!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 4.04999923706 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -2.016907475020054e-01 -2.016907475171496e-01 1.51442e-11 9.33600e-11 2 -2.130917971060604e-01 -2.130917971063692e-01 3.08836e-13 2.37598e-11 3 -3.950507505689077e-01 -3.950507505746320e-01 5.72425e-12 2.70019e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.153788838052193e-01 -2.153788837957014e-01 9.51794e-12 1.42190e-10 2 1.108358301654414e+00 1.108358301656104e+00 1.69043e-12 4.12497e-11 3 -5.317885279725301e-01 -5.317885279787716e-01 6.24156e-12 1.40701e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 3.597939273745276e-01 3.597939273865725e-01 1.20449e-11 1.27872e-10 2 -6.687310653418623e-01 -6.687310653279136e-01 1.39487e-11 1.30619e-11 3 6.733861528681345e-01 6.733861529042038e-01 3.60693e-11 7.89252e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 1.419630577225789e-02 1.419630578083736e-02 8.57948e-12 1.70913e-10 2 6.719236328397664e-01 6.719236328387703e-01 9.96092e-13 1.85714e-10 3 2.445873828791733e-01 2.445873828794845e-01 3.11196e-13 1.71560e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 6.666999004085254e-02 6.666999004127452e-02 4.21982e-13 1.93339e-10 2 -7.524855189336558e-01 -7.524855189268161e-01 6.83964e-12 1.60614e-10 3 -7.624473883366430e-03 -7.624473910689495e-03 2.73231e-11 1.29866e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 5.341609576733293e-01 5.341609577016905e-01 2.83612e-11 1.95701e-09 * 2 5.835199078583604e-01 5.835199078643132e-01 5.95279e-12 1.17981e-10 3 -3.515056851624099e-01 -3.515056851566432e-01 5.76672e-12 1.39156e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 4.386722798700692e-01 4.386722798838378e-01 1.37686e-11 8.96159e-11 2 -1.668146880092634e+00 -1.668146880080096e+00 1.25380e-11 8.18738e-11 3 -1.586178565284522e+00 -1.586178565318715e+00 3.41931e-11 1.55775e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.380124084682005e+00 -1.380124084684081e+00 2.07590e-12 8.36814e-10 2 -5.898843701421069e-01 -5.898843701533201e-01 1.12131e-11 7.39174e-11 3 -8.931489153639824e-02 -8.931489154104202e-02 4.64379e-12 2.40740e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -9.300364203911353e-01 -9.300364203965454e-01 5.41012e-12 3.90706e-10 2 -1.176040705900930e+00 -1.176040705891787e+00 9.14335e-12 1.26685e-10 3 -9.678308117358848e-01 -9.678308117692127e-01 3.33279e-11 1.06087e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 1.717194584488975e-01 1.717194584262739e-01 2.26237e-11 1.78814e-10 2 1.236282816080554e+00 1.236282816080332e+00 2.21823e-13 2.54618e-09 * 3 -1.053481143867340e+00 -1.053481143803136e+00 6.42042e-11 9.79260e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 2.124409471299317e-01 2.124409471560504e-01 2.61187e-11 3.79937e-10 2 -1.362465301856045e+00 -1.362465301865854e+00 9.80838e-12 8.30394e-11 3 3.304440122440080e-01 3.304440122923237e-01 4.83157e-11 3.04670e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -4.722299331630824e-01 -4.722299331595332e-01 3.54922e-12 3.10064e-10 2 1.081441080679103e+00 1.081441080667767e+00 1.13358e-11 7.87622e-10 3 2.123021526304396e-01 2.123021526681621e-01 3.77225e-11 6.78738e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.467830623107535e+00 -1.467830623167155e+00 5.96199e-11 9.22100e-11 2 -1.836830922928445e+00 -1.836830922880050e+00 4.83951e-11 2.67401e-10 3 -2.813343734400007e+00 -2.813343734409816e+00 9.80904e-12 1.61416e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 7.509047782078435e-01 7.509047781990452e-01 8.79830e-12 1.45896e-10 2 1.079384214291582e+00 1.079384214290412e+00 1.16951e-12 1.97130e-10 3 -5.101437536805882e-01 -5.101437536844891e-01 3.90088e-12 1.79192e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.968110894299466e+00 2.968110894345020e+00 4.55538e-11 1.95608e-10 2 -9.102511325747772e-01 -9.102511325852723e-01 1.04952e-11 2.09664e-09 * 3 1.085406108208598e+00 1.085406108234577e+00 2.59790e-11 1.87036e-09 * ----------------------------------------------------------------------------------------------------- 16 Al 1 3.235217642624030e-01 3.235217642884566e-01 2.60535e-11 2.53953e-09 * 2 2.552841866868095e+00 2.552841866869970e+00 1.87539e-12 4.16835e-11 3 1.051228632040174e+00 1.051228632029841e+00 1.03326e-11 6.01743e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -2.729810156534146e-01 -2.729810156355937e-01 1.78209e-11 1.77079e-10 2 -7.200105585226944e-01 -7.200105585176353e-01 5.05906e-12 5.67409e-11 3 -8.399038752002785e-01 -8.399038751984185e-01 1.86007e-12 1.09724e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.765672930876528e-03 2.765672893032554e-03 3.78440e-11 4.96973e-10 2 8.305625755418939e-01 8.305625755402035e-01 1.69043e-12 5.77485e-10 3 1.017453450307687e-01 1.017453451314507e-01 1.00682e-10 3.22571e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 7.019659379156795e-01 7.019659379140463e-01 1.63325e-12 2.22717e-09 * 2 -5.957795255475938e-01 -5.957795255277325e-01 1.98613e-11 4.22860e-10 3 4.818574504127532e-03 4.818574499308297e-03 4.81924e-12 1.73044e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -2.287530266918998e-01 -2.287530266969676e-01 5.06772e-12 8.86480e-11 2 1.474042373881905e+00 1.474042373881574e+00 3.31513e-13 2.38172e-10 3 4.655381454073492e-01 4.655381453635389e-01 4.38102e-11 6.20439e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.347513079287500e+00 -1.347513079262248e+00 2.52525e-11 1.57486e-09 * 2 -4.206270004137402e-01 -4.206270003717359e-01 4.20043e-11 2.98921e-10 3 2.928142137687946e-01 2.928142137971657e-01 2.83711e-11 2.35874e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 7.998421989030894e-01 7.998421989490880e-01 4.59986e-11 1.83273e-10 2 1.994392130878666e+00 1.994392130857502e+00 2.11635e-11 2.14364e-10 3 1.533365902186928e+00 1.533365902153444e+00 3.34837e-11 1.18692e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 7.088670704554480e-02 7.088670706311540e-02 1.75706e-11 1.67632e-10 2 1.233230126059675e-01 1.233230125885042e-01 1.74634e-11 3.32231e-11 3 2.457478463497081e-01 2.457478463567296e-01 7.02144e-12 2.74121e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.094861064137772e-01 3.094861064143909e-01 6.13676e-13 2.83386e-10 2 5.633332957093530e-01 5.633332957204723e-01 1.11193e-11 5.79598e-10 3 8.773095984666757e-02 8.773095983796370e-02 8.70387e-12 2.34842e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.086478299182098e+00 -1.086478299215392e+00 3.32936e-11 7.86919e-11 2 -1.184082191674390e+00 -1.184082191713535e+00 3.91449e-11 3.91901e-10 3 1.224919913742794e+00 1.224919913744190e+00 1.39533e-12 6.98566e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.378048041561735e-01 -6.378048042085629e-01 5.23894e-11 3.28409e-10 2 1.260640039979786e+00 1.260640040002013e+00 2.22271e-11 7.45795e-11 3 -6.635269055963974e-01 -6.635269055770365e-01 1.93608e-11 8.05583e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 4.488669134863598e-01 4.488669134866756e-01 3.15803e-13 1.81928e-10 2 -2.515489954047645e+00 -2.515489954052822e+00 5.17675e-12 2.32549e-10 3 6.081791718090719e-01 6.081791718228111e-01 1.37392e-11 9.04191e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.172065359860128e-01 -9.172065359717633e-01 1.42495e-11 6.18571e-11 2 9.265111107204967e-01 9.265111107205267e-01 2.99760e-14 6.46472e-11 3 -2.227615638886162e-01 -2.227615638626824e-01 2.59337e-11 3.42343e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.358828516694746e-01 -6.358828516674732e-01 2.00140e-12 1.68543e-10 2 -1.566409062800826e+00 -1.566409062820006e+00 1.91793e-11 3.93606e-10 3 8.653191276305205e-01 8.653191277247912e-01 9.42707e-11 1.13374e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 5.012655242994349e-01 5.012655242699721e-01 2.94629e-11 1.02804e-10 2 1.179007987102719e+00 1.179007987142602e+00 3.98825e-11 1.56446e-10 3 -3.820602840135258e-01 -3.820602840071789e-01 6.34692e-12 2.11324e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 6.791665300194707e-01 6.791665299286859e-01 9.07848e-11 3.39765e-10 2 -1.363139532306559e+00 -1.363139532284479e+00 2.20799e-11 2.28146e-09 * 3 7.848462096793323e-01 7.848462096463844e-01 3.29479e-11 7.64468e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 4.394734111837428e-01 4.394734111432998e-01 4.04430e-11 5.57057e-10 2 8.779011734973042e-01 8.779011735331297e-01 3.58255e-11 1.86233e-10 3 6.021351159641831e-01 6.021351160194329e-01 5.52498e-11 3.93510e-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 dicontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 1.36835e-08 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 = 3.61999988556 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 6.370962614784066e-02 6.370962613720683e-02 1.06338e-11 5.18608e-11 2 3.173446682726396e-01 3.173446682730166e-01 3.76976e-13 4.73004e-11 3 8.517962565896242e-02 8.517962567875377e-02 1.97913e-11 1.38873e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 9.681575123440579e-01 9.681575123503815e-01 6.32361e-12 2.24230e-10 2 9.981267367186776e-02 9.981267368148466e-02 9.61690e-12 6.66292e-11 3 -1.202658358618468e-01 -1.202658358573810e-01 4.46580e-12 5.80347e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.156400439781725e+00 1.156400439770210e+00 1.15155e-11 3.33815e-11 2 2.739911200307705e-01 2.739911200394992e-01 8.72874e-12 1.57606e-10 3 -3.370300671040386e-01 -3.370300671048787e-01 8.40050e-13 1.94353e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -6.160964935113018e-01 -6.160964934996516e-01 1.16502e-11 1.29445e-10 2 -8.400142089412396e-01 -8.400142089121141e-01 2.91255e-11 9.65162e-11 3 1.151104941264101e+00 1.151104941241027e+00 2.30742e-11 3.03513e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.965989075279130e+00 -1.965989075288710e+00 9.58011e-12 8.92699e-10 2 -1.491932162659090e+00 -1.491932162639692e+00 1.93980e-11 3.15819e-10 3 8.805566605373757e-02 8.805566602124185e-02 3.24957e-11 1.40930e-09 * ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.342569365194706e+00 1.342569365196619e+00 1.91269e-12 1.01938e-10 2 2.174338468101042e+00 2.174338468109967e+00 8.92575e-12 2.44849e-10 3 -3.955682192728435e-02 -3.955682192434696e-02 2.93739e-12 6.22772e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 8.772342032880687e-01 8.772342033075853e-01 1.95166e-11 5.22824e-11 2 -9.612326527812346e-01 -9.612326527560615e-01 2.51731e-11 1.26099e-10 3 2.765068113512214e-01 2.765068113435012e-01 7.72021e-12 6.27021e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.623031167554827e+00 -1.623031167696386e+00 1.41559e-10 2.07873e-10 2 1.616017555706571e+00 1.616017555697259e+00 9.31233e-12 7.07412e-11 3 3.134998423456308e-01 3.134998423906309e-01 4.50001e-11 2.63535e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 3.912238337217429e-01 3.912238337199599e-01 1.78302e-12 1.12830e-10 2 8.577178007622137e-01 8.577178007572562e-01 4.95748e-12 2.13620e-09 * 3 -2.071053874095215e-01 -2.071053873820969e-01 2.74246e-11 3.23155e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -3.578396182560479e-01 -3.578396182646203e-01 8.57237e-12 2.00186e-09 * 2 -5.871725154134015e-01 -5.871725154137224e-01 3.20854e-13 5.17444e-11 3 6.366267203081294e-01 6.366267202997300e-01 8.39939e-12 1.86702e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 5.009200108884482e-01 5.009200108840196e-01 4.42857e-12 1.30557e-11 2 7.389919563090782e-01 7.389919563397993e-01 3.07211e-11 2.44035e-10 3 -1.249169058131125e+00 -1.249169058147744e+00 1.66189e-11 1.54216e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 6.962441143808092e-01 6.962441143832726e-01 2.46336e-12 2.68013e-10 2 -4.964118006226051e-01 -4.964118006464821e-01 2.38770e-11 8.20499e-11 3 -2.972626143998274e-02 -2.972626148859444e-02 4.86117e-11 4.18015e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.552871389178293e-01 1.552871389171325e-01 6.96748e-13 3.74168e-10 2 -3.804355632171565e-01 -3.804355632226903e-01 5.53380e-12 1.17482e-10 3 7.202072365855801e-01 7.202072365785510e-01 7.02904e-12 1.38691e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -7.794694086017240e-02 -7.794694085373813e-02 6.43427e-12 1.03863e-10 2 2.083587322565265e-01 2.083587322551533e-01 1.37329e-12 2.49355e-11 3 -5.099278166614777e-01 -5.099278166795395e-01 1.80618e-11 3.17396e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 4.616208533631376e-01 4.616208533530174e-01 1.01202e-11 2.89641e-11 2 -1.722507228197333e+00 -1.722507228211993e+00 1.46603e-11 5.21678e-11 3 2.697018701068103e-01 2.697018701396380e-01 3.28277e-11 7.42671e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.507118640927277e+00 -1.507118640927172e+00 1.05693e-13 5.85418e-10 2 6.591918727073631e-01 6.591918727088582e-01 1.49503e-12 2.28854e-11 3 -4.860324121233361e-01 -4.860324121349545e-01 1.16184e-11 4.37381e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -3.942917279528311e-01 -3.942917279771268e-01 2.42957e-11 8.24526e-11 2 5.046951849948247e-01 5.046951849800261e-01 1.47986e-11 2.26436e-10 3 6.126156722650569e-01 6.126156722680433e-01 2.98639e-12 1.07890e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 4.953310039132047e-01 4.953310038905318e-01 2.26729e-11 3.66946e-10 2 -2.965589553586147e+00 -2.965589553593990e+00 7.84262e-12 2.15523e-10 3 -1.356489020006373e+00 -1.356489020062682e+00 5.63096e-11 1.95610e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.290878196740311e-01 3.290878196473431e-01 2.66880e-11 2.66134e-10 2 -3.346711872072664e-01 -3.346711872073609e-01 9.45355e-14 3.28472e-10 3 -3.775676854249278e-01 -3.775676853663593e-01 5.85685e-11 1.97899e-09 * ----------------------------------------------------------------------------------------------------- 20 Cu 1 -2.562391032254410e-01 -2.562391032341010e-01 8.65996e-12 1.28956e-10 2 -6.454928767384015e-01 -6.454928767371662e-01 1.23535e-12 3.89981e-10 3 3.377399318057683e-01 3.377399318345017e-01 2.87334e-11 8.95820e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.371466869962527e-02 -1.371466864889789e-02 5.07274e-11 1.40526e-10 2 6.082260706900748e-01 6.082260707503021e-01 6.02273e-11 2.65262e-10 3 1.803772689716624e-01 1.803772689602267e-01 1.14357e-11 3.28901e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 3.467170676380730e-02 3.467170670862088e-02 5.51864e-11 1.95792e-10 2 -1.425768401469271e+00 -1.425768401458813e+00 1.04576e-11 1.01136e-10 3 -1.274705119152161e+00 -1.274705119233698e+00 8.15366e-11 2.40957e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -5.831856292118602e-01 -5.831856292253266e-01 1.34663e-11 1.25727e-10 2 5.288417169507423e-01 5.288417169514268e-01 6.84452e-13 5.59012e-11 3 -5.294713607166540e-01 -5.294713607341301e-01 1.74761e-11 1.19928e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.827934296233859e-01 -1.827934296274244e-01 4.03846e-12 1.63612e-10 2 -3.780679103270193e-01 -3.780679102807135e-01 4.63058e-11 2.46300e-10 3 -1.354676428503031e-01 -1.354676428386236e-01 1.16796e-11 3.08073e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.149249457051353e+00 -1.149249457012388e+00 3.89651e-11 2.30526e-09 * 2 1.208216804075647e+00 1.208216804014265e+00 6.13820e-11 5.38591e-10 3 -1.072239927904609e+00 -1.072239927865573e+00 3.90361e-11 8.11931e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -7.346690147707540e-01 -7.346690147547968e-01 1.59571e-11 6.86475e-10 2 7.398000664604490e-01 7.398000664341139e-01 2.63352e-11 1.01153e-09 3 2.078195561821027e-01 2.078195561253241e-01 5.67786e-11 4.12054e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 8.571901197417865e-02 8.571901204120595e-02 6.70273e-11 1.76053e-10 2 1.633958959761518e+00 1.633958959794022e+00 3.25042e-11 1.66718e-10 3 2.859570811362259e+00 2.859570811377145e+00 1.48854e-11 2.85781e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 5.368640088160002e-01 5.368640088188169e-01 2.81675e-12 1.97931e-11 2 -5.292905895379181e-01 -5.292905895402629e-01 2.34479e-12 8.87310e-11 3 -6.006404648437855e-01 -6.006404648464037e-01 2.61813e-12 8.22096e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 8.955076550661107e-01 8.955076550884451e-01 2.23344e-11 5.28623e-10 2 -1.305412156035674e+00 -1.305412156095532e+00 5.98586e-11 1.14802e-09 * 3 -1.100279819920009e+00 -1.100279819878025e+00 4.19844e-11 5.02383e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 1.376619133505910e+00 1.376619133485895e+00 2.00149e-11 1.16217e-10 2 1.774811270692383e-01 1.774811270952511e-01 2.60128e-11 6.32717e-10 3 -7.064700617471472e-01 -7.064700617558464e-01 8.69915e-12 4.07223e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.191565050737438e-01 1.191565050771880e-01 3.44416e-12 6.00326e-10 2 1.229836886714896e+00 1.229836886707118e+00 7.77844e-12 5.70857e-11 3 1.086929137087441e+00 1.086929137121204e+00 3.37632e-11 2.86730e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -1.024158975891346e+00 -1.024158975858497e+00 3.28497e-11 2.63572e-10 2 4.871771421982931e-01 4.871771421391046e-01 5.91885e-11 1.22304e-09 * 3 1.306209671876120e+00 1.306209671927137e+00 5.10165e-11 2.06862e-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 dicontinuities. Maximum error obtained for particle = 21, direction = 1: |F_model - F_numer| error = ----------------------- = 3.69877e-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 = 3.59372901917 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 3.833061561252769e-01 3.833061561080833e-01 1.71936e-11 3.88399e-10 2 -4.422791980732312e-01 -4.422791980693884e-01 3.84276e-12 1.81746e-11 3 4.940700484002277e-01 4.940700484073294e-01 7.10171e-12 1.35860e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 2.206839749580453e+00 2.206839749579586e+00 8.67306e-13 3.75231e-10 2 1.287131467276671e+00 1.287131467290180e+00 1.35087e-11 6.09330e-11 3 -1.383415610555937e+00 -1.383415610578860e+00 2.29234e-11 3.61398e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.804213946810581e-01 -6.804213947511869e-01 7.01288e-11 1.00942e-10 2 6.442352794150691e-01 6.442352794473409e-01 3.22719e-11 1.23894e-09 3 -5.619889095788969e-01 -5.619889095840798e-01 5.18285e-12 3.84747e-09 * ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.272209007858194e+00 -1.272209007853246e+00 4.94849e-12 5.77123e-11 2 3.170359585554722e-01 3.170359585067765e-01 4.86957e-11 2.23066e-10 3 2.402574857141360e+00 2.402574857115952e+00 2.54086e-11 1.41817e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 6.041976153893688e-01 6.041976154114443e-01 2.20756e-11 9.45694e-11 2 7.166420889999694e-01 7.166420890023940e-01 2.42462e-12 6.90703e-12 3 1.272455966760708e+00 1.272455966823858e+00 6.31499e-11 3.83891e-09 * ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.443883675986020e+00 -1.443883675987723e+00 1.70330e-12 9.66935e-11 2 1.161187614097753e-01 1.161187613932720e-01 1.65033e-11 1.95060e-10 3 1.288275072090256e+00 1.288275072117965e+00 2.77083e-11 4.99414e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.345609340324550e+00 -1.345609340302426e+00 2.21239e-11 3.24043e-11 2 1.116526279619423e+00 1.116526279634295e+00 1.48723e-11 1.65326e-10 3 -3.665315985936821e-02 -3.665315984473100e-02 1.46372e-11 1.37970e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -3.455431370626834e+00 -3.455431370655208e+00 2.83737e-11 2.76054e-09 2 -6.291530056211707e-02 -6.291530065228410e-02 9.01670e-11 2.81851e-10 3 -1.391012189991782e+00 -1.391012189997405e+00 5.62239e-12 2.10334e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 9.765982842410101e-01 9.765982842277716e-01 1.32385e-11 6.86700e-11 2 -5.918914847067582e-02 -5.918914848580588e-02 1.51301e-11 1.09026e-10 3 1.508546885130298e+00 1.508546885123893e+00 6.40510e-12 3.81219e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.784454451427704e+00 -1.784454451421225e+00 6.47904e-12 6.19227e-11 2 5.112514696677547e-02 5.112514696324427e-02 3.53120e-12 2.12862e-11 3 7.096500315150227e-01 7.096500314886007e-01 2.64220e-11 6.13725e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.263720827335968e+00 2.263720827321611e+00 1.43570e-11 2.46145e-10 2 -2.517277083313761e+00 -2.517277083244752e+00 6.90084e-11 4.95886e-10 3 -3.046278778950843e+00 -3.046278778973808e+00 2.29647e-11 2.94085e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.551164011552186e+00 -1.551164011510739e+00 4.14468e-11 1.58229e-09 2 -8.757485222576445e-01 -8.757485222430221e-01 1.46224e-11 9.07656e-11 3 -2.244137702067068e+00 -2.244137702036054e+00 3.10143e-11 2.46273e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.127343986285933e+00 1.127343986205221e+00 8.07114e-11 5.87914e-10 2 -1.671956526466853e+00 -1.671956526448740e+00 1.81133e-11 3.56090e-10 3 -9.638279538001640e-02 -9.638279531021786e-02 6.97985e-11 1.08852e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -3.789811747127928e-01 -3.789811747241832e-01 1.13904e-11 6.35856e-11 2 3.354153426528328e+00 3.354153426516985e+00 1.13434e-11 1.16245e-10 3 -3.230851988850716e+00 -3.230851988886481e+00 3.57647e-11 3.99039e-09 * ----------------------------------------------------------------------------------------------------- 15 Fe 1 -1.169233441813654e+00 -1.169233441823531e+00 9.87743e-12 1.33671e-09 2 -5.652222529875427e+00 -5.652222529877957e+00 2.52953e-12 1.67288e-11 3 3.302446686836056e+00 3.302446686809588e+00 2.64682e-11 1.70366e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 6.805686753959445e-01 6.805686753891118e-01 6.83265e-12 1.12473e-10 2 -8.313695745648057e-02 -8.313695742872845e-02 2.77521e-11 1.33245e-10 3 1.068791886952756e+00 1.068791886954213e+00 1.45639e-12 8.64667e-09 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 1.799022275154993e+00 1.799022275178149e+00 2.31561e-11 4.99905e-10 2 1.674329982299450e+00 1.674329982283749e+00 1.57012e-11 2.96090e-10 3 -1.110301007702923e-01 -1.110301007644179e-01 5.87438e-12 4.11411e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.363956840903594e+00 3.363956840458411e+00 4.45183e-10 1.47078e-09 2 -5.728231378163702e+00 -5.728231378102396e+00 6.13065e-11 8.88478e-10 3 -6.594474683601875e+00 -6.594474683627987e+00 2.61116e-11 3.03110e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.358246511552678e+00 -1.358246511003538e+00 5.49140e-10 1.31610e-09 2 9.509926718421821e-01 9.509926718045204e-01 3.76617e-11 3.23208e-10 3 -7.954152017372967e-01 -7.954152016846531e-01 5.26437e-11 2.68418e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -2.544830448779691e+00 -2.544830448770933e+00 8.75877e-12 6.48739e-11 2 -4.236259778390677e+00 -4.236259778419346e+00 2.86695e-11 2.58709e-10 3 2.378946685435153e+00 2.378946685451119e+00 1.59655e-11 8.75526e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.302953512000101e+00 1.302953511994870e+00 5.23137e-12 4.63929e-10 2 2.466654050222401e-01 2.466654050202457e-01 1.99443e-12 1.97717e-10 3 -6.835442422636860e-02 -6.835442426925346e-02 4.28849e-11 2.62907e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.696358110020995e+00 6.696358110081095e+00 6.01004e-11 1.66689e-10 2 -3.352996982685925e+00 -3.352996982655455e+00 3.04694e-11 1.97852e-10 3 3.644478941701226e-01 3.644478942237909e-01 5.36682e-11 1.17643e-08 * ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.312305360025787e-01 -6.312305360059592e-01 3.38052e-12 1.91123e-10 2 7.110265601508630e-01 7.110265601487404e-01 2.12252e-12 4.04948e-11 3 -1.411003865123819e+00 -1.411003865118746e+00 5.07328e-12 1.87378e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.102578667953614e+00 -1.102578667918013e+00 3.56006e-11 1.18901e-09 2 1.282349170092285e+00 1.282349170079269e+00 1.30156e-11 1.85818e-09 3 5.901357466299149e-01 5.901357467058360e-01 7.59212e-11 1.55260e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.534245954167474e+00 -2.534245954198859e+00 3.13851e-11 2.56661e-10 2 2.861225316369439e+00 2.861225316357521e+00 1.19180e-11 2.66818e-11 3 -1.798551626332441e+00 -1.798551626366283e+00 3.38420e-11 1.65632e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 2.902757848861296e+00 2.902757848909366e+00 4.80700e-11 5.27605e-10 2 1.368057871532703e+00 1.368057871430564e+00 1.02139e-10 3.57684e-10 3 4.882607162522989e+00 4.882607162506950e+00 1.60387e-11 4.83666e-09 * ----------------------------------------------------------------------------------------------------- 27 Fe 1 2.164916385984476e+00 2.164916386027653e+00 4.31770e-11 2.29032e-10 2 6.047513006345146e+00 6.047513006415188e+00 7.00418e-11 1.05491e-09 3 5.358785661373460e+00 5.358785661368315e+00 5.14522e-12 6.71426e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 8.421230566334461e-01 8.421230566140013e-01 1.94448e-11 1.09639e-10 2 -1.131045995069520e+00 -1.131045995118139e+00 4.86191e-11 1.34710e-10 3 -1.320508965122897e+00 -1.320508965115766e+00 7.13030e-12 2.89708e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.297745198653854e+00 -4.297745198679785e+00 2.59313e-11 4.45096e-10 2 3.046899554432138e+00 3.046899554103803e+00 3.28336e-10 1.20087e-09 3 -1.272583232893785e+00 -1.272583232858277e+00 3.55083e-11 1.10159e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.159279455072920e+00 -1.159279455034637e+00 3.82834e-11 1.90645e-11 2 -5.510830917863976e-02 -5.510830917952052e-02 8.80761e-13 6.75823e-11 3 1.032573982031901e+00 1.032573982013830e+00 1.80709e-11 2.75278e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -8.502333010954877e-01 -8.502333010957063e-01 2.18603e-13 3.68546e-10 2 -2.031152052011217e-01 -2.031152052676698e-01 6.65481e-11 4.91936e-10 3 -7.584487427345642e-01 -7.584487427388296e-01 4.26537e-12 9.09302e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.451146183484342e-01 2.451146184212945e-01 7.28603e-11 7.70359e-10 2 2.794549683078456e-01 2.794549682969005e-01 1.09451e-11 1.54528e-10 3 -5.332165892122573e-01 -5.332165891615771e-01 5.06802e-11 4.60942e-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 dicontinuities. Maximum error obtained for particle = 8, direction = 2: |F_model - F_numer| error = ----------------------- = 1.43315e-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 = Mg | a0 = 4.51842498779 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -1.655124052620678e-01 -1.655124052626018e-01 5.33990e-13 2.75918e-11 2 -1.559762649043235e-01 -1.559762649023833e-01 1.94017e-12 5.12511e-11 3 -4.462353876474828e-02 -4.462353876514962e-02 4.01339e-13 1.33631e-10 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.766944977287253e-01 -1.766944977282577e-01 4.67626e-13 5.22176e-11 2 6.205470416158971e-01 6.205470416145954e-01 1.30174e-12 1.62005e-11 3 -9.398292536040899e-01 -9.398292536013458e-01 2.74403e-12 4.63525e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -1.969855307164879e-01 -1.969855307189446e-01 2.45673e-12 3.10201e-11 2 -8.817819341507278e-01 -8.817819341507094e-01 1.84297e-14 1.74751e-11 3 5.403479253003016e-01 5.403479252986607e-01 1.64091e-12 6.15574e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -4.454657891072042e-01 -4.454657890950448e-01 1.21594e-11 4.16027e-11 2 6.260892920531645e-02 6.260892919995434e-02 5.36211e-12 3.15389e-11 3 2.247995313600298e-01 2.247995313598090e-01 2.20740e-13 7.11835e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 1.630896311255414e-01 1.630896311318857e-01 6.34431e-12 3.48773e-11 2 -3.681980939163065e-01 -3.681980939133562e-01 2.95025e-12 1.23220e-11 3 -2.287049905647080e-01 -2.287049905673894e-01 2.68136e-12 1.55811e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.021232747132235e-01 1.021232747140865e-01 8.62962e-13 3.18736e-11 2 2.094072465905028e-01 2.094072465869062e-01 3.59662e-12 2.82046e-11 3 1.444630141409692e-04 1.444630179783952e-04 3.83743e-12 2.74048e-12 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.079705505260192e-02 1.079705503404835e-02 1.85536e-11 4.06433e-11 2 2.078425399287983e-02 2.078425399176534e-02 1.11449e-12 4.08004e-11 3 2.185041196189547e-01 2.185041196189932e-01 3.85247e-14 1.74144e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 5.865202170509473e-01 5.865202170497109e-01 1.23634e-12 6.45287e-11 2 3.124089017198073e-01 3.124089017205130e-01 7.05658e-13 1.67594e-11 3 3.253878532475586e-01 3.253878532438497e-01 3.70898e-12 1.40857e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -2.174960258595253e-01 -2.174960258555616e-01 3.96369e-12 8.91369e-11 2 9.631907286026133e-02 9.631907285966192e-02 5.99409e-13 3.16631e-11 3 -2.950108755051470e-01 -2.950108755043595e-01 7.87481e-13 7.22875e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 2.211074758550707e-01 2.211074758481062e-01 6.96454e-12 9.07832e-12 2 1.792611944397403e-01 1.792611944386182e-01 1.12216e-12 6.47298e-11 3 -3.876771626000158e-01 -3.876771625957998e-01 4.21602e-12 1.59902e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -1.571583265784384e-01 -1.571583265791909e-01 7.52481e-13 1.41665e-10 2 -4.307951777655742e-01 -4.307951777728616e-01 7.28745e-12 2.87999e-11 3 2.687657482947031e-01 2.687657482989618e-01 4.25870e-12 3.71114e-12 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -3.266041881842168e-01 -3.266041881893026e-01 5.08582e-12 4.93035e-11 2 4.928761782148659e-02 4.928761782070092e-02 7.85670e-13 4.24250e-12 3 2.623549831288618e-01 2.623549831113536e-01 1.75082e-11 7.09249e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -1.293477672910079e-01 -1.293477672890873e-01 1.92057e-12 2.01841e-11 2 -2.775159678318680e-01 -2.775159678360125e-01 4.14452e-12 4.57611e-11 3 -4.713586937500573e-01 -4.713586937451729e-01 4.88437e-12 2.68003e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.737569281125445e-01 1.737569281099249e-01 2.61957e-12 2.48957e-11 2 1.616900087824293e-01 1.616900087803168e-01 2.11248e-12 8.63502e-11 3 -1.361765726523563e-02 -1.361765726545164e-02 2.16008e-13 3.82979e-12 ----------------------------------------------------------------------------------------------------- 15 Mg 1 3.306468899619832e-01 3.306468899653845e-01 3.40139e-12 4.44432e-11 2 -1.275470407190858e-01 -1.275470407264411e-01 7.35523e-12 5.45556e-11 3 8.012815197819923e-03 8.012815204230219e-03 6.41030e-12 2.99693e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 3.541428003917242e-01 3.541428003778284e-01 1.38959e-11 1.07925e-10 2 6.219618030234387e-01 6.219618030235478e-01 1.09024e-13 9.87999e-12 3 1.398942663296634e-01 1.398942663258091e-01 3.85433e-12 4.29267e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.421572679729531e-01 -2.421572679762230e-01 3.26988e-12 8.35658e-11 2 -2.020999463966902e-01 -2.020999464036021e-01 6.91192e-12 3.05996e-11 3 -3.056494805511425e-01 -3.056494805476141e-01 3.52834e-12 2.41362e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -4.964679733139064e-01 -4.964679733068006e-01 7.10576e-12 8.69706e-11 2 -1.487416602195016e-01 -1.487416602210745e-01 1.57294e-12 2.77571e-11 3 -6.290083982716240e-01 -6.290083982901468e-01 1.85227e-11 2.54818e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.975476550589656e-01 2.975476550558226e-01 3.14304e-12 8.56325e-11 2 -2.919972041433723e-01 -2.919972041393793e-01 3.99297e-12 2.99454e-11 3 2.473016667410459e-01 2.473016667473937e-01 6.34778e-12 1.03147e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -3.842029687147285e-01 -3.842029687053902e-01 9.33836e-12 8.65147e-11 2 2.381823977366323e-01 2.381823977506370e-01 1.40048e-11 1.64193e-10 3 2.592717116655585e-01 2.592717116665519e-01 9.93372e-13 2.74389e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 4.409118626354974e-01 4.409118626502801e-01 1.47827e-11 2.38763e-10 2 -5.235256431369721e-01 -5.235256431319928e-01 4.97935e-12 5.89246e-11 3 4.614105100257433e-02 4.614105100492168e-02 2.34734e-12 1.63071e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.395962324172224e-01 2.395962324155325e-01 1.68990e-12 4.14488e-11 2 -2.500638385283687e-01 -2.500638385292590e-01 8.90232e-13 4.24318e-11 3 -7.114001756940407e-02 -7.114001756789405e-02 1.51001e-12 7.23144e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -2.007331498139220e-01 -2.007331498159130e-01 1.99099e-12 7.26958e-11 2 1.986431469882630e-01 1.986431469860859e-01 2.17709e-12 5.49003e-12 3 -2.114673117994875e-01 -2.114673118021224e-01 2.63486e-12 8.52297e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 5.889300053556236e-01 5.889300053529245e-01 2.69906e-12 4.94927e-11 2 -9.215396120199175e-01 -9.215396120028123e-01 1.71052e-11 5.07064e-11 3 9.927162590783035e-01 9.927162590543687e-01 2.39349e-11 5.91786e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -5.722239397553525e-01 -5.722239397526589e-01 2.69351e-12 6.18836e-11 2 -3.305991276844845e-01 -3.305991276826152e-01 1.86934e-12 2.41898e-11 3 -2.591599492622056e-01 -2.591599492574326e-01 4.77302e-12 2.81258e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 7.140686450422429e-02 7.140686450802532e-02 3.80103e-12 8.89881e-11 2 7.430604872900032e-01 7.430604872957863e-01 5.78315e-12 3.77620e-12 3 -1.577633983522505e-02 -1.577633982263704e-02 1.25880e-11 9.32068e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -7.176932036576755e-01 -7.176932036547338e-01 2.94176e-12 1.59973e-11 2 5.141484699397170e-01 5.141484699507889e-01 1.10719e-11 1.29420e-10 3 9.793328334275372e-01 9.793328334226048e-01 4.93239e-12 1.53473e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 3.150190766788608e-02 3.150190767286994e-02 4.98385e-12 1.19606e-10 2 3.255645637594099e-02 3.255645637400798e-02 1.93301e-12 1.57680e-11 3 4.880142216394602e-02 4.880142216829408e-02 4.34806e-12 1.91369e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 5.094853167251676e-01 5.094853167366835e-01 1.15159e-11 3.06433e-11 2 3.903082223197206e-01 3.903082223056497e-01 1.40709e-11 1.00407e-10 3 -9.637567187367315e-01 -9.637567187363582e-01 3.73368e-13 4.96831e-10 * ----------------------------------------------------------------------------------------------------- 30 Mg 1 1.109708967785925e-01 1.109708967775981e-01 9.94385e-13 3.68541e-12 2 9.197861368465877e-02 9.197861368908450e-02 4.42572e-12 6.77334e-10 * 3 -1.381369872068587e-01 -1.381369871988477e-01 8.01101e-12 2.07697e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 2.387228391891044e-01 2.387228391687499e-01 2.03546e-11 2.20146e-10 2 -4.923378396245008e-02 -4.923378396960409e-02 7.15401e-12 7.68944e-11 3 1.348960211068908e-01 1.348960211005864e-01 6.30432e-12 3.35736e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -4.251481863970913e-02 -4.251481864719511e-02 7.48598e-12 9.74454e-11 2 4.164614309929472e-01 4.164614309924952e-01 4.52083e-13 1.79981e-10 3 2.782447046087909e-01 2.782447045905104e-01 1.82805e-11 1.15732e-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 dicontinuities. Maximum error obtained for particle = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 2.65634e-08 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 = 4.14961910248 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 1.186521202522042e+00 1.186521202539747e+00 1.77045e-11 1.02360e-10 2 1.592175731059178e+00 1.592175731066051e+00 6.87295e-12 6.12654e-11 3 1.599220838729146e+00 1.599220838739693e+00 1.05476e-11 1.68964e-10 ----------------------------------------------------------------------------------------------------- 2 Si 1 1.112520222104036e+00 1.112520222107761e+00 3.72546e-12 3.28926e-11 2 -2.863639046676052e+00 -2.863639046657614e+00 1.84377e-11 1.28758e-10 3 -1.056664323023959e+00 -1.056664323005031e+00 1.89286e-11 1.51463e-10 ----------------------------------------------------------------------------------------------------- 3 Si 1 1.189442450008584e+00 1.189442450013644e+00 5.06017e-12 8.81248e-11 2 -5.028596056577848e-01 -5.028596056477695e-01 1.00152e-11 1.00773e-10 3 3.621285320860635e-01 3.621285320943715e-01 8.30797e-12 6.04671e-11 ----------------------------------------------------------------------------------------------------- 4 Si 1 -1.485502317972614e+00 -1.485502317999454e+00 2.68403e-11 4.30636e-10 2 2.076322884587410e+00 2.076322884558798e+00 2.86118e-11 3.62900e-10 3 -2.291706860501102e+00 -2.291706860526382e+00 2.52802e-11 9.61995e-11 ----------------------------------------------------------------------------------------------------- 5 Si 1 -1.376545929686847e+00 -1.376545929693847e+00 6.99973e-12 4.26694e-10 2 2.890402231196800e+00 2.890402231168837e+00 2.79625e-11 3.15495e-10 3 1.784799368748711e+00 1.784799368748420e+00 2.90656e-13 1.10052e-10 ----------------------------------------------------------------------------------------------------- 6 Si 1 -1.540897946551489e+00 -1.540897946553043e+00 1.55365e-12 7.84306e-11 2 -4.768934890729333e-01 -4.768934890529271e-01 2.00062e-11 9.76693e-11 3 9.879452567347048e-01 9.879452567463416e-01 1.16368e-11 2.61599e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 2.881377448140416e+00 2.881377448138290e+00 2.12541e-12 3.39063e-10 2 -2.304952618684212e+00 -2.304952618715271e+00 3.10587e-11 1.66940e-10 3 -9.950728043272484e-01 -9.950728042834862e-01 4.37622e-11 1.02845e-10 ----------------------------------------------------------------------------------------------------- 8 Si 1 3.038389415168623e-01 3.038389415451047e-01 2.82424e-11 4.05198e-10 2 8.676430590451473e-01 8.676430590738282e-01 2.86809e-11 1.73350e-10 3 -1.678577629143944e+00 -1.678577629145076e+00 1.13176e-12 9.60443e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 2.411045653583897e+00 2.411045653589132e+00 5.23537e-12 4.10370e-11 2 1.281199696068358e+00 1.281199696072512e+00 4.15423e-12 7.82683e-11 3 3.881339856876310e+00 3.881339856901442e+00 2.51328e-11 4.29007e-10 ----------------------------------------------------------------------------------------------------- 10 Si 1 -3.111181873007255e-01 -3.111181873272140e-01 2.64885e-11 6.89266e-11 2 -1.850893735638908e+00 -1.850893735646716e+00 7.80753e-12 5.69757e-10 3 4.517752089364294e-01 4.517752089172565e-01 1.91729e-11 9.88090e-11 ----------------------------------------------------------------------------------------------------- 11 Si 1 -5.210475543769427e+00 -5.210475543766986e+00 2.44160e-12 1.29908e-10 2 3.577492503330515e+00 3.577492503318603e+00 1.19122e-11 3.38061e-10 3 7.536421914519420e-01 7.536421914301017e-01 2.18403e-11 1.29646e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 8.226586136006173e-01 8.226586135807178e-01 1.98995e-11 2.23074e-10 2 -1.536114197791507e+00 -1.536114197766486e+00 2.50209e-11 2.45813e-10 3 -1.544207786550662e+00 -1.544207786538067e+00 1.25953e-11 4.03339e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 2.084780254607356e+00 2.084780254683140e+00 7.57838e-11 1.15974e-10 2 1.796292902938271e+00 1.796292902881008e+00 5.72637e-11 2.66680e-10 3 -2.801411835114063e+00 -2.801411835115544e+00 1.48148e-12 1.53591e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -2.877283415693787e+00 -2.877283415668183e+00 2.56040e-11 1.55917e-10 2 -9.895314708419891e-01 -9.895314708273268e-01 1.46623e-11 4.00115e-11 3 1.537409730045630e+00 1.537409730050320e+00 4.68936e-12 2.25830e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 1.634151188288518e+00 1.634151188273874e+00 1.46438e-11 1.87074e-10 2 -2.906987619121158e+00 -2.906987619151069e+00 2.99112e-11 3.29263e-10 3 2.101406795781758e+00 2.101406795778203e+00 3.55493e-12 2.50516e-10 ----------------------------------------------------------------------------------------------------- 16 Si 1 -3.509790584716003e+00 -3.509790584715838e+00 1.65645e-13 3.02184e-10 2 1.848655597324659e+00 1.848655597320628e+00 4.03011e-12 6.78901e-11 3 -3.673392460911730e+00 -3.673392460869164e+00 4.25664e-11 1.94902e-10 ----------------------------------------------------------------------------------------------------- 17 Si 1 6.754128826657697e-01 6.754128826739715e-01 8.20177e-12 2.07643e-10 2 -3.252923656976954e-01 -3.252923656758520e-01 2.18434e-11 2.25823e-10 3 -2.636772845105807e+00 -2.636772845089269e+00 1.65379e-11 4.20993e-10 ----------------------------------------------------------------------------------------------------- 18 Si 1 2.685654827858500e-01 2.685654827957050e-01 9.85495e-12 6.64474e-11 2 -4.514004189356149e+00 -4.514004189288922e+00 6.72271e-11 8.11902e-11 3 3.720014810596145e-01 3.720014810572291e-01 2.38543e-12 9.71232e-11 ----------------------------------------------------------------------------------------------------- 19 Si 1 -8.919153101263386e-01 -8.919153101290136e-01 2.67497e-12 1.65185e-10 2 3.500070597967606e+00 3.500070597946752e+00 2.08540e-11 1.45100e-10 3 1.479707517642168e-01 1.479707517566431e-01 7.57364e-12 8.25345e-11 ----------------------------------------------------------------------------------------------------- 20 Si 1 3.460259036952387e+00 3.460259036939040e+00 1.33462e-11 2.10165e-11 2 -1.040918467285949e+00 -1.040918467302454e+00 1.65055e-11 6.40059e-11 3 -6.585374156901616e-02 -6.585374156644808e-02 2.56808e-12 1.57956e-10 ----------------------------------------------------------------------------------------------------- 21 Si 1 -6.055438520474453e-01 -6.055438520430140e-01 4.43134e-12 6.37946e-11 2 1.514449050989075e+00 1.514449051024518e+00 3.54432e-11 2.43575e-10 3 1.893930346818697e+00 1.893930346793535e+00 2.51628e-11 2.03008e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 -1.615998030384350e+00 -1.615998030386888e+00 2.53797e-12 4.24692e-10 2 7.437932229588149e-01 7.437932229630190e-01 4.20408e-12 8.37915e-11 3 1.123247296463162e+00 1.123247296462163e+00 9.99423e-13 9.54463e-11 ----------------------------------------------------------------------------------------------------- 23 Si 1 -1.083820044169868e+00 -1.083820044169526e+00 3.41727e-13 1.07735e-10 2 1.236764509955955e+00 1.236764509952889e+00 3.06577e-12 1.17212e-10 3 -1.502491123690941e+00 -1.502491123705526e+00 1.45854e-11 3.44591e-11 ----------------------------------------------------------------------------------------------------- 24 Si 1 2.024291001802204e+00 2.024291001808160e+00 5.95568e-12 5.14429e-10 2 -2.569863940011672e+00 -2.569863940041388e+00 2.97162e-11 8.11671e-11 3 1.929697310417705e+00 1.929697310412803e+00 4.90208e-12 3.35706e-10 ----------------------------------------------------------------------------------------------------- 25 Si 1 1.861202886308322e+00 1.861202886276502e+00 3.18199e-11 2.82490e-10 2 1.455294413384585e+00 1.455294413388929e+00 4.34319e-12 4.51678e-10 3 1.861893025036254e+00 1.861893025026376e+00 9.87876e-12 4.36879e-11 ----------------------------------------------------------------------------------------------------- 26 Si 1 -1.116831552176593e+00 -1.116831552140553e+00 3.60405e-11 4.29224e-10 2 -2.431560933943651e+00 -2.431560933970083e+00 2.64313e-11 2.47242e-11 3 1.955464211109471e+00 1.955464211172028e+00 6.25568e-11 9.35603e-11 ----------------------------------------------------------------------------------------------------- 27 Si 1 -3.863249389198991e+00 -3.863249389183476e+00 1.55143e-11 1.83357e-10 2 3.803995869078410e+00 3.803995869060613e+00 1.77969e-11 8.17431e-11 3 9.360534530295513e-01 9.360534530501430e-01 2.05916e-11 8.10013e-10 ----------------------------------------------------------------------------------------------------- 28 Si 1 1.477802573533810e+00 1.477802573538705e+00 4.89497e-12 1.06115e-10 2 -1.423154031544109e+00 -1.423154031541389e+00 2.71960e-12 3.85736e-11 3 -1.487238713442915e+00 -1.487238713451404e+00 8.48899e-12 2.41509e-10 ----------------------------------------------------------------------------------------------------- 29 Si 1 2.721930225871007e-01 2.721930225523788e-01 3.47219e-11 1.61066e-10 2 2.212560376845725e+00 2.212560376862369e+00 1.66440e-11 1.04205e-10 3 -3.790921594587553e+00 -3.790921594599299e+00 1.17457e-11 3.64089e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 2.372615369929431e+00 2.372615369962603e+00 3.31726e-11 1.53982e-10 2 -1.703108813544425e+00 -1.703108813543523e+00 9.01723e-13 9.19906e-11 3 2.994862120920159e+00 2.994862120903524e+00 1.66351e-11 1.14221e-10 ----------------------------------------------------------------------------------------------------- 31 Si 1 1.745726173730558e-01 1.745726173759877e-01 2.93188e-12 2.85047e-10 2 -8.092551941626126e-01 -8.092551941891801e-01 2.65675e-11 3.03507e-10 3 -1.087235858923196e+00 -1.087235858947642e+00 2.44453e-11 3.13764e-10 ----------------------------------------------------------------------------------------------------- 32 Si 1 -7.242787445157776e-01 -7.242787445167082e-01 9.30589e-13 8.50597e-12 2 -2.148082927699702e+00 -2.148082927697402e+00 2.29994e-12 3.99706e-10 3 -2.063240199117386e+00 -2.063240199066177e+00 5.12088e-11 1.98897e-10 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 1.27563e-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 = 3.90010260352 | (Configuration in file "config-AlCuFeMgSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 1.326941615875901e+00 1.326941615894914e+00 1.90132e-11 1.18070e-10 2 6.466512245461890e-01 6.466512245348605e-01 1.13285e-11 1.12837e-10 3 7.216208772620520e-01 7.216208772686850e-01 6.63292e-12 2.18925e-11 ----------------------------------------------------------------------------------------------------- 2 Si 1 -2.254444290989329e+00 -2.254444290982085e+00 7.24398e-12 7.11449e-11 2 1.570415592148180e+00 1.570415592122536e+00 2.56444e-11 2.93067e-10 3 -1.692563077919533e+00 -1.692563077937573e+00 1.80407e-11 5.78400e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -3.495847668497526e+00 -3.495847668501952e+00 4.42579e-12 3.39372e-10 2 -8.687608311142483e-01 -8.687608310960270e-01 1.82213e-11 6.08210e-11 3 -2.001310386562142e+00 -2.001310386560161e+00 1.98153e-12 7.07789e-11 ----------------------------------------------------------------------------------------------------- 4 Si 1 -3.843612653083639e-03 -3.843612673844999e-03 2.07614e-11 4.04597e-10 2 -3.481354918717528e-01 -3.481354918629316e-01 8.82122e-12 3.61102e-11 3 2.711923996579240e+00 2.711923996605723e+00 2.64833e-11 4.44045e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 -9.588255739496940e-01 -9.588255739545468e-01 4.85278e-12 7.80218e-11 2 8.152083675503057e-04 8.152083525882639e-04 1.49620e-11 2.48751e-11 3 1.841965477902598e-01 1.841965477879192e-01 2.34060e-12 9.20477e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.231577862884623e+00 1.231577862929135e+00 4.45126e-11 2.99934e-10 2 6.270218961501302e-01 6.270218961473133e-01 2.81686e-12 2.11520e-10 3 -1.212192051312001e+00 -1.212192051317485e+00 5.48428e-12 1.00625e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 1.243925986438100e+00 1.243925986425120e+00 1.29801e-11 1.34337e-10 2 -7.961485520241430e-01 -7.961485520390196e-01 1.48765e-11 4.56065e-11 3 6.877524491912241e-01 6.877524491971216e-01 5.89750e-12 6.10680e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 6.513234198078363e-01 6.513234198129018e-01 5.06550e-12 1.45930e-09 * 2 1.070285759287149e+00 1.070285759290369e+00 3.22031e-12 2.48651e-10 3 5.243044984978891e-02 5.243044984024529e-02 9.54362e-12 4.14328e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 1.424499130662283e+00 1.424499130652535e+00 9.74820e-12 2.26586e-10 2 -1.430963642076189e+00 -1.430963642071740e+00 4.44911e-12 7.69993e-11 3 -1.580508258592030e+00 -1.580508258599253e+00 7.22289e-12 2.57054e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 3.090081593157231e-01 3.090081593127231e-01 3.00004e-12 1.51206e-10 2 8.892823887382765e-01 8.892823887308819e-01 7.39453e-12 1.25024e-10 3 1.401608824353107e+00 1.401608824367184e+00 1.40767e-11 1.79623e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.676265841109401e+00 -1.676265841112659e+00 3.25828e-12 2.28008e-10 2 -3.061006211808476e+00 -3.061006211798873e+00 9.60387e-12 8.83982e-11 3 8.942297914589367e-01 8.942297914227959e-01 3.61408e-11 9.91429e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.350825555813898e+00 1.350825555811552e+00 2.34612e-12 4.75382e-11 2 7.921494986381004e-01 7.921494986436620e-01 5.56166e-12 1.12522e-09 * 3 1.116043914410608e+00 1.116043914426927e+00 1.63189e-11 1.44193e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -9.104279970269965e-01 -9.104279970307994e-01 3.80285e-12 5.86514e-11 2 -8.468343098613673e+00 -8.468343098654399e+00 4.07265e-11 1.63615e-10 3 -5.846076844941131e+00 -5.846076844951013e+00 9.88187e-12 8.56355e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -2.022993418054985e-01 -2.022993418064857e-01 9.87238e-13 4.85959e-10 2 1.581342949419066e+00 1.581342949407991e+00 1.10747e-11 2.73098e-10 3 2.306472742062826e+00 2.306472742064635e+00 1.80878e-12 1.03948e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 6.389119982055297e-02 6.389119982331147e-02 2.75850e-12 9.13112e-11 2 7.110051401924442e-01 7.110051401972602e-01 4.81604e-12 8.25658e-11 3 7.750466506843801e-01 7.750466506940004e-01 9.62030e-12 1.85376e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 1.719524247605597e+00 1.719524247611915e+00 6.31806e-12 1.01275e-10 2 5.077265976908201e+00 5.077265976911724e+00 3.52252e-12 1.93165e-10 3 3.122353888771931e+00 3.122353888784899e+00 1.29687e-11 3.67093e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -4.896721153104215e-01 -4.896721153094228e-01 9.98701e-13 1.80182e-10 2 -5.252231636853587e-01 -5.252231636560235e-01 2.93352e-11 2.63934e-10 3 -1.138080918382095e+00 -1.138080918379943e+00 2.15161e-12 1.76067e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.784083199325927e+00 -1.784083199335583e+00 9.65650e-12 9.43881e-10 * 2 3.180719859518980e+00 3.180719859526930e+00 7.95009e-12 2.37772e-10 3 -9.507995069623117e-01 -9.507995069644801e-01 2.16838e-12 7.21565e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 7.081698105678784e-01 7.081698105480997e-01 1.97787e-11 1.04067e-09 * 2 -2.552904762881261e+00 -2.552904762636247e+00 2.45014e-10 1.84645e-09 * 3 2.098404204120348e+00 2.098404204124623e+00 4.27569e-12 2.36223e-09 * ----------------------------------------------------------------------------------------------------- 20 Fe 1 6.219554714609115e-01 6.219554714520298e-01 8.88167e-12 4.31194e-11 2 2.221921420323780e+00 2.221921420305844e+00 1.79354e-11 3.86633e-10 3 -5.599932511430619e-01 -5.599932511582848e-01 1.52229e-11 1.18969e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 1.567806386776154e+00 1.567806386778550e+00 2.39542e-12 5.37563e-11 2 -5.305330089321540e-01 -5.305330089345024e-01 2.34834e-12 1.68324e-10 3 1.359131970657412e+00 1.359131970637759e+00 1.96527e-11 2.23287e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 4.630202353970481e-01 4.630202353807126e-01 1.63355e-11 2.49605e-10 2 1.123435689519924e+00 1.123435689523329e+00 3.40505e-12 1.78336e-10 3 5.659111582472477e-01 5.659111582443415e-01 2.90623e-12 2.03875e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.456573037473244e-01 -6.456573037395821e-01 7.74236e-12 1.05293e-10 2 5.951106844316894e-01 5.951106844384361e-01 6.74671e-12 5.37477e-11 3 -6.251459338302628e-03 -6.251459339721928e-03 1.41930e-12 5.42355e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.325493106856190e+00 1.325493106924674e+00 6.84839e-11 5.13302e-10 2 3.781914805877792e-01 3.781914806094628e-01 2.16835e-11 2.84228e-10 3 2.495315107527436e-01 2.495315107516863e-01 1.05729e-12 9.70182e-11 ----------------------------------------------------------------------------------------------------- 25 Si 1 -8.130156024432782e-01 -8.130156024363764e-01 6.90181e-12 1.17171e-11 2 -1.001085822458536e+00 -1.001085822460309e+00 1.77258e-12 8.92739e-11 3 -3.182071390999187e-01 -3.182071391068242e-01 6.90559e-12 5.99026e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 3.261297528695061e-01 3.261297528605857e-01 8.92042e-12 2.39443e-10 2 8.957865637567967e-01 8.957865637494823e-01 7.31437e-12 1.40613e-10 3 -1.733333685738791e+00 -1.733333685818230e+00 7.94387e-11 3.57007e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -1.134560747949924e+00 -1.134560747968925e+00 1.90010e-11 1.06619e-10 2 -1.966338201221388e+00 -1.966338201204871e+00 1.65166e-11 3.74824e-10 3 7.158862682236045e-01 7.158862681229718e-01 1.00633e-10 3.75065e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.050562342862098e-01 -1.050562342782067e-01 8.00314e-12 1.28020e-10 2 -4.971427257122839e-01 -4.971427257068448e-01 5.43915e-12 1.69191e-11 3 4.305103319303689e-01 4.305103319293736e-01 9.95259e-13 8.42914e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 9.419261607832942e-01 9.419261607934479e-01 1.01538e-11 5.00126e-10 2 2.397943273578252e+00 2.397943273566312e+00 1.19398e-11 1.05858e-11 3 -1.877423835445678e+00 -1.877423835445290e+00 3.88356e-13 1.44649e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 -9.661199943332227e-01 -9.661199943371008e-01 3.87812e-12 5.96330e-11 2 -1.593229995966311e+00 -1.593229995946583e+00 1.97280e-11 4.41380e-11 3 2.975731983860672e-01 2.975731983724007e-01 1.36665e-11 9.32663e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -9.896847751088111e-01 -9.896847751163371e-01 7.52598e-12 8.89808e-11 2 -1.434108359601169e-01 -1.434108359663488e-01 6.23188e-12 1.87995e-10 3 -6.143998902535031e-01 -6.143998902811483e-01 2.76452e-11 9.20382e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.153786195601149e+00 1.153786195603853e+00 2.70339e-12 4.56637e-10 2 2.388173821340430e-02 2.388173821879402e-02 5.38973e-12 1.38883e-10 3 -1.594884690416447e-01 -1.594884690677036e-01 2.60589e-11 2.89557e-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 dicontinuities. Maximum error obtained for particle = 5, direction = 2: |F_model - F_numer| error = ----------------------- = 1.83536e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.65634e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 2.65634e-08 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.