!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 Supported species : Al H Ni 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 = 4.05000019073 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 8.272303326902952e-01 8.272303326991429e-01 8.84770e-12 7.41516e-10 2 6.353019168683444e-01 6.353019169057833e-01 3.74389e-11 2.20230e-10 3 6.705221120184109e-01 6.705221120305361e-01 1.21252e-11 5.12986e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.418256362572361e-01 -4.418256362681194e-01 1.08833e-11 6.70551e-11 2 5.042805212139196e-01 5.042805212377693e-01 2.38497e-11 1.27311e-10 3 8.056773955503298e-01 8.056773955567564e-01 6.42664e-12 2.31460e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.249118187112088e-01 1.249118186898798e-01 2.13291e-11 1.24679e-10 2 9.134885099911895e-01 9.134885099844152e-01 6.77425e-12 6.46362e-10 3 8.093795911814801e-02 8.093795913282037e-02 1.46724e-11 2.75092e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.610408450177879e-01 9.610408449626943e-01 5.50936e-11 3.71291e-11 2 6.386820881686454e-02 6.386820880354795e-02 1.33166e-11 6.52302e-11 3 1.904834006481890e-01 1.904834006173504e-01 3.08386e-11 3.27410e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.151421593423209e-01 3.151421593304952e-01 1.18257e-11 6.37510e-11 2 3.533159794471480e-01 3.533159794117914e-01 3.53567e-11 2.56778e-10 3 7.718066212421546e-01 7.718066212828001e-01 4.06455e-11 1.05256e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.349442953773645e-01 -8.349442953800582e-01 2.69373e-12 9.12967e-11 2 1.385031008202330e-01 1.385031008176844e-01 2.54863e-12 1.20928e-10 3 8.121261327524610e-01 8.121261327753185e-01 2.28575e-11 1.89502e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -1.042757863364211e-01 -1.042757865097558e-01 1.73335e-10 4.11359e-10 2 -2.959721032542972e-01 -2.959721032724757e-01 1.81785e-11 6.43990e-10 3 -1.186713716538471e+00 -1.186713716471511e+00 6.69600e-11 1.59574e-09 * ----------------------------------------------------------------------------------------------------- 8 Al 1 -9.224263527366184e-01 -9.224263527379349e-01 1.31650e-12 8.13498e-11 2 -8.274687261860426e-01 -8.274687262167231e-01 3.06805e-11 3.67818e-11 3 9.372682826307056e-02 9.372682828869330e-02 2.56227e-11 1.01317e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 3.382463386776289e-01 3.382463386695647e-01 8.06427e-12 7.43391e-11 2 -3.652212510050296e-01 -3.652212510333241e-01 2.82945e-11 7.21140e-11 3 4.477890997316195e-01 4.477890997376149e-01 5.99543e-12 1.62637e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.776751442934510e-01 -1.776751442865345e-01 6.91655e-12 6.77512e-11 2 -4.343722940890342e-01 -4.343722940698196e-01 1.92146e-11 1.52138e-10 3 4.532552247894435e-01 4.532552247994209e-01 9.97746e-12 1.55595e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.960028908926374e-01 -4.960028908735667e-01 1.90706e-11 8.16238e-11 2 -7.304606321514565e-01 -7.304606321535922e-01 2.13574e-12 1.43196e-10 3 5.377612290586365e-01 5.377612290746866e-01 1.60501e-11 4.64022e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 7.258841297687477e-01 7.258841297632217e-01 5.52602e-12 1.31077e-10 2 -4.086102485428713e-01 -4.086102485633825e-01 2.05111e-11 1.65265e-10 3 1.362851398962129e-02 1.362851402692323e-02 3.73019e-11 2.64883e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -4.498512202479899e-01 -4.498512202355279e-01 1.24620e-11 2.21877e-10 2 -6.667835279572899e-01 -6.667835279603382e-01 3.04834e-12 2.14104e-10 3 -1.845540750101345e+00 -1.845540750140820e+00 3.94753e-11 1.49934e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.797444606313647e-01 -4.797444606561971e-01 2.48325e-11 1.96023e-11 2 -3.563885047049158e-01 -3.563885047146459e-01 9.73016e-12 6.86066e-11 3 4.694576398289844e-01 4.694576398529527e-01 2.39684e-11 1.87092e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.605724437482207e+00 1.605724437596046e+00 1.13839e-10 2.35917e-10 2 -4.575594735860891e-01 -4.575594735353583e-01 5.07308e-11 1.94156e-10 3 4.087905897392895e-01 4.087905897507180e-01 1.14285e-11 3.25919e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -4.609607887281978e-02 -4.609607878647622e-02 8.63436e-11 2.64466e-10 2 1.259048357202394e+00 1.259048357133617e+00 6.87779e-11 2.45721e-10 3 4.145055845715750e-01 4.145055845540993e-01 1.74757e-11 8.37466e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 6.739940417783096e-01 6.739940417762595e-01 2.05003e-12 5.73538e-11 2 7.125368411571742e-01 7.125368411465705e-01 1.06037e-11 1.03532e-10 3 -2.640223512445136e-01 -2.640223512418280e-01 2.68563e-12 1.68126e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.699176194258905e-01 1.699176194083526e-01 1.75378e-11 7.19867e-11 2 5.759011000069294e-01 5.759011000782586e-01 7.13292e-11 9.29631e-11 3 -7.781078759972793e-01 -7.781078759932150e-01 4.06430e-12 2.28996e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.932507797612969e-01 1.932507798693288e-01 1.08032e-10 2.22782e-10 2 4.076859379068260e-01 4.076859379321755e-01 2.53495e-11 9.62526e-11 3 -3.702503996965689e-01 -3.702503996587219e-01 3.78470e-11 9.16228e-10 * ----------------------------------------------------------------------------------------------------- 20 Al 1 7.183657666114683e-01 7.183657666250605e-01 1.35921e-11 8.46163e-11 2 1.917624964746932e-01 1.917624964831772e-01 8.48407e-12 2.31285e-10 3 -7.055169656803338e-01 -7.055169657215108e-01 4.11770e-11 8.11486e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -8.132229192408200e-01 -8.132229192310720e-01 9.74798e-12 3.00465e-10 2 4.735078903151035e-01 4.735078903332253e-01 1.81218e-11 2.38899e-10 3 5.576630328888450e-01 5.576630328776916e-01 1.11534e-11 3.55096e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 -3.711562792623906e-01 -3.711562792629070e-01 5.16365e-13 4.10261e-10 2 8.969295671014212e-01 8.969295670978735e-01 3.54772e-12 2.27738e-10 3 8.765147382113475e-01 8.765147381622213e-01 4.91263e-11 5.58921e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -8.450649700449260e-01 -8.450649700613997e-01 1.64737e-11 1.83633e-10 2 6.806124790836605e-01 6.806124790858308e-01 2.17026e-12 1.60930e-10 3 -7.889116076665746e-01 -7.889116076573741e-01 9.20053e-12 7.77380e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.760872385924458e-01 1.760872386344689e-01 4.20230e-11 8.84526e-11 2 1.839605536106118e-01 1.839605537120867e-01 1.01475e-10 2.33571e-10 3 -7.691284623532758e-01 -7.691284623617841e-01 8.50831e-12 1.04961e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 2.295138227924894e-01 2.295138227792545e-01 1.32349e-11 3.27002e-10 2 -5.338374349534448e-01 -5.338374349767472e-01 2.33024e-11 4.34587e-10 3 3.103469276210969e-01 3.103469276476264e-01 2.65295e-11 1.80057e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -3.342735435533659e-01 -3.342735435270070e-01 2.63589e-11 4.03615e-10 2 6.841577729980816e-02 6.841577732300261e-02 2.31944e-11 1.06369e-10 3 -2.664069838009989e-01 -2.664069838214632e-01 2.04644e-11 3.73336e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 6.478709488216008e-02 6.478709480907634e-02 7.30837e-11 2.27406e-10 2 -8.229514925139219e-01 -8.229514924976962e-01 1.62257e-11 2.25018e-10 3 -3.319571168660697e-01 -3.319571168708623e-01 4.79261e-12 3.24928e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 4.677918026752159e-01 4.677918026186108e-01 5.66051e-11 1.55934e-10 2 -4.614048549030470e-01 -4.614048548827730e-01 2.02740e-11 1.07828e-10 3 -6.386772111055805e-01 -6.386772110971626e-01 8.41793e-12 4.68920e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -3.764645258926493e-01 -3.764645258688520e-01 2.37973e-11 3.60234e-10 2 -6.792166061472118e-01 -6.792166062466162e-01 9.94044e-11 2.50971e-10 3 6.943510980179344e-01 6.943510980131411e-01 4.79328e-12 1.18518e-09 * ----------------------------------------------------------------------------------------------------- 30 Al 1 -5.351915998508382e-01 -5.351915998224493e-01 2.83888e-11 2.16671e-10 2 -2.129215303612937e-01 -2.129215303568550e-01 4.43873e-12 1.78758e-10 3 3.261010816545391e-01 3.261010816502299e-01 4.30916e-12 2.48120e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -4.801013362542891e-01 -4.801013362924478e-01 3.81587e-11 3.94937e-11 2 -4.213715292328630e-01 -4.213715292628577e-01 2.99947e-11 1.42310e-10 3 -5.456569136179490e-01 -5.456569136094618e-01 8.48721e-12 2.43372e-09 * ----------------------------------------------------------------------------------------------------- 32 Al 1 1.164288115357093e-01 1.164288115292191e-01 6.49023e-12 1.31646e-10 2 -3.845790277275131e-01 -3.845790277446931e-01 1.71800e-11 6.37539e-10 3 -4.445548550267372e-01 -4.445548550683845e-01 4.16473e-11 4.16143e-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 = 12, direction = 3: |F_model - F_numer| error = ----------------------- = 2.73705e-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 = H | a0 = 2.39250087738 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.843096117437152e+00 1.843096117428477e+00 8.67506e-12 1.85491e-10 2 9.955371294010557e-01 9.955371293287857e-01 7.22700e-11 3.77420e-10 3 1.550180561886439e+00 1.550180561879067e+00 7.37232e-12 2.34591e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 -2.464089973880692e-01 -2.464089973919100e-01 3.84079e-12 1.22284e-10 2 -5.427585845573220e-01 -5.427585845658031e-01 8.48110e-12 1.04684e-10 3 4.233841310500877e-01 4.233841311545689e-01 1.04481e-10 1.62469e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -9.184367610752595e-01 -9.184367610099371e-01 6.53224e-11 2.72057e-10 2 1.255687659851378e+00 1.255687659868713e+00 1.73352e-11 1.21292e-10 3 -3.143562005492751e-01 -3.143562005517882e-01 2.51310e-12 1.04623e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 2.158612174573559e-01 2.158612174509177e-01 6.43818e-12 2.94514e-10 2 -8.874824917272106e-01 -8.874824917244444e-01 2.76623e-12 1.86413e-10 3 -7.639463200761969e-01 -7.639463200683220e-01 7.87492e-12 2.52773e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 1.411538887212654e+00 1.411538887216905e+00 4.25149e-12 1.55695e-11 2 1.466637426064585e+00 1.466637426054938e+00 9.64739e-12 1.05118e-10 3 1.724676010393527e+00 1.724676010392641e+00 8.86402e-13 8.83553e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -2.078045816404611e+00 -2.078045816417701e+00 1.30904e-11 1.29226e-10 2 -1.321028268820654e+00 -1.321028268827316e+00 6.66267e-12 8.35272e-11 3 1.441925759105158e+00 1.441925759094122e+00 1.10356e-11 5.41893e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -1.635016052958750e+00 -1.635016053025923e+00 6.71732e-11 2.01825e-10 2 1.875642367849966e+00 1.875642367850054e+00 8.79297e-14 8.87757e-11 3 -7.275610687439868e-01 -7.275610687292737e-01 1.47131e-11 6.59971e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 6.902632307991156e-01 6.902632307911698e-01 7.94576e-12 6.37243e-10 2 -8.626361801340163e-01 -8.626361801331103e-01 9.06053e-13 2.12858e-10 3 -5.483444170134617e-01 -5.483444170099944e-01 3.46734e-12 3.25402e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 1.497881372633147e+00 1.497881372537961e+00 9.51856e-11 3.55734e-10 2 1.188791187561554e-01 1.188791186743600e-01 8.17954e-11 2.37298e-09 * 3 1.248902706281687e+00 1.248902706263082e+00 1.86053e-11 1.10776e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 4.323477411303342e-01 4.323477410706418e-01 5.96924e-11 1.42224e-09 * 2 -1.277818080009699e+00 -1.277818079999925e+00 9.77396e-12 4.19584e-11 3 1.177262453172661e-01 1.177262452500924e-01 6.71736e-11 4.28812e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -2.529416906021972e-01 -2.529416905505591e-01 5.16381e-11 9.43841e-10 2 2.422921891171078e-01 2.422921892035837e-01 8.64758e-11 3.54207e-10 3 -5.002527376772636e-01 -5.002527376586053e-01 1.86583e-11 3.54449e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 5.324743642740316e-01 5.324743642575219e-01 1.65097e-11 1.17735e-10 2 -7.178056705983944e-01 -7.178056706382234e-01 3.98290e-11 2.42625e-10 3 4.722994551787968e-01 4.722994552006540e-01 2.18572e-11 2.33882e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 5.468369663185255e-02 5.468369663430502e-02 2.45248e-12 1.31146e-10 2 1.271517330482469e+00 1.271517330518656e+00 3.61868e-11 3.36468e-10 3 5.445905064108338e-01 5.445905064041593e-01 6.67455e-12 3.54273e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.804984488692038e+00 -1.804984488683425e+00 8.61244e-12 7.67488e-11 2 -8.218533419267418e-01 -8.218533419222033e-01 4.53848e-12 2.89196e-11 3 2.167551965566191e+00 2.167551965569495e+00 3.30358e-12 1.27812e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 -1.097541674141940e+00 -1.097541674129909e+00 1.20304e-11 2.05124e-09 * 2 1.006592399369576e+00 1.006592399405581e+00 3.60048e-11 5.71617e-10 3 -4.975960950371517e-01 -4.975960950812377e-01 4.40860e-11 1.84387e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 1.122150154684185e+00 1.122150154711759e+00 2.75742e-11 1.82573e-10 2 -1.844120191816866e+00 -1.844120191808847e+00 8.01914e-12 4.79311e-09 * 3 -1.062170841649013e+00 -1.062170841648037e+00 9.76108e-13 8.25181e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 2.219070001322304e+00 2.219070001330065e+00 7.76090e-12 1.02776e-10 2 8.939135036068496e-01 8.939135036042627e-01 2.58693e-12 3.64306e-11 3 1.175987356790386e+00 1.175987356776818e+00 1.35676e-11 2.01506e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 -8.030234121539082e-03 -8.030234129599294e-03 8.06021e-12 1.49023e-10 2 -4.883391035500728e-01 -4.883391036269700e-01 7.68972e-11 3.34161e-10 3 8.746715470856684e-01 8.746715470939530e-01 8.28460e-12 4.67549e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.097345898367709e+00 -1.097345898375984e+00 8.27560e-12 6.31413e-11 2 1.344661287406631e+00 1.344661287398062e+00 8.56892e-12 2.31028e-10 3 -1.977163333525997e+00 -1.977163333525989e+00 8.21565e-15 1.10823e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 1.393281606596517e+00 1.393281606625367e+00 2.88507e-11 2.57874e-11 2 -5.730138915238159e-01 -5.730138915611543e-01 3.73385e-11 1.32305e-10 3 -9.596766298828718e-01 -9.596766299110777e-01 2.82059e-11 8.51444e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 3.209653949527870e-01 3.209653949715141e-01 1.87271e-11 6.78150e-11 2 1.188572073037059e+00 1.188572073072807e+00 3.57472e-11 3.88037e-10 3 2.125285812918072e-01 2.125285813225916e-01 3.07843e-11 1.50513e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -8.244791541068055e-01 -8.244791540999462e-01 6.85929e-12 5.00677e-11 2 -3.711781929901882e-01 -3.711781930568193e-01 6.66311e-11 4.17369e-10 3 1.788422704934067e+00 1.788422704939358e+00 5.29088e-12 1.10573e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.477594428842090e+00 -1.477594428857476e+00 1.53861e-11 8.02800e-11 2 1.812133753363697e+00 1.812133753377265e+00 1.35683e-11 8.92031e-11 3 -1.574260430939194e+00 -1.574260430940257e+00 1.06315e-12 2.76773e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 1.233446297797251e+00 1.233446297810604e+00 1.33531e-11 1.36034e-10 2 5.440201289720575e-02 5.440201292914364e-02 3.19379e-11 1.11889e-10 3 -1.280971539880377e+00 -1.280971539872722e+00 7.65521e-12 9.20611e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -4.128500792967044e-02 -4.128500787455296e-02 5.51175e-11 1.09812e-10 2 9.943336919574204e-01 9.943336919525867e-01 4.83369e-12 4.05953e-10 3 4.400597859968654e-01 4.400597859821845e-01 1.46809e-11 7.54730e-12 ----------------------------------------------------------------------------------------------------- 26 H 1 -5.727926956443639e-01 -5.727926956502402e-01 5.87630e-12 2.20020e-10 2 -8.042192620147469e-01 -8.042192620103600e-01 4.38694e-12 5.12269e-11 3 7.137597613588336e-01 7.137597613335485e-01 2.52851e-11 2.94842e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -3.334026705028082e-01 -3.334026705026354e-01 1.72751e-13 3.15011e-10 2 -3.660759296717354e-01 -3.660759296649715e-01 6.76392e-12 1.79948e-10 3 -1.274908225553596e+00 -1.274908225573441e+00 1.98450e-11 9.70231e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 1.568200100112410e+00 1.568200100111955e+00 4.55636e-13 2.74192e-10 2 -7.821541430227812e-01 -7.821541430105269e-01 1.22543e-11 9.24105e-10 3 -1.151744916694427e+00 -1.151744916716167e+00 2.17395e-11 6.12287e-09 * ----------------------------------------------------------------------------------------------------- 29 H 1 7.268428675663151e-01 7.268428675907710e-01 2.44559e-11 1.95310e-10 2 3.452285054687190e-01 3.452285054810633e-01 1.23442e-11 2.92971e-10 3 4.477935282369577e-01 4.477935281970498e-01 3.99079e-11 3.35484e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -2.758969946426365e+00 -2.758969946429063e+00 2.69784e-12 5.36714e-09 * 2 -1.299399784819683e+00 -1.299399784794380e+00 2.53033e-11 2.97422e-11 3 1.133867606525607e+00 1.133867606525264e+00 3.43281e-13 2.51626e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.892317466757462e+00 -1.892317466754640e+00 2.82196e-12 8.18954e-11 2 -9.609689014625717e-01 -9.609689014831542e-01 2.05824e-11 1.40907e-10 3 -1.583446038016254e+00 -1.583446038039523e+00 2.32689e-11 9.04186e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 1.777489933354266e+00 1.777489933350951e+00 3.31513e-12 1.29635e-10 2 -9.451784299833745e-01 -9.451784299910345e-01 7.65998e-12 4.85311e-10 3 -2.261929418171111e+00 -2.261929418211567e+00 4.04561e-11 1.44557e-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 = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 1.33505e-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 = Ni | a0 = 3.52000045776 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.043233282384050e+00 1.043233282394639e+00 1.05893e-11 2.26352e-11 2 9.785370164364255e-01 9.785370164649300e-01 2.85044e-11 4.67605e-11 3 8.428729409093126e-01 8.428729409102935e-01 9.80882e-13 1.80733e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.015350823800274e-01 3.015350823897876e-01 9.76019e-12 1.82462e-10 2 -6.151019781069915e-01 -6.151019780973315e-01 9.66005e-12 1.06162e-09 3 -9.268980084897798e-01 -9.268980084605336e-01 2.92462e-11 3.30530e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -2.651295801129216e-01 -2.651295801120248e-01 8.96838e-13 7.65905e-11 2 -3.518795584098237e+00 -3.518795584062424e+00 3.58131e-11 4.02675e-10 3 -1.725099109188514e+00 -1.725099109221613e+00 3.30989e-11 8.30024e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.047128130040240e+00 -1.047128130048192e+00 7.95231e-12 1.54551e-10 2 2.421928277848953e+00 2.421928277814274e+00 3.46789e-11 3.66693e-10 3 -7.399140880054760e-01 -7.399140879343217e-01 7.11543e-11 1.96356e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -8.371001265944529e-01 -8.371001266021760e-01 7.72316e-12 2.08829e-10 2 6.563560767328449e-01 6.563560767138478e-01 1.89971e-11 1.96712e-10 3 1.116846538060701e+00 1.116846538049720e+00 1.09812e-11 1.98216e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -8.357799541618350e-01 -8.357799541808126e-01 1.89776e-11 2.83709e-10 2 6.936579163614365e-01 6.936579164260537e-01 6.46172e-11 2.65592e-10 3 1.504827968697472e+00 1.504827968704455e+00 6.98330e-12 2.97496e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -9.036497391233953e-01 -9.036497392010423e-01 7.76470e-11 3.42290e-10 2 1.164050473150636e+00 1.164050473146848e+00 3.78830e-12 7.96607e-11 3 7.253227020789439e-02 7.253227019627480e-02 1.16196e-11 3.19430e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.601097388890740e+00 2.601097388896080e+00 5.34017e-12 5.17037e-10 2 2.868773124914073e+00 2.868773124923869e+00 9.79616e-12 2.57005e-10 3 -6.445943572419075e-01 -6.445943572542034e-01 1.22959e-11 5.79184e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 8.972073220108333e-01 8.972073220119552e-01 1.12188e-12 5.14493e-11 2 -6.666087164126032e-01 -6.666087164027769e-01 9.82636e-12 1.56586e-10 3 4.465661588357147e-01 4.465661588458542e-01 1.01394e-11 6.75397e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -5.940736902721567e-01 -5.940736902385622e-01 3.35946e-11 9.08482e-11 2 -6.527022385961210e-01 -6.527022385864122e-01 9.70879e-12 2.85769e-10 3 5.407046921842075e-01 5.407046921860119e-01 1.80445e-12 2.52563e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 3.312103062925645e-01 3.312103063030197e-01 1.04552e-11 2.13408e-10 2 -9.090101580444491e-01 -9.090101580466771e-01 2.22800e-12 5.85732e-10 3 1.659804031151329e+00 1.659804031132109e+00 1.92200e-11 1.96236e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 2.473746552100799e-01 2.473746551832434e-01 2.68365e-11 5.81946e-10 2 6.923812051713695e-01 6.923812051114263e-01 5.99432e-11 1.71249e-10 3 3.401255251687396e-01 3.401255251496570e-01 1.90825e-11 2.23313e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 9.279096151101596e-02 9.279096152280329e-02 1.17873e-11 4.21744e-10 2 -2.571432632020767e+00 -2.571432632036085e+00 1.53175e-11 2.06557e-10 3 -1.046287900609074e+00 -1.046287900650778e+00 4.17040e-11 1.39059e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.375507176867161e+00 1.375507176878874e+00 1.17126e-11 5.29062e-10 2 2.898027936530959e-01 2.898027937166698e-01 6.35739e-11 6.77408e-09 * 3 -7.580786794463332e-01 -7.580786794468001e-01 4.66849e-13 2.59073e-09 * ----------------------------------------------------------------------------------------------------- 15 Ni 1 -9.453295420397142e-01 -9.453295420087909e-01 3.09233e-11 2.27777e-10 2 -1.486885739689311e+00 -1.486885739683534e+00 5.77649e-12 1.61316e-09 3 1.093442023542055e-01 1.093442024516617e-01 9.74562e-11 1.02589e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -7.981998539103571e-01 -7.981998539440390e-01 3.36819e-11 1.38555e-10 2 1.048679424724950e+00 1.048679424717244e+00 7.70606e-12 5.64474e-10 3 3.132493272059331e+00 3.132493272041363e+00 1.79674e-11 1.07001e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -7.776835672544572e-01 -7.776835672088888e-01 4.55684e-11 8.21531e-10 2 -1.028501331647249e+00 -1.028501331630588e+00 1.66605e-11 4.11712e-10 3 1.166263834944252e+00 1.166263834946964e+00 2.71272e-12 1.27031e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 7.263353010835003e-01 7.263353010994806e-01 1.59803e-11 1.12622e-10 2 3.918367613862551e+00 3.918367613950256e+00 8.77050e-11 2.09661e-10 3 6.347094221573040e-01 6.347094221763266e-01 1.90227e-11 8.59326e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -2.038143253727090e+00 -2.038143253689212e+00 3.78786e-11 7.01832e-10 2 -2.084875657629281e+00 -2.084875657596863e+00 3.24172e-11 5.74039e-10 3 4.742704609072265e-01 4.742704607782989e-01 1.28928e-10 5.63107e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 4.648196694247946e-01 4.648196699291683e-01 5.04374e-10 2.16351e-10 2 -8.751303521628938e-01 -8.751303520511868e-01 1.11707e-10 2.13023e-09 3 -4.917842184815518e-01 -4.917842185960203e-01 1.14468e-10 2.63044e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -3.744837859001681e-01 -3.744837858716971e-01 2.84709e-11 5.87559e-10 2 -1.622227616776001e+00 -1.622227616648019e+00 1.27982e-10 3.96380e-10 3 -1.654457341822951e+00 -1.654457341614928e+00 2.08023e-10 3.69490e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -5.066097882469113e-01 -5.066097882778626e-01 3.09514e-11 1.36660e-09 2 7.589512207263538e-01 7.589512207835926e-01 5.72388e-11 1.60996e-10 3 2.548389314307113e-01 2.548389314419330e-01 1.12217e-11 9.36637e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 4.519594956293101e-02 4.519594953725936e-02 2.56716e-11 2.56213e-08 * 2 6.886284850917836e-01 6.886284850342504e-01 5.75332e-11 3.70468e-10 3 -2.039950500575278e-01 -2.039950500009126e-01 5.66151e-11 6.91514e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.949414910826402e+00 1.949414910809486e+00 1.69167e-11 1.24009e-10 2 3.787162906717486e+00 3.787162906646386e+00 7.11005e-11 3.58682e-09 * 3 7.211138710607166e-01 7.211138713237445e-01 2.63028e-10 2.83050e-09 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.644036384911805e-01 -1.644036384808293e-01 1.03511e-11 2.23170e-10 2 -1.752112685636320e-01 -1.752112685891378e-01 2.55058e-11 3.31270e-10 3 -1.381809791300572e+00 -1.381809791301934e+00 1.36180e-12 1.94678e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.649830352270318e+00 -1.649830352342688e+00 7.23699e-11 2.61575e-10 2 9.380171369505300e-01 9.380171369343001e-01 1.62299e-11 1.64870e-10 3 -1.885572369017512e+00 -1.885572368939829e+00 7.76832e-11 1.85817e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.988345282258151e+00 1.988345282132311e+00 1.25840e-10 3.24530e-10 2 -1.151402840896429e+00 -1.151402840890032e+00 6.39711e-12 6.92838e-10 3 1.117717886599147e+00 1.117717886712087e+00 1.12940e-10 7.97088e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.116465516348992e-01 1.116465516312501e-01 3.64903e-12 4.45099e-11 2 -1.522638982219884e-01 -1.522638983102559e-01 8.82675e-11 2.88693e-09 * 3 -7.468534222944628e-01 -7.468534223046566e-01 1.01937e-11 1.42440e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.323600507805560e+00 1.323600507846987e+00 4.14264e-11 7.27156e-10 2 -1.860456338454867e+00 -1.860456338398643e+00 5.62239e-11 4.09265e-09 * 3 -1.023867219263047e+00 -1.023867219240046e+00 2.30003e-11 7.20146e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.284682895092777e+00 -1.284682895155091e+00 6.23139e-11 1.54966e-10 2 -4.802343016259265e-01 -4.802343015908034e-01 3.51231e-11 2.89578e-09 * 3 3.557213710141285e-01 3.557213710580099e-01 4.38813e-11 3.42950e-09 * ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.241628022205409e+00 -1.241628022215125e+00 9.71667e-12 1.50938e-09 2 -1.889063498360170e-01 -1.889063497807749e-01 5.52421e-11 2.48984e-10 3 -1.440553126200512e+00 -1.440553126180012e+00 2.05009e-11 3.05248e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 7.645415713006730e-01 7.645415712753081e-01 2.53649e-11 2.11231e-10 2 -8.655466695597265e-01 -8.655466695516683e-01 8.05822e-12 1.83181e-09 3 1.790113036768288e-01 1.790113036962436e-01 1.94148e-11 2.85152e-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 = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 1.08510e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al H Ni | a0 = 3.30692123756 | (Configuration in file "config-AlHNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -1.556208067211556e+00 -1.556208067168288e+00 4.32685e-11 6.24918e-11 2 5.007263017436417e-01 5.007263017378220e-01 5.81979e-12 2.91911e-11 3 -1.744906612066795e+00 -1.744906612068623e+00 1.82854e-12 1.11938e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 2.595945427862560e-01 2.595945427885801e-01 2.32409e-12 1.44919e-10 2 3.485120396833669e-01 3.485120396774978e-01 5.86903e-12 4.35747e-11 3 1.088350178213848e-01 1.088350178364682e-01 1.50833e-11 1.83290e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.959503526388413e+00 1.959503526386165e+00 2.24776e-12 2.95683e-10 2 4.661572545896654e-01 4.661572546217232e-01 3.20578e-11 8.96662e-11 3 2.450228766992355e+00 2.450228766884042e+00 1.08312e-10 1.83105e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 -9.880168428649037e-02 -9.880168429322152e-02 6.73114e-12 1.45656e-10 2 -7.866145625960462e-02 -7.866145626651326e-02 6.90864e-12 1.09164e-10 3 -2.981894735506792e-01 -2.981894735668142e-01 1.61351e-11 3.87813e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 4.704182830045929e-02 4.704182829754230e-02 2.91699e-12 2.38134e-10 2 1.627288804376573e-01 1.627288804394842e-01 1.82687e-12 7.22291e-11 3 5.016607330510481e-01 5.016607330760564e-01 2.50083e-11 1.13564e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.166231015972459e-01 -1.166231016316535e-01 3.44075e-11 4.22690e-10 2 6.981286162510647e-02 6.981286167910745e-02 5.40010e-11 1.83724e-10 3 7.201618347985135e-01 7.201618347837733e-01 1.47402e-11 3.85137e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.811753503688309e-01 1.811753507245084e-01 3.55678e-10 1.85013e-09 * 2 4.782173190206270e-01 4.782173189445034e-01 7.61237e-11 3.15554e-09 * 3 3.211556974833392e-01 3.211556980599393e-01 5.76600e-10 1.01621e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 5.303835731082615e-02 5.303835673482531e-02 5.76001e-10 8.50408e-10 2 1.400471681125145e+00 1.400471681139361e+00 1.42164e-11 1.09487e-09 3 -2.701911134734841e-01 -2.701911135235445e-01 5.00604e-11 1.21687e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.795039339403289e+00 -1.795039339405711e+00 2.42251e-12 4.83891e-11 2 -2.231548496201179e+00 -2.231548496248518e+00 4.73386e-11 1.90971e-10 3 -6.546556486299029e-01 -6.546556486269025e-01 3.00038e-12 1.84458e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -7.727344343895176e-01 -7.727344343871474e-01 2.37022e-12 1.40542e-10 2 4.451742800604265e+00 4.451742800597168e+00 7.09743e-12 4.22273e-10 3 -7.646905703025128e+00 -7.646905703051871e+00 2.67431e-11 3.34399e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.052492630224420e+00 -1.052492630210428e+00 1.39924e-11 3.34613e-10 2 -7.439641404476911e+00 -7.439641404540110e+00 6.31992e-11 4.23632e-10 3 5.739278404609198e+00 5.739278404650419e+00 4.12212e-11 3.41906e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 -8.069208052622112e-02 -8.069208052857635e-02 2.35523e-12 3.19603e-10 2 6.544463642022862e-02 6.544463640424555e-02 1.59831e-11 1.41767e-10 3 -1.551295457875522e-01 -1.551295457929402e-01 5.38797e-12 2.90174e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 5.344319287655542e-01 5.344319287251162e-01 4.04380e-11 6.72912e-10 2 -1.747186742526145e-01 -1.747186742760964e-01 2.34819e-11 1.58725e-10 3 1.387888762586156e-01 1.387888762461180e-01 1.24975e-11 7.91775e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.382813374340516e-01 -1.382813374710307e-01 3.69791e-11 4.00091e-10 2 -3.861630815778757e-01 -3.861630815674994e-01 1.03763e-11 1.42595e-10 3 6.317010683309812e-01 6.317010683226814e-01 8.29981e-12 1.47259e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.674715235303173e+00 -1.674715235345837e+00 4.26632e-11 1.81711e-09 * 2 -2.098911124461663e-01 -2.098911126357061e-01 1.89540e-10 1.64008e-10 3 1.163383834390232e-02 1.163383833769975e-02 6.20256e-12 6.12121e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 6.240324148917198e+00 6.240324148892642e+00 2.45555e-11 2.34143e-10 2 2.434172139718302e+00 2.434172139704595e+00 1.37073e-11 9.26647e-10 3 1.568095762836970e+00 1.568095762878090e+00 4.11193e-11 4.47923e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -1.817066981572776e+00 -1.817066981596552e+00 2.37763e-11 3.80292e-10 2 4.301445234601887e-01 4.301445234584294e-01 1.75931e-12 6.16025e-10 3 -1.801731907089218e+00 -1.801731907171248e+00 8.20302e-11 5.82119e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 -4.548399410001226e-01 -4.548399409938791e-01 6.24351e-12 1.22574e-10 2 2.756925242873539e-01 2.756925242374892e-01 4.98647e-11 3.16277e-10 3 -2.692528402356447e-01 -2.692528403588132e-01 1.23169e-10 1.91108e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 -3.586822022550562e+00 -3.586822022599984e+00 4.94222e-11 1.83627e-09 * 2 -4.087495745158708e+00 -4.087495745186122e+00 2.74145e-11 1.25957e-10 3 2.642902280644398e+00 2.642902280669341e+00 2.49423e-11 4.20021e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.075431553547439e+00 -2.075431553584303e+00 3.68638e-11 8.60134e-11 2 -1.737302417635891e+00 -1.737302417628921e+00 6.96998e-12 1.45435e-10 3 -3.418985518625950e-01 -3.418985518502507e-01 1.23443e-11 3.24953e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.659659293276397e+00 1.659659293373521e+00 9.71239e-11 1.29883e-09 2 -2.395246979084880e-01 -2.395246978854976e-01 2.29904e-11 4.84783e-10 3 -2.566698494627194e+00 -2.566698494540148e+00 8.70464e-11 2.36799e-09 * ----------------------------------------------------------------------------------------------------- 22 H 1 -7.441470082555364e-02 -7.441470085413066e-02 2.85770e-11 1.96432e-10 2 -3.179028439114832e-01 -3.179028439146165e-01 3.13327e-12 6.00423e-10 3 -3.245554550546539e-01 -3.245554550414527e-01 1.32012e-11 3.71585e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 1.204335350549691e-01 1.204335350811525e-01 2.61833e-11 1.68170e-10 2 -9.074671966110791e-03 -9.074671954824740e-03 1.12861e-11 2.01435e-10 3 -6.119283859398967e-01 -6.119283860781860e-01 1.38289e-10 2.42778e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 4.602967436464644e+00 4.602967436484849e+00 2.02052e-11 3.23108e-10 2 4.267727537352509e+00 4.267727537524254e+00 1.71745e-10 4.58965e-10 3 1.625953981834655e+00 1.625953981866955e+00 3.23002e-11 1.53763e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.299032361344189e-01 -3.299032361230843e-01 1.13347e-11 1.32944e-10 2 5.070542886931786e-02 5.070542889482921e-02 2.55113e-11 1.64139e-10 3 2.926771924246847e-01 2.926771924079715e-01 1.67132e-11 1.69481e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -2.030894308684854e+00 -2.030894308639681e+00 4.51723e-11 4.99429e-10 2 3.380806813455453e-01 3.380806813850128e-01 3.94675e-11 2.61413e-09 * 3 -1.225765673884965e+00 -1.225765673852469e+00 3.24958e-11 1.99837e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.532400135988911e+00 2.532400135868317e+00 1.20593e-10 6.73165e-10 2 2.318658690168301e+00 2.318658690169074e+00 7.73159e-13 1.92934e-10 3 -8.790762357308531e-01 -8.790762357025147e-01 2.83384e-11 4.71188e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.147253829053538e+00 -1.147253829061995e+00 8.45746e-12 2.44732e-10 2 -1.337707763289282e-01 -1.337707763218602e-01 7.06801e-12 2.61099e-10 3 9.375906867170156e-01 9.375906866934715e-01 2.35442e-11 4.63615e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 1.168085059697144e-01 1.168085059709175e-01 1.20311e-12 3.56601e-10 2 -1.506360196298395e-02 -1.506360197471472e-02 1.17308e-11 1.17718e-10 3 3.706755300028994e-03 3.706755291181348e-03 8.84765e-12 3.48964e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.335697849986448e+00 -1.335697849922613e+00 6.38356e-11 1.56960e-10 2 -9.555331790905336e-01 -9.555331790751537e-01 1.53799e-11 3.18191e-10 3 3.003246999081469e-01 3.003246999180900e-01 9.94305e-12 1.77430e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -4.966097372693359e-01 -4.966097372878759e-01 1.85399e-11 7.57871e-10 2 3.532465872213562e-01 3.532465873004411e-01 7.90850e-11 3.01638e-10 3 -1.270286492619368e+00 -1.270286492586201e+00 3.31661e-11 7.36284e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 2.327143481408842e+00 2.327143481395589e+00 1.32525e-11 1.53224e-10 2 -3.959497284950996e-01 -3.959497285241534e-01 2.90539e-11 3.07101e-10 3 2.066476536222693e+00 2.066476536222158e+00 5.34239e-13 1.11935e-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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 1.08601e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.08601e-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 1.08601e-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.