!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : IMD_EAM_Schopf_AlMnPd__MO_878712978062_002 Supported species : Al Mn Pd 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 = 4.2107000351 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 2.392962486782430e-01 2.392962487958749e-01 1.17632e-10 5.99429e-10 2 1.404314574990922e-01 1.404314577783779e-01 2.79286e-10 2.68098e-09 3 1.202863452084122e-01 1.202863454895577e-01 2.81146e-10 6.71898e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.630449081793322e-01 -1.630449084399897e-01 2.60657e-10 5.01994e-09 2 3.241083663517702e-01 3.241083890454458e-01 2.26937e-08 5.43647e-08 * 3 2.420692841407272e-01 2.420692859788926e-01 1.83817e-09 1.53150e-08 ----------------------------------------------------------------------------------------------------- 3 Al 1 -3.716483731488512e-02 -3.716483934038266e-02 2.02550e-09 1.96785e-09 2 2.143875598857826e-01 2.143875722673407e-01 1.23816e-08 2.01521e-08 3 2.508370882037767e-01 2.508370852204869e-01 2.98329e-09 1.53276e-07 * ----------------------------------------------------------------------------------------------------- 4 Al 1 2.859498196049513e-01 2.859498195268533e-01 7.80980e-11 5.55808e-09 2 5.402589224799399e-02 5.402589207490079e-02 1.73093e-10 1.11462e-08 3 3.323006415085011e-01 3.323006473215133e-01 5.81301e-09 2.07118e-08 ----------------------------------------------------------------------------------------------------- 5 Al 1 -1.248771765174092e-01 -1.248771770662097e-01 5.48800e-10 1.18570e-09 2 -2.035670975579405e-02 -2.035670848949324e-02 1.26630e-09 5.33033e-09 3 -1.169631897758931e-01 -1.169631897894108e-01 1.35177e-11 1.88801e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -9.510012382442623e-02 -9.510012412001700e-02 2.95591e-10 5.48156e-09 2 4.668957900419604e-01 4.668957889959159e-01 1.04604e-09 7.93717e-09 3 -2.062991657740180e-01 -2.062991644389449e-01 1.33507e-09 2.90236e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.240474456868015e+00 1.240474461969172e+00 5.10116e-09 1.10421e-09 2 -2.070492307893181e+00 -2.070492307990454e+00 9.72733e-11 8.87682e-10 3 -3.868035916837335e-01 -3.868035933091939e-01 1.62546e-09 2.72594e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.494840290952552e+00 -1.494840291005930e+00 5.33780e-11 1.07054e-08 2 1.073457520085363e+00 1.073457525781430e+00 5.69607e-09 1.28010e-08 3 -2.192940110546250e-01 -2.192940110852808e-01 3.06558e-11 8.63551e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 1.162227559822776e-01 1.162227558847948e-01 9.74829e-11 4.94172e-09 2 -2.836334158327055e-01 -2.836334146685031e-01 1.16420e-09 2.18928e-09 3 -3.270785753303327e-02 -3.270785555422479e-02 1.97881e-09 2.83787e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 3.521300393233616e-01 3.521300397708031e-01 4.47442e-10 3.49322e-10 2 1.419847681805055e-02 1.419847617823385e-02 6.39817e-10 3.15668e-09 3 -1.337250737186501e-01 -1.337250753277077e-01 1.60906e-09 1.79207e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.308873499598832e-01 -4.308873499764569e-01 1.65737e-11 9.03009e-08 * 2 -7.026147018437039e-01 -7.026147017852926e-01 5.84113e-11 1.34491e-09 3 -1.348796332242874e-01 -1.348796348411783e-01 1.61689e-09 3.04775e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -3.575364769506073e-02 -3.575364735728970e-02 3.37771e-10 6.13965e-09 2 2.321091775442131e-01 2.321091805121534e-01 2.96794e-09 4.39199e-09 3 3.719738375627966e-02 3.719738578700641e-02 2.03073e-09 3.48898e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -4.494225683049470e-01 -4.494225684205972e-01 1.15650e-10 5.52732e-09 2 -3.199181972910246e-01 -3.199181960240873e-01 1.26694e-09 5.35616e-09 3 -3.034307287659214e-01 -3.034307287374491e-01 2.84723e-11 3.85361e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -1.816242217707227e-01 -1.816242218659674e-01 9.52447e-11 4.93172e-09 2 4.222513797957556e-02 4.222513796392176e-02 1.56538e-11 7.09972e-10 3 4.265891354953985e-03 4.265890276071221e-03 1.07888e-09 8.81344e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 5.075775695407615e-01 5.075775919172826e-01 2.23765e-08 5.44174e-09 2 -8.362205133120930e-01 -8.362205222553875e-01 8.94329e-09 1.08294e-07 * 3 -4.288394857219719e-02 -4.288394931511238e-02 7.42915e-10 6.78767e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.157429001048048e-01 5.157428913541247e-01 8.75068e-09 4.26385e-08 * 2 6.945877072589099e-01 6.945876883280041e-01 1.89309e-08 6.47025e-08 * 3 -3.072503814349029e-01 -3.072503836041154e-01 2.16921e-09 8.55149e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 1.337594705952018e-01 1.337594694748294e-01 1.12037e-09 3.29469e-09 2 5.278087592531457e-02 5.278087397718140e-02 1.94813e-09 1.14903e-08 3 -5.107593073756430e-01 -5.107593076814901e-01 3.05847e-10 6.95756e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 -7.208774407427908e-02 -7.208774381920792e-02 2.55071e-10 1.50823e-08 2 1.767948725424315e-01 1.767948728112339e-01 2.68802e-10 6.73643e-09 3 -1.879568462202762e-01 -1.879568453465849e-01 8.73691e-10 8.27084e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 2.327844680186776e-01 2.327844678305379e-01 1.88140e-10 1.29617e-09 2 1.296307032690648e-01 1.296307024571862e-01 8.11879e-10 5.33099e-09 3 -9.036888402269207e-02 -9.036888145980783e-02 2.56288e-09 3.46288e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 2.380821435272742e-01 2.380821144171882e-01 2.91101e-08 6.89666e-09 2 3.722548446374307e-01 3.722547771622342e-01 6.74752e-08 7.73140e-09 3 -6.010013849587952e-02 -6.010016788810641e-02 2.93922e-08 9.09740e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -3.395123526953185e-01 -3.395123534539649e-01 7.58646e-10 1.02567e-08 2 6.026428529560132e-03 6.026430639919258e-03 2.11036e-09 3.36428e-09 3 3.811832556601540e-02 3.811832627353930e-02 7.07524e-10 3.56491e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.720213184756002e-01 2.720213190146874e-01 5.39087e-10 2.92413e-09 2 8.105739194985578e-01 8.105739187650225e-01 7.33535e-10 2.84569e-08 3 8.507786058433287e-01 8.507786064455027e-01 6.02174e-10 3.28177e-08 ----------------------------------------------------------------------------------------------------- 23 Al 1 -2.927885836577933e-01 -2.927885773454161e-01 6.31238e-09 4.97255e-08 * 2 2.084591487206020e-01 2.084591470718249e-01 1.64878e-09 4.60315e-08 * 3 -1.933014697133084e-01 -1.933014704655272e-01 7.52219e-10 5.94616e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.139047924751444e-01 1.139048352593229e-01 4.27842e-08 7.01244e-08 * 2 2.283368086146427e-01 2.283368020918442e-01 6.52280e-09 2.24233e-08 3 -2.196636666891751e-02 -2.196636360024562e-02 3.06867e-09 1.30803e-08 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.101484798948693e-01 -1.101484797072673e-01 1.87602e-10 2.57678e-10 2 -5.135734499392129e-01 -5.135734541046078e-01 4.16539e-09 2.64001e-09 3 5.494054685851432e-01 5.494054689805974e-01 3.95454e-10 7.00133e-08 * ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.942071120972180e-01 -4.942071120280830e-01 6.91350e-11 1.57190e-10 2 1.352505981477300e-01 1.352506000541507e-01 1.90642e-09 1.40728e-08 3 2.012610105089249e-01 2.012610084630445e-01 2.04588e-09 1.27250e-08 ----------------------------------------------------------------------------------------------------- 27 Al 1 3.084662248401068e-01 3.084662824990569e-01 5.76590e-08 8.08637e-09 2 -8.285247536731084e-01 -8.285246790760249e-01 7.45971e-08 5.33822e-09 3 -1.458796375601660e-01 -1.458796375880756e-01 2.79096e-11 6.68674e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.929941422880381e-01 -1.929941419268557e-01 3.61182e-10 8.52529e-09 2 1.384264827987770e-01 1.384264821818658e-01 6.16911e-10 1.79869e-08 3 -3.678288389352586e-01 -3.678288350542921e-01 3.88097e-09 4.46784e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -5.073999585901060e-01 -5.073999594268735e-01 8.36768e-10 6.57476e-09 2 -1.411877273584183e-01 -1.411877276571168e-01 2.98699e-10 1.20282e-08 3 8.872704536043099e-02 8.872704448055332e-02 8.79878e-10 7.70858e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -4.552464888254727e-02 -4.552464824467802e-02 6.37869e-10 1.38580e-08 2 4.190389785246381e-01 4.190389787772478e-01 2.52610e-10 2.44621e-09 3 3.931727642368676e-01 3.931727634800475e-01 7.56820e-10 9.14668e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 2.181293442888412e-01 2.181293421823005e-01 2.10654e-09 1.67635e-09 2 -2.186969670658054e-01 -2.186969678188242e-01 7.53019e-10 6.83653e-09 3 3.748093758253503e-01 3.748093756745360e-01 1.50814e-10 1.04922e-08 ----------------------------------------------------------------------------------------------------- 32 Al 1 2.928365943761288e-01 2.928365938003452e-01 5.75784e-10 1.97898e-09 2 1.217997043589047e-03 1.217999093482441e-03 2.04989e-09 1.11923e-08 3 -2.083015956930633e-02 -2.083016103828029e-02 1.46897e-09 8.44969e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.68300e-06 max{(|F_model|+|F_numer|)/2, 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 = Mn | a0 = 3.4744758606 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 2.247473850063981e+00 2.247473851272612e+00 1.20863e-09 1.93116e-08 2 -3.280418227484488e+00 -3.280418236130621e+00 8.64613e-09 1.06140e-08 3 -2.700062703959531e+00 -2.700062710942332e+00 6.98280e-09 8.98469e-09 ----------------------------------------------------------------------------------------------------- 2 Mn 1 2.583923091526988e+00 2.583923118045283e+00 2.65183e-08 1.66339e-09 2 -2.434297025866969e+00 -2.434297053990952e+00 2.81240e-08 3.48893e-08 3 9.113197686869967e-01 9.113198242032514e-01 5.55163e-08 1.81967e-08 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -6.737598760860336e-01 -6.737598808668385e-01 4.78080e-09 1.37827e-08 2 2.978157805597336e+00 2.978157826732016e+00 2.11347e-08 2.88319e-08 3 1.195012440799643e+00 1.195012441309068e+00 5.09424e-10 1.18793e-08 ----------------------------------------------------------------------------------------------------- 4 Mn 1 9.268733915140768e-01 9.268733920791854e-01 5.65109e-10 1.80822e-07 * 2 4.043837159774965e+00 4.043837158804803e+00 9.70162e-10 1.31569e-08 3 5.908540981517236e+00 5.908540982814865e+00 1.29763e-09 7.49367e-09 ----------------------------------------------------------------------------------------------------- 5 Mn 1 2.968644578210362e+00 2.968644572586205e+00 5.62416e-09 5.91288e-09 2 5.939076987848996e+00 5.939076985415829e+00 2.43317e-09 2.83826e-09 3 4.347818679871891e+00 4.347818679649339e+00 2.22553e-10 7.43775e-09 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -5.789208034111367e+00 -5.789208031372004e+00 2.73936e-09 1.06767e-08 2 -8.090343731235661e-01 -8.090343726388258e-01 4.84740e-10 6.18501e-09 3 3.968754488898128e+00 3.968754490121567e+00 1.22344e-09 2.86398e-08 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -6.359231162991355e+00 -6.359231170232490e+00 7.24113e-09 3.68246e-08 2 4.776064020553092e+00 4.776064021196987e+00 6.43896e-10 1.13197e-08 3 -1.181385768436010e-01 -1.181385793044910e-01 2.46089e-09 2.44483e-08 ----------------------------------------------------------------------------------------------------- 8 Mn 1 3.054684762283794e+00 3.054684762928622e+00 6.44828e-10 6.23627e-09 2 -3.254389179753320e+00 -3.254389177239371e+00 2.51395e-09 2.53616e-08 3 -2.741409793764699e+00 -2.741409793476770e+00 2.87929e-10 4.45764e-08 ----------------------------------------------------------------------------------------------------- 9 Mn 1 9.600661781190224e-01 9.600661769357198e-01 1.18330e-09 2.83621e-09 2 3.191660442889034e+00 3.191660442901460e+00 1.24261e-11 2.47166e-08 3 2.291370148948075e+00 2.291370145577663e+00 3.37041e-09 5.83549e-08 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -1.026451477617265e+00 -1.026451468684162e+00 8.93310e-09 2.08842e-08 2 -3.402381177405545e+00 -3.402381178277675e+00 8.72129e-10 2.03008e-08 3 4.858063451869288e+00 4.858063435123349e+00 1.67459e-08 3.69935e-08 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -1.367519981033052e+00 -1.367519901904980e+00 7.91281e-08 4.22143e-08 2 5.126196852611648e+00 5.126196844721539e+00 7.89011e-09 3.20499e-08 3 -2.741696956606371e+00 -2.741696976435624e+00 1.98293e-08 4.41467e-08 ----------------------------------------------------------------------------------------------------- 12 Mn 1 5.272338356825739e+00 5.272338361012033e+00 4.18629e-09 1.23236e-08 2 -3.390473612278895e+00 -3.390473606483007e+00 5.79589e-09 2.07751e-08 3 -4.068744066351500e-02 -4.068743421892572e-02 6.44459e-09 4.64780e-08 ----------------------------------------------------------------------------------------------------- 13 Mn 1 2.584562993884150e+00 2.584562997070700e+00 3.18655e-09 1.18808e-08 2 1.161033563691355e+00 1.161033558211535e+00 5.47982e-09 1.69178e-08 3 3.550576395471463e+00 3.550576396798408e+00 1.32695e-09 6.84743e-09 ----------------------------------------------------------------------------------------------------- 14 Mn 1 -4.978045744597039e+00 -4.978045744526832e+00 7.02070e-11 5.29178e-09 2 -4.380436889581876e+00 -4.380436892962345e+00 3.38047e-09 1.75692e-08 3 3.572978599546504e+00 3.572978595779978e+00 3.76653e-09 2.84665e-08 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -2.699753263079593e+00 -2.699753267657477e+00 4.57788e-09 3.05166e-08 2 2.959000565620310e+00 2.959000525831175e+00 3.97891e-08 7.11485e-08 3 -2.393976824242563e+00 -2.393976818986539e+00 5.25602e-09 1.05883e-08 ----------------------------------------------------------------------------------------------------- 16 Mn 1 7.270793192373779e-01 7.270793245864108e-01 5.34903e-09 3.19250e-08 2 -4.502640524481682e+00 -4.502640521739236e+00 2.74245e-09 2.85999e-08 3 -1.372865863752539e+00 -1.372865864068227e+00 3.15688e-10 1.97230e-09 ----------------------------------------------------------------------------------------------------- 17 Mn 1 6.014147063388422e+00 6.014147059481449e+00 3.90697e-09 2.35398e-08 2 3.641187469958015e+00 3.641187471059657e+00 1.10164e-09 2.14351e-08 3 1.426850816030129e+00 1.426850814960436e+00 1.06969e-09 2.18712e-08 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -2.143004145782307e+00 -2.143004152755497e+00 6.97319e-09 3.82793e-08 2 -4.673640591662440e+00 -4.673640579679681e+00 1.19828e-08 3.01774e-08 3 5.337984211047269e+00 5.337984210801618e+00 2.45651e-10 6.35453e-08 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -1.503897660435629e+00 -1.503897663651740e+00 3.21611e-09 1.17761e-08 2 4.853365289096278e+00 4.853365288950482e+00 1.45795e-10 1.04535e-08 3 -6.519080988005379e+00 -6.519080984697092e+00 3.30829e-09 3.54754e-08 ----------------------------------------------------------------------------------------------------- 20 Mn 1 5.281094655610845e+00 5.281094656479534e+00 8.68689e-10 1.06060e-08 2 -6.691721699257238e-01 -6.691721608716802e-01 9.05404e-09 7.80712e-08 3 -3.944516434377432e+00 -3.944516422945883e+00 1.14315e-08 6.70084e-08 ----------------------------------------------------------------------------------------------------- 21 Mn 1 7.522150211382251e-01 7.522149920367321e-01 2.91015e-08 4.47000e-08 2 4.530254116943145e+00 4.530254122315177e+00 5.37203e-09 2.29383e-08 3 -4.111239105934272e-01 -4.111239596432118e-01 4.90498e-08 1.91314e-08 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -2.390923327821823e+00 -2.390923320070053e+00 7.75177e-09 4.67304e-08 2 -2.141494114071036e+00 -2.141494115071609e+00 1.00057e-09 7.72912e-08 3 4.163513109172747e+00 4.163513104519533e+00 4.65321e-09 1.58392e-08 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -5.333112230962032e+00 -5.333112228345457e+00 2.61658e-09 2.52283e-08 2 5.447744471897884e+00 5.447743645233230e+00 8.26665e-07 1.08679e-07 3 -3.145566010434165e+00 -3.145565988261198e+00 2.21730e-08 9.57077e-09 ----------------------------------------------------------------------------------------------------- 24 Mn 1 3.613731742035115e+00 3.613731742760126e+00 7.25011e-10 2.22057e-08 2 -3.522447980590190e-01 -3.522447982812701e-01 2.22251e-10 5.61612e-09 3 -4.083497089682038e+00 -4.083497082172007e+00 7.51003e-09 4.19240e-08 ----------------------------------------------------------------------------------------------------- 25 Mn 1 4.896060794140359e+00 4.896060794521572e+00 3.81213e-10 1.50208e-08 2 3.035042827512926e+00 3.035042827298111e+00 2.14815e-10 3.53373e-08 3 3.974300070631748e+00 3.974300071990659e+00 1.35891e-09 1.54331e-08 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -2.781675422069713e+00 -2.781675410753609e+00 1.13161e-08 5.27518e-08 2 -5.103881171059099e+00 -5.103881178744851e+00 7.68575e-09 6.70348e-09 3 1.279937640531415e+00 1.279937665450877e+00 2.49195e-08 5.35184e-08 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -2.272733842449568e+00 -2.272733846470746e+00 4.02118e-09 7.28674e-09 2 2.590815688140242e-01 2.590815694749568e-01 6.60933e-10 3.49681e-09 3 -5.833549643144706e+00 -5.833549643757775e+00 6.13069e-10 5.46303e-09 ----------------------------------------------------------------------------------------------------- 28 Mn 1 4.195493607442091e+00 4.195493603842133e+00 3.59996e-09 3.52949e-09 2 -5.567897508767082e+00 -5.567897510918579e+00 2.15150e-09 1.76813e-08 3 -4.363581822888452e+00 -4.363581822011824e+00 8.76628e-10 9.50950e-09 ----------------------------------------------------------------------------------------------------- 29 Mn 1 2.781580136649692e+00 2.781580132675760e+00 3.97393e-09 4.11814e-08 2 3.457145113071701e+00 3.457145098556872e+00 1.45148e-08 3.46618e-08 3 3.501689336768532e+00 3.501689327754443e+00 9.01409e-09 3.31244e-07 * ----------------------------------------------------------------------------------------------------- 30 Mn 1 -5.474407825330834e+00 -5.474407857433328e+00 3.21025e-08 7.65691e-08 2 -5.895855923698040e+00 -5.895855921281268e+00 2.41677e-09 3.10212e-09 3 1.541585006000681e+00 1.541585004836650e+00 1.16403e-09 7.22020e-09 ----------------------------------------------------------------------------------------------------- 31 Mn 1 -5.757144319249756e+00 -5.757144316908629e+00 2.34113e-09 5.30937e-08 2 -6.057219159430114e-01 -6.057224758197560e-01 5.59877e-07 5.63660e-08 3 -5.940605587813277e+00 -5.940605592723818e+00 4.91054e-09 2.58062e-08 ----------------------------------------------------------------------------------------------------- 32 Mn 1 1.690898771547121e+00 1.690898764941526e+00 6.60559e-09 9.02205e-09 2 -4.934869052718909e+00 -4.934869054102482e+00 1.38357e-09 1.60632e-08 3 -5.479935499020053e+00 -5.479935393522612e+00 1.05497e-07 4.93632e-08 ----------------------------------------------------------------------------------------------------- * 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 = 31, direction = 2: |F_model - F_numer| error = --------------------------------- = 9.24313e-07 max{(|F_model|+|F_numer|)/2, 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 = Pd | a0 = 3.92114067078 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 1.006500458552858e+00 1.006500457901858e+00 6.51000e-10 4.20747e-09 2 9.685797476899035e-01 9.685797480218302e-01 3.31927e-10 6.44062e-09 3 6.537451219818232e-01 6.537451241314350e-01 2.14961e-09 3.76924e-08 ----------------------------------------------------------------------------------------------------- 2 Pd 1 3.765941536880510e-01 3.765941513628789e-01 2.32517e-09 6.74512e-09 2 -2.809270723832501e+00 -2.809270715918918e+00 7.91358e-09 2.95036e-08 3 -1.613338077032469e-01 -1.613338242639595e-01 1.65607e-08 6.46480e-08 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -1.015033163357066e+00 -1.015033165951229e+00 2.59416e-09 5.12473e-09 2 1.463445159128163e+00 1.463445152704197e+00 6.42397e-09 6.36212e-09 3 1.137292831043698e+00 1.137292833280038e+00 2.23634e-09 2.59902e-08 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -4.531293822940183e-01 -4.531293909600699e-01 8.66605e-09 3.27707e-08 2 2.605915956726209e-01 2.605915964421881e-01 7.69567e-10 9.07213e-08 3 1.642476602956838e+00 1.642476595239764e+00 7.71707e-09 4.66166e-07 * ----------------------------------------------------------------------------------------------------- 5 Pd 1 2.432530623813952e+00 2.432530620496169e+00 3.31778e-09 1.17961e-08 2 1.707593239985051e+00 1.707593240811439e+00 8.26388e-10 2.02138e-07 * 3 2.726612884049309e-02 2.726612864582819e-02 1.94665e-10 1.61095e-08 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -5.085381848097122e-01 -5.085381846248588e-01 1.84853e-10 1.16250e-08 2 -1.374221546368818e+00 -1.374221548489867e+00 2.12105e-09 3.35359e-09 3 2.480086485618928e+00 2.480086486897662e+00 1.27873e-09 7.62511e-09 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -1.895553028705516e+00 -1.895553029721377e+00 1.01586e-09 5.95713e-09 2 1.978117135958994e+00 1.978117134985010e+00 9.73984e-10 1.84341e-08 3 -3.784704415459333e-01 -3.784704436363346e-01 2.09040e-09 1.14434e-08 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -9.230569268776765e-01 -9.230569221396648e-01 4.73801e-09 4.09456e-08 2 -3.783771233279752e+00 -3.783771226940778e+00 6.33897e-09 1.61729e-08 3 2.416234978192074e-01 2.416234969831854e-01 8.36022e-10 2.16774e-08 ----------------------------------------------------------------------------------------------------- 9 Pd 1 -1.349636052751248e+00 -1.349636043465666e+00 9.28558e-09 2.78305e-08 2 -2.883355311566948e+00 -2.883355310573174e+00 9.93774e-10 1.73722e-08 3 -5.090178668301495e+00 -5.090178670730284e+00 2.42879e-09 5.55688e-09 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -1.244794424419341e+00 -1.244794423519386e+00 8.99955e-10 6.09834e-09 2 -1.561889653087088e+00 -1.561889654206198e+00 1.11911e-09 1.44994e-08 3 6.452879393021476e-01 6.452879384608975e-01 8.41250e-10 1.43756e-08 ----------------------------------------------------------------------------------------------------- 11 Pd 1 1.284207243059272e+00 1.284207238275702e+00 4.78357e-09 4.62764e-08 2 -1.358013112963502e+00 -1.358013111883447e+00 1.08005e-09 1.22498e-08 3 1.355562000045717e+00 1.355562006471984e+00 6.42627e-09 1.61014e-08 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -7.890956637101620e-01 -7.890956707580499e-01 7.04789e-09 1.64388e-08 2 5.015303377732621e+00 5.015303378290334e+00 5.57712e-10 1.29974e-08 3 4.796214850971606e+00 4.796214851022815e+00 5.12088e-11 9.13077e-09 ----------------------------------------------------------------------------------------------------- 13 Pd 1 1.717010254124707e+00 1.717010255489197e+00 1.36449e-09 1.30314e-08 2 2.900379644919801e+00 2.900379644419804e+00 4.99997e-10 1.44351e-07 * 3 8.653287429919929e-01 8.653287460387981e-01 3.04681e-09 1.71839e-08 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -9.821120688713183e-01 -9.821120695457126e-01 6.74394e-10 4.04317e-09 2 -1.295121621353487e+00 -1.295121627829764e+00 6.47628e-09 1.79293e-08 3 6.655241464540654e-01 6.655241479189503e-01 1.46488e-09 1.70801e-08 ----------------------------------------------------------------------------------------------------- 15 Pd 1 6.464638496401369e-01 6.464638363977688e-01 1.32424e-08 2.84245e-08 2 1.730560207694540e+00 1.730560203969495e+00 3.72504e-09 3.13441e-08 3 -8.369756526841488e-01 -8.369756560760487e-01 3.39190e-09 1.85526e-08 ----------------------------------------------------------------------------------------------------- 16 Pd 1 2.095403665287885e+00 2.095403666078600e+00 7.90714e-10 4.91301e-09 2 -1.458420761460709e+00 -1.458420771248550e+00 9.78784e-09 2.89209e-08 3 1.680954472606851e+00 1.680954460949375e+00 1.16575e-08 7.10434e-08 ----------------------------------------------------------------------------------------------------- 17 Pd 1 -5.550513922475302e+00 -5.550513948903185e+00 2.64279e-08 1.38762e-08 2 -1.229247917911959e+00 -1.229247915905524e+00 2.00643e-09 5.18607e-08 3 -7.282870254008369e+00 -7.282870257063840e+00 3.05547e-09 4.93074e-08 ----------------------------------------------------------------------------------------------------- 18 Pd 1 1.324200704728898e+00 1.324200705859296e+00 1.13040e-09 1.17186e-08 2 1.752192042338674e+00 1.752192043985707e+00 1.64703e-09 7.80977e-09 3 -3.423969876039765e-01 -3.423969884031732e-01 7.99197e-10 1.59382e-08 ----------------------------------------------------------------------------------------------------- 19 Pd 1 6.643534586510788e+00 6.643534586246659e+00 2.64129e-10 3.18557e-09 2 -1.602660781348676e+00 -1.602660781173373e+00 1.75303e-10 5.92175e-09 3 5.652140849665117e+00 5.652140852396690e+00 2.73157e-09 1.61087e-08 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -2.268549151783176e+00 -2.268549148642070e+00 3.14111e-09 6.69932e-09 2 3.728627299953410e-01 3.728627314397628e-01 1.44442e-09 2.95376e-09 3 5.847142667947662e-01 5.847142633043170e-01 3.49045e-09 5.30976e-09 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -4.042378213840560e+00 -4.042378214630197e+00 7.89638e-10 3.75912e-09 2 2.349814958106975e-01 2.349814976703085e-01 1.85961e-09 6.94793e-09 3 -3.775792841943708e+00 -3.775792841133009e+00 8.10699e-10 2.60900e-08 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.962075427373440e+00 1.962075429807537e+00 2.43410e-09 3.42140e-08 2 2.274803423916581e+00 2.274803423228116e+00 6.88465e-10 6.55607e-10 3 -3.209531248638948e+00 -3.209531248535953e+00 1.02995e-10 3.54804e-09 ----------------------------------------------------------------------------------------------------- 23 Pd 1 2.693717719829978e+00 2.693717718250887e+00 1.57909e-09 2.66224e-08 2 -8.796766014090187e-01 -8.796766278613813e-01 2.64524e-08 2.83602e-07 * 3 3.525086022521854e+00 3.525086015650263e+00 6.87159e-09 2.79845e-08 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -2.673551902204564e+00 -2.673551900627140e+00 1.57742e-09 1.93303e-08 2 7.928214036250412e-01 7.928214036362040e-01 1.11628e-11 2.75778e-08 3 1.225755362398124e-01 1.225755398006811e-01 3.56087e-09 2.13990e-08 ----------------------------------------------------------------------------------------------------- 25 Pd 1 1.648211259363638e+00 1.648211259827253e+00 4.63616e-10 2.37509e-08 2 4.202409734725194e-01 4.202409738079797e-01 3.35460e-10 1.03321e-08 3 -8.548009791515966e-01 -8.548009772102930e-01 1.94130e-09 3.08053e-08 ----------------------------------------------------------------------------------------------------- 26 Pd 1 2.367637666106591e+00 2.367637660948959e+00 5.15763e-09 6.71766e-08 2 3.261967160103555e-01 3.261967247762665e-01 8.76591e-09 3.34192e-09 3 -1.144353610879847e+01 -1.144353610943491e+01 6.36440e-10 1.55533e-08 ----------------------------------------------------------------------------------------------------- 27 Pd 1 3.895296229733142e+00 3.895296550831773e+00 3.21099e-07 7.01236e-07 * 2 -1.462376209625001e+00 -1.462362019347802e+00 1.41903e-05 2.33486e-06 * 3 7.021997412339592e-01 7.021997319094506e-01 9.32451e-09 3.67511e-08 ----------------------------------------------------------------------------------------------------- 28 Pd 1 -6.828663840002009e+00 -6.828663854721751e+00 1.47197e-08 5.78551e-07 * 2 1.653913276748513e+00 1.653897060158435e+00 1.62166e-05 3.40527e-07 * 3 6.423003934017361e+00 6.423003930479816e+00 3.53754e-09 1.39887e-07 * ----------------------------------------------------------------------------------------------------- 29 Pd 1 -2.926656999976608e+00 -2.926656996016286e+00 3.96032e-09 1.71450e-08 2 -4.361673386726171e+00 -4.361673340630099e+00 4.60961e-08 6.98053e-08 3 -3.498590168138473e+00 -3.498590178625425e+00 1.04870e-08 1.51849e-08 ----------------------------------------------------------------------------------------------------- 30 Pd 1 5.502491223550878e-01 5.502491136703634e-01 8.68472e-09 6.07891e-08 2 8.774778302646573e-01 8.774778287666445e-01 1.49801e-09 4.88732e-09 3 -3.555377595491566e-01 -3.555377589842553e-01 5.64901e-10 1.25574e-08 ----------------------------------------------------------------------------------------------------- 31 Pd 1 1.400991845379652e-01 1.400991806616513e-01 3.87631e-09 1.84147e-08 2 -5.311422390551442e-01 -5.311422834105185e-01 4.43554e-08 3.12035e-08 3 -1.143973353958677e-01 -1.143973328331932e-01 2.56267e-09 2.54856e-08 ----------------------------------------------------------------------------------------------------- 32 Pd 1 2.667530777371874e+00 2.667530775642067e+00 1.72981e-09 2.16184e-07 * 2 1.860781099024702e+00 1.860781095865021e+00 3.15968e-09 2.43658e-08 3 4.143329082357137e+00 4.143329083385629e+00 1.02849e-09 2.49308e-08 ----------------------------------------------------------------------------------------------------- * 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 = 2, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.02649e-07 max{(|F_model|+|F_numer|)/2, 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 Mn Pd | a0 = 3.58005983983 | (Configuration in file "config-AlMnPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 3.053693449824486e+00 3.053693449565396e+00 2.59090e-10 1.19109e-08 2 8.813222080364338e-01 8.813222064426119e-01 1.59382e-09 9.02165e-09 3 -1.248614811735621e+00 -1.248614814478970e+00 2.74335e-09 5.64776e-09 ----------------------------------------------------------------------------------------------------- 2 Mn 1 1.196793526352858e+00 1.196793527777763e+00 1.42491e-09 1.11743e-08 2 -4.273008949068533e+00 -4.273008949088855e+00 2.03224e-11 1.43288e-08 3 2.176041402659157e+00 2.176041403482329e+00 8.23172e-10 2.51770e-07 * ----------------------------------------------------------------------------------------------------- 3 Mn 1 1.460699272524671e+00 1.460699273389240e+00 8.64569e-10 3.61248e-09 2 4.929318002619819e+00 4.929318002037651e+00 5.82168e-10 5.43909e-09 3 1.452389748088065e+00 1.452389746861504e+00 1.22656e-09 4.62947e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 3.748076463502520e-01 3.748076435402289e-01 2.81002e-09 5.50195e-09 2 2.035275528866856e-02 2.035275517655162e-02 1.12117e-10 3.62951e-09 3 4.230015990007354e+00 4.230015988907656e+00 1.09970e-09 2.34391e-07 * ----------------------------------------------------------------------------------------------------- 5 Pd 1 2.002606805617605e-01 2.002606791276838e-01 1.43408e-09 1.35742e-08 2 1.220582978030995e+00 1.220582978091761e+00 6.07665e-11 2.84748e-09 3 7.401897027867663e-01 7.401897033225364e-01 5.35770e-10 1.95135e-08 ----------------------------------------------------------------------------------------------------- 6 Al 1 5.478807992112796e+00 5.478807988116559e+00 3.99624e-09 1.62057e-08 2 -8.082661186948210e+00 -8.082661313127906e+00 1.26180e-07 1.55902e-08 3 -2.304659634908455e+00 -2.304659644943387e+00 1.00349e-08 7.45221e-09 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -2.969032306364739e+00 -2.969032306249818e+00 1.14921e-10 1.13148e-08 2 2.946528900798385e+00 2.946528899268786e+00 1.52960e-09 4.79898e-08 3 -2.301918340052143e-02 -2.301918269197611e-02 7.08545e-10 6.43873e-09 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -2.446386883921944e+00 -2.446386886715774e+00 2.79383e-09 1.42049e-08 2 -5.392646278788356e+00 -5.392646274894331e+00 3.89402e-09 1.20548e-08 3 -3.639521689161242e+00 -3.639521690302925e+00 1.14168e-09 2.53301e-08 ----------------------------------------------------------------------------------------------------- 9 Al 1 -5.264183930806998e+00 -5.264183920809441e+00 9.99756e-09 1.50569e-08 2 6.468555072206002e-02 6.468555267641707e-02 1.95436e-09 5.80403e-09 3 -4.925119660841442e+00 -4.925119659546532e+00 1.29491e-09 7.78700e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 1.800644508706171e+00 1.800644517620237e+00 8.91407e-09 1.03915e-08 2 2.120840105056887e+00 2.120840114160385e+00 9.10350e-09 8.47649e-09 3 -1.670997880814856e+00 -1.670997882746825e+00 1.93197e-09 8.44026e-09 ----------------------------------------------------------------------------------------------------- 11 Mn 1 3.842527872500637e+00 3.842527880282860e+00 7.78222e-09 2.37925e-08 2 -1.171665733117498e+00 -1.171665735936739e+00 2.81924e-09 8.93194e-09 3 1.861922138668978e+00 1.861922138217599e+00 4.51379e-10 5.90869e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.421096859172888e+00 -1.421096857333980e+00 1.83891e-09 1.59331e-08 2 9.097883008326477e-01 9.097883043379554e-01 3.50531e-09 2.39995e-08 3 1.884654878041895e+00 1.884654878077616e+00 3.57205e-11 3.54607e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -6.983869750900040e+00 -6.983869751453646e+00 5.53606e-10 2.83870e-09 2 2.607981999696452e+00 2.607981997165250e+00 2.53120e-09 9.31139e-09 3 -5.865200322916738e-01 -5.865200360098962e-01 3.71822e-09 1.33532e-08 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -4.711395161127819e-01 -4.711395168702405e-01 7.57459e-10 4.49938e-09 2 -5.454649854957790e-01 -5.454648637556574e-01 1.21740e-07 1.36659e-08 3 -2.336004044899664e-01 -2.336004046604749e-01 1.70508e-10 1.37553e-08 ----------------------------------------------------------------------------------------------------- 15 Pd 1 2.659001538807499e+00 2.659001531721625e+00 7.08587e-09 6.68596e-08 2 4.110105972270372e+00 4.110106021844034e+00 4.95737e-08 3.25247e-07 * 3 5.155802641010880e-01 5.155802725467814e-01 8.44569e-09 1.82283e-08 ----------------------------------------------------------------------------------------------------- 16 Al 1 1.609426142946319e+00 1.609426169194262e+00 2.62479e-08 2.35424e-07 * 2 5.425530735361245e-01 5.425529528065041e-01 1.20730e-07 2.39260e-07 * 3 2.885283666036618e-01 2.885283725174890e-01 5.91383e-09 2.58829e-08 ----------------------------------------------------------------------------------------------------- 17 Pd 1 -8.712277373639619e-01 -8.712277368718403e-01 4.92122e-10 9.73719e-09 2 3.401241299234374e-01 3.401241302105228e-01 2.87085e-10 3.10906e-09 3 2.648477403534646e-01 2.648477495045651e-01 9.15110e-09 5.69843e-09 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -1.269940238512003e+00 -1.269940253263180e+00 1.47512e-08 5.47212e-08 2 -5.071400644131249e+00 -5.071400657014919e+00 1.28837e-08 9.37722e-08 * 3 -2.594512211989972e+00 -2.594512230769844e+00 1.87799e-08 3.12595e-09 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -3.721380639836584e+00 -3.721380639781739e+00 5.48455e-11 2.77374e-08 2 -4.716702854652585e-01 -4.716702720472513e-01 1.34180e-08 1.63954e-08 3 4.158330433098142e+00 4.158330436563755e+00 3.46561e-09 1.31052e-08 ----------------------------------------------------------------------------------------------------- 20 Al 1 -8.093106262646215e-01 -8.093106274209024e-01 1.15628e-09 2.27267e-08 2 -4.173591191529392e+00 -4.173591190901090e+00 6.28302e-10 2.26750e-08 3 1.465168809322227e+00 1.465168807717511e+00 1.60472e-09 1.69559e-08 ----------------------------------------------------------------------------------------------------- 21 Mn 1 3.608900362289842e+00 3.608900362005091e+00 2.84751e-10 3.74833e-08 2 2.640814193455121e+00 2.640813933908968e+00 2.59546e-07 3.62586e-08 3 -6.290455462403113e+00 -6.290455460204236e+00 2.19888e-09 3.60970e-08 ----------------------------------------------------------------------------------------------------- 22 Pd 1 5.032327861575237e+00 5.032327868121428e+00 6.54619e-09 1.85144e-08 2 -5.240450633800833e+00 -5.240450634327093e+00 5.26260e-10 2.73714e-09 3 -3.269338040275058e-01 -3.269338007843617e-01 3.24314e-09 1.45858e-08 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -1.971971424767416e+00 -1.971971416494138e+00 8.27328e-09 1.48081e-08 2 -4.456720151020626e-01 -4.456719900285209e-01 2.50735e-08 1.86335e-08 3 -7.920646930847338e-01 -7.920646885485239e-01 4.53621e-09 4.14889e-09 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -3.468847238705948e+00 -3.468847230592131e+00 8.11382e-09 3.87570e-08 2 -2.843284128433551e+00 -2.843284128526352e+00 9.28009e-11 1.59213e-08 3 4.151633248100801e+00 4.151633259912336e+00 1.18115e-08 4.35690e-08 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -3.757412999207087e+00 -3.757412997702714e+00 1.50437e-09 5.20792e-09 2 -1.662886212078535e+00 -1.662886223371649e+00 1.12931e-08 4.25049e-08 3 -8.383578910726797e+00 -8.383578932879878e+00 2.21531e-08 1.80033e-08 ----------------------------------------------------------------------------------------------------- 26 Al 1 -2.808404501392658e+00 -2.808404502665467e+00 1.27281e-09 9.96583e-10 2 1.018692811833989e+00 1.018692811226198e+00 6.07791e-10 3.18368e-08 3 -9.533824602491232e-01 -9.533824581463726e-01 2.10275e-09 6.10734e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 4.833364994759369e+00 4.833364992649201e+00 2.11017e-09 1.12774e-08 2 -9.295476450813294e-01 -9.295476452848995e-01 2.03570e-10 1.99241e-08 3 3.092747398285123e+00 3.092747395373517e+00 2.91161e-09 1.27092e-08 ----------------------------------------------------------------------------------------------------- 28 Pd 1 2.463889401554748e-01 2.463889370974973e-01 3.05798e-09 2.55520e-08 2 5.302467727526874e+00 5.302467724590261e+00 2.93661e-09 6.85703e-09 3 3.849608837271158e+00 3.849608819461352e+00 1.78098e-08 7.81718e-08 * ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.669252598559026e+00 -1.669252598887884e+00 3.28857e-10 5.74811e-09 2 5.617203487424232e+00 5.617203486690641e+00 7.33591e-10 5.07495e-09 3 5.526307881615744e-02 5.526307882398862e-02 7.83118e-12 3.85426e-08 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -1.031733585972702e+00 -1.031733596148200e+00 1.01755e-08 3.83302e-08 2 -1.819258292482199e+00 -1.819258299669886e+00 7.18769e-09 4.61214e-08 3 3.239535064552851e+00 3.239535064438563e+00 1.14289e-10 1.89823e-08 ----------------------------------------------------------------------------------------------------- 31 Mn 1 3.051201494289193e+00 3.051201493835830e+00 4.53363e-10 7.87939e-09 2 8.223664298102058e+00 8.223664297498040e+00 6.04018e-10 1.00117e-08 3 7.770793592295111e-02 7.770793831996305e-02 2.39701e-09 6.29149e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 2.486344554104835e+00 2.486344552667040e+00 1.43779e-09 8.14820e-09 2 -1.373818313631754e+00 -1.373818310831708e+00 2.80005e-09 5.10818e-09 3 4.688158034451820e-01 4.688158036121400e-01 1.66958e-10 1.61382e-08 ----------------------------------------------------------------------------------------------------- * 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 = 14, direction = 2: |F_model - F_numer| error = --------------------------------- = 2.23186e-07 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.68300e-06 Machine precision = 2.22045e-16 Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.68300e-06 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. 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.