1.79070e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 1.634151188288451e+00 1.634151188277262e+00 1.11890e-11 1.90527e-09 * 2 -2.906987619121013e+00 -2.906987619143866e+00 2.28533e-11 1.83524e-09 * 3 2.101406795781927e+00 2.101406795806589e+00 2.46612e-11 2.54579e-10 ----------------------------------------------------------------------------------------------------- 16 Si 1 -3.509790584716658e+00 -3.509790584535246e+00 1.81412e-10 4.51316e-10 2 1.848655597324635e+00 1.848655597322875e+00 1.75948e-12 4.98872e-11 3 -3.673392460911722e+00 -3.673392460935065e+00 2.33435e-11 1.37586e-10 ----------------------------------------------------------------------------------------------------- 17 Si 1 6.754128826658885e-01 6.754128826910376e-01 2.51491e-11 4.25390e-11 2 -3.252923656976042e-01 -3.252923656622870e-01 3.53172e-11 1.09781e-09 3 -2.636772845105669e+00 -2.636772845125851e+00 2.01821e-11 3.72541e-10 ----------------------------------------------------------------------------------------------------- 18 Si 1 2.685654827858908e-01 2.685654827816498e-01 4.24100e-12 1.08858e-09 2 -4.514004189356457e+00 -4.514004189317570e+00 3.88862e-11 1.07168e-10 3 3.720014810599614e-01 3.720014810301506e-01 2.98109e-11 2.64331e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 -8.919153101264310e-01 -8.919153101686623e-01 4.22313e-11 1.53093e-10 2 3.500070597967663e+00 3.500070597951908e+00 1.57558e-11 1.23025e-10 3 1.479707517641548e-01 1.479707517667322e-01 2.57741e-12 1.12992e-09 ----------------------------------------------------------------------------------------------------- 20 Si 1 3.460259036952428e+00 3.460259036956227e+00 3.79874e-12 3.18507e-10 2 -1.040918467286061e+00 -1.040918467265339e+00 2.07219e-11 1.21314e-10 3 -6.585374156907550e-02 -6.585374155867842e-02 1.03971e-11 8.69653e-11 ----------------------------------------------------------------------------------------------------- 21 Si 1 -6.055438520475744e-01 -6.055438520170485e-01 3.05259e-11 3.38766e-10 2 1.514449050989235e+00 1.514449051000329e+00 1.10947e-11 3.37957e-09 * 3 1.893930346818726e+00 1.893930346784320e+00 3.44067e-11 3.75591e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 -1.615998030384550e+00 -1.615998030411525e+00 2.69753e-11 8.80675e-10 2 7.437932229589523e-01 7.437932229857671e-01 2.68148e-11 9.86180e-11 3 1.123247296463063e+00 1.123247296474935e+00 1.18721e-11 1.25919e-10 ----------------------------------------------------------------------------------------------------- 23 Si 1 -1.083820044169841e+00 -1.083820044184371e+00 1.45306e-11 1.75521e-10 2 1.236764509955957e+00 1.236764509960091e+00 4.13447e-12 1.29469e-10 3 -1.502491123690933e+00 -1.502491123700808e+00 9.87499e-12 3.04805e-10 ----------------------------------------------------------------------------------------------------- 24 Si 1 2.024291001801943e+00 2.024291001780683e+00 2.12594e-11 8.97611e-11 2 -2.569863940011652e+00 -2.569863940015578e+00 3.92575e-12 1.45635e-10 3 1.929697310417624e+00 1.929697310402805e+00 1.48193e-11 1.56751e-10 ----------------------------------------------------------------------------------------------------- 25 Si 1 1.861202886308322e+00 1.861202886318165e+00 9.84279e-12 1.04650e-10 2 1.455294413384564e+00 1.455294413362987e+00 2.15767e-11 1.81143e-10 3 1.861893025036409e+00 1.861893025024303e+00 1.21063e-11 2.04684e-10 ----------------------------------------------------------------------------------------------------- 26 Si 1 -1.116831552176497e+00 -1.116831552217041e+00 4.05438e-11 5.54756e-11 2 -2.431560933943565e+00 -2.431560933928390e+00 1.51754e-11 1.31748e-09 * 3 1.955464211109396e+00 1.955464211082268e+00 2.71285e-11 2.72586e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 -3.863249389199147e+00 -3.863249389190765e+00 8.38218e-12 3.37304e-09 * 2 3.803995869078508e+00 3.803995869077985e+00 5.23581e-13 3.68877e-10 3 9.360534530297138e-01 9.360534530469552e-01 1.72414e-11 3.00900e-10 ----------------------------------------------------------------------------------------------------- 28 Si 1 1.477802573533809e+00 1.477802573541575e+00 7.76579e-12 3.10629e-11 2 -1.423154031544157e+00 -1.423154031534657e+00 9.49973e-12 1.28799e-10 3 -1.487238713442904e+00 -1.487238713460934e+00 1.80300e-11 2.43041e-10 ----------------------------------------------------------------------------------------------------- 29 Si 1 2.721930225879605e-01 2.721930225883974e-01 4.36984e-13 2.43652e-10 2 2.212560376845151e+00 2.212560376796265e+00 4.88853e-11 8.95505e-10 3 -3.790921594587815e+00 -3.790921594604097e+00 1.62821e-11 1.10052e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 2.372615369929705e+00 2.372615369908500e+00 2.12048e-11 3.06901e-10 2 -1.703108813544689e+00 -1.703108813523275e+00 2.14138e-11 1.06589e-09 3 2.994862120920187e+00 2.994862120890697e+00 2.94897e-11 5.85243e-10 ----------------------------------------------------------------------------------------------------- 31 Si 1 1.745726173729232e-01 1.745726173796258e-01 6.70261e-12 2.59063e-09 * 2 -8.092551941623841e-01 -8.092551941449381e-01 1.74460e-11 9.26911e-10 3 -1.087235858923328e+00 -1.087235858910736e+00 1.25924e-11 1.76859e-09 * ----------------------------------------------------------------------------------------------------- 32 Si 1 -7.242787445159045e-01 -7.242787445126271e-01 3.27738e-12 1.17996e-10 2 -2.148082927699591e+00 -2.148082927682088e+00 1.75029e-11 6.04280e-10 3 -2.063240199117141e+00 -2.063240199095169e+00 2.19718e-11 2.00898e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 1.57881e-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. MIXED STRUCTURE -- Species = Al Cu Fe Mg Si | a0 = 4.043326480611723 | (Configuration in file "config-AlCuFeMgSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.693700014557834e+00 2.693700014558233e+00 3.98792e-13 3.29159e-12 2 1.439073882742700e+00 1.439073882753263e+00 1.05631e-11 8.98419e-11 3 -9.064941660069943e-02 -9.064941660366231e-02 2.96288e-12 5.72978e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.077984394458242e+00 -1.077984394460887e+00 2.64566e-12 1.76365e-10 2 -2.216663805448623e+00 -2.216663805478225e+00 2.96012e-11 2.02661e-10 3 -1.127588358435857e+00 -1.127588358431315e+00 4.54192e-12 1.45473e-10 ----------------------------------------------------------------------------------------------------- 3 Si 1 1.335853613498887e-01 1.335853613345319e-01 1.53568e-11 4.76375e-11 2 9.766646455556866e-01 9.766646455555166e-01 1.69975e-13 4.59814e-10 3 1.823595937160330e-02 1.823595936860495e-02 2.99835e-12 4.90007e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.591506269158792e+00 -1.591506269152031e+00 6.76126e-12 8.14822e-11 2 1.494736885471172e+00 1.494736885472944e+00 1.77147e-12 6.84379e-11 3 1.946626577375939e+00 1.946626577367085e+00 8.85403e-12 1.12687e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 -6.310268997561830e-01 -6.310268997665487e-01 1.03657e-11 9.73088e-12 2 -1.477244849965131e+00 -1.477244849962312e+00 2.81930e-12 1.80419e-10 3 -9.021320439454283e-01 -9.021320439457039e-01 2.75557e-13 2.10255e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.503365215477694e+00 1.503365215478997e+00 1.30340e-12 2.03763e-10 2 9.246632614550158e-02 9.246632615820848e-02 1.27069e-11 1.87312e-10 3 -1.653912138006474e+00 -1.653912138046495e+00 4.00207e-11 1.99193e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 2.087718966530004e+00 2.087718966519611e+00 1.03930e-11 4.09770e-11 2 -3.440221476903457e+00 -3.440221476837956e+00 6.55009e-11 2.02916e-10 3 -1.188089111615489e+00 -1.188089111631904e+00 1.64155e-11 9.36859e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -4.996276723153345e+00 -4.996276723165064e+00 1.17186e-11 2.15620e-10 2 1.958907902789540e+00 1.958907902797719e+00 8.17835e-12 3.07389e-09 * 3 2.554056166882038e+00 2.554056166846872e+00 3.51656e-11 5.93150e-10 ----------------------------------------------------------------------------------------------------- 9 Si 1 9.725973925866735e-01 9.725973925900632e-01 3.38962e-12 6.34560e-11 2 -7.979702990379121e-01 -7.979702990377269e-01 1.85185e-13 1.94899e-11 3 1.672804195836404e+00 1.672804195837188e+00 7.83373e-13 5.21161e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 2.750996505864559e+00 2.750996505868383e+00 3.82405e-12 1.47835e-10 2 -1.156567355720138e+00 -1.156567355725941e+00 5.80380e-12 3.75799e-11 3 -1.605806225526550e+00 -1.605806225513592e+00 1.29579e-11 4.97279e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -3.985479220588491e+00 -3.985479220590889e+00 2.39853e-12 1.45746e-10 2 -1.466633466120354e+00 -1.466633466111491e+00 8.86247e-12 3.87329e-10 3 -8.098049404283028e-01 -8.098049404311771e-01 2.87437e-12 4.20011e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 -2.067260578790246e-01 -2.067260578918624e-01 1.28378e-11 2.69840e-09 * 2 -2.320302872622094e-01 -2.320302872683435e-01 6.13418e-12 4.82703e-11 3 8.412807192330940e-01 8.412807192247248e-01 8.36919e-12 1.24245e-10 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -3.590109962564587e+00 -3.590109962501980e+00 6.26073e-11 7.76180e-10 2 1.855330161125907e+00 1.855330161149066e+00 2.31593e-11 1.05065e-10 3 -2.051814213704134e+00 -2.051814213703962e+00 1.72307e-13 7.86668e-09 * ----------------------------------------------------------------------------------------------------- 14 Al 1 2.462847818253839e-01 2.462847818238652e-01 1.51876e-12 1.30657e-10 2 2.151704743858694e-01 2.151704744247599e-01 3.88906e-11 1.06182e-10 3 3.353114524809679e-01 3.353114524803209e-01 6.46982e-13 4.86366e-11 ----------------------------------------------------------------------------------------------------- 15 Si 1 1.317246193540425e+00 1.317246193545724e+00 5.29887e-12 2.61655e-11 2 1.036079823340645e+00 1.036079823320577e+00 2.00673e-11 1.89028e-10 3 2.201526996538842e+00 2.201526996553667e+00 1.48250e-11 6.24109e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.728905148630155e+00 1.728905148629244e+00 9.10827e-13 1.21350e-09 2 1.168374119910841e+00 1.168374119902213e+00 8.62777e-12 1.64383e-10 3 3.683448886804853e+00 3.683448886842562e+00 3.77089e-11 6.31619e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.332648767482060e+00 -2.332648767443333e+00 3.87268e-11 1.27001e-10 2 -2.502929118707173e+00 -2.502929118698943e+00 8.22986e-12 8.47651e-11 3 -1.869110432611792e+00 -1.869110432666496e+00 5.47034e-11 1.53294e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 2.401504752918123e+00 2.401504752914234e+00 3.88845e-12 1.51811e-10 2 7.867171063829275e-01 7.867171063995927e-01 1.66652e-11 2.31075e-09 * 3 -4.083739852117257e+00 -4.083739852119312e+00 2.05524e-12 3.60822e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.051030796890646e+00 1.051030796893708e+00 3.06200e-12 1.68323e-10 2 1.822978888015046e+00 1.822978888006701e+00 8.34488e-12 6.26323e-11 3 3.781686248664558e-01 3.781686248512847e-01 1.51711e-11 1.28198e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 2.537108591246563e+00 2.537108591242144e+00 4.41869e-12 1.22186e-10 2 2.325083828991175e+00 2.325083829009183e+00 1.80083e-11 9.87319e-10 3 6.878686121586953e-01 6.878686121689142e-01 1.02188e-11 4.43587e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.107229499449172e+00 -2.107229499410178e+00 3.89937e-11 1.82137e-10 2 -3.741455398537681e+00 -3.741455398474042e+00 6.36393e-11 1.81409e-09 * 3 1.544840100379855e+00 1.544840100365325e+00 1.45297e-11 7.75839e-11 ----------------------------------------------------------------------------------------------------- 22 Si 1 1.589504187120284e+00 1.589504187113590e+00 6.69331e-12 1.24744e-10 2 2.839006608522762e+00 2.839006608566514e+00 4.37521e-11 1.08218e-09 3 4.460044805859694e+00 4.460044805850288e+00 9.40581e-12 4.24350e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 4.911900753556348e-01 4.911900753421374e-01 1.34974e-11 7.14151e-11 2 1.649585742366104e+00 1.649585742368215e+00 2.11053e-12 2.79361e-09 * 3 -6.475064961370797e-01 -6.475064961425318e-01 5.45208e-12 7.74498e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 2.110546142660159e-01 2.110546142346895e-01 3.13264e-11 3.01157e-09 * 2 1.659012490258628e-01 1.659012490109912e-01 1.48716e-11 2.67590e-10 3 -5.168353772936320e-01 -5.168353772890982e-01 4.53382e-12 8.00293e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 1.416055637458444e+00 1.416055637440505e+00 1.79388e-11 1.41585e-10 2 1.411137650498118e-01 1.411137650394915e-01 1.03202e-11 1.13791e-09 3 4.836116207538815e-01 4.836116207520214e-01 1.86012e-12 1.51574e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -3.329870302607694e-01 -3.329870302662456e-01 5.47618e-12 3.05425e-09 * 2 -1.139007239408559e+00 -1.139007239357291e+00 5.12685e-11 3.62973e-10 3 5.722644403783798e-01 5.722644404271934e-01 4.88136e-11 2.78232e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -1.794180169644098e+00 -1.794180169661499e+00 1.74016e-11 1.17811e-10 2 -5.181305848240267e-01 -5.181305848507483e-01 2.67215e-11 3.56208e-11 3 9.479331404344399e-02 9.479331401621900e-02 2.72250e-11 1.53106e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 1.086395732218267e-01 1.086395732352100e-01 1.33833e-11 6.41812e-11 2 1.465935529497131e-01 1.465935529518514e-01 2.13829e-12 1.98563e-11 3 -3.472186743854612e-01 -3.472186743823328e-01 3.12833e-12 4.20686e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 9.327782211925344e-01 9.327782211543751e-01 3.81593e-11 9.81890e-11 2 2.053712116543168e+00 2.053712116544208e+00 1.04050e-12 4.73292e-10 3 -1.711333217634258e+00 -1.711333217644532e+00 1.02738e-11 2.16842e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -7.992216092452686e-01 -7.992216092055467e-01 3.97219e-11 1.07861e-10 2 -1.120282812714523e+00 -1.120282812709903e+00 4.61942e-12 3.54518e-10 3 -1.481409805945963e-01 -1.481409805889751e-01 5.62123e-12 3.15106e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -1.181855353239346e+00 -1.181855353140504e+00 9.88423e-11 7.21158e-10 2 -1.049743194721832e+00 -1.049743194734430e+00 1.25986e-11 4.87099e-10 3 -1.452167241815238e+00 -1.452167241824150e+00 8.91198e-12 4.12907e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 4.539659268466911e-01 4.539659268795634e-01 3.28723e-11 2.93501e-10 2 -1.308617189942814e+00 -1.308617189973384e+00 3.05698e-11 2.69448e-10 3 -1.269033752111894e+00 -1.269033752123911e+00 1.20168e-11 2.56558e-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 = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 2.87204e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.09902e-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 5.09902e-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.