Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2019-07-11 05:33:01) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 4.050000190734863 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 8.272303326902947e-01 8.272303326845295e-01 5.76517e-12 1.24554e-10 2 6.353019168683453e-01 6.353019168686085e-01 2.63234e-13 2.12014e-10 3 6.705221120184111e-01 6.705221119912776e-01 2.71334e-11 1.15081e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.418256362572303e-01 -4.418256362671418e-01 9.91146e-12 1.87907e-10 2 5.042805212139140e-01 5.042805212059405e-01 7.97351e-12 1.67774e-10 3 8.056773955503341e-01 8.056773955453099e-01 5.02420e-12 1.48025e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.249118187112094e-01 1.249118187280035e-01 1.67941e-11 1.43377e-10 2 9.134885099911924e-01 9.134885099792329e-01 1.19594e-11 5.44980e-11 3 8.093795911814827e-02 8.093795911978337e-02 1.63509e-12 4.35279e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.610408450177889e-01 9.610408450265749e-01 8.78608e-12 5.05943e-11 2 6.386820881686335e-02 6.386820881307631e-02 3.78704e-12 2.67859e-10 3 1.904834006481881e-01 1.904834007017369e-01 5.35488e-11 4.01975e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.151421593423152e-01 3.151421593556977e-01 1.33826e-11 3.21792e-11 2 3.533159794471550e-01 3.533159794098454e-01 3.73097e-11 4.82407e-11 3 7.718066212421533e-01 7.718066212282652e-01 1.38881e-11 1.73951e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.349442953773628e-01 -8.349442953529903e-01 2.43725e-11 2.98578e-10 2 1.385031008202334e-01 1.385031008444818e-01 2.42484e-11 1.20535e-10 3 8.121261327524596e-01 8.121261327512255e-01 1.23412e-12 1.32907e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 -1.042757863364224e-01 -1.042757863560080e-01 1.95856e-11 8.95324e-10 2 -2.959721032542945e-01 -2.959721032691149e-01 1.48204e-11 3.87180e-11 3 -1.186713716538458e+00 -1.186713716540509e+00 2.05125e-12 3.83024e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -9.224263527366319e-01 -9.224263527531500e-01 1.65181e-11 1.67003e-10 2 -8.274687261860391e-01 -8.274687261675722e-01 1.84669e-11 3.97532e-09 * 3 9.372682826307339e-02 9.372682826032519e-02 2.74820e-12 1.72339e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 3.382463386776310e-01 3.382463386811329e-01 3.50192e-12 1.91926e-10 2 -3.652212510050244e-01 -3.652212510066191e-01 1.59472e-12 1.07909e-10 3 4.477890997316257e-01 4.477890997349127e-01 3.28698e-12 3.31008e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.776751442934494e-01 -1.776751442946729e-01 1.22347e-12 2.85050e-11 2 -4.343722940890373e-01 -4.343722940844144e-01 4.62297e-12 2.64324e-11 3 4.532552247894486e-01 4.532552248047345e-01 1.52858e-11 1.79964e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.960028908926312e-01 -4.960028908788525e-01 1.37786e-11 1.57510e-11 2 -7.304606321514524e-01 -7.304606321835337e-01 3.20813e-11 5.84322e-10 3 5.377612290586389e-01 5.377612290555409e-01 3.09797e-12 4.96941e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 7.258841297687502e-01 7.258841297267923e-01 4.19579e-11 7.24609e-11 2 -4.086102485428776e-01 -4.086102485634683e-01 2.05906e-11 1.50940e-10 3 1.362851398961654e-02 1.362851400069478e-02 1.10782e-11 2.88857e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -4.498512202479844e-01 -4.498512202611292e-01 1.31448e-11 2.49493e-10 2 -6.667835279572828e-01 -6.667835279616509e-01 4.36806e-12 1.23023e-10 3 -1.845540750101327e+00 -1.845540750104690e+00 3.36287e-12 1.84168e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.797444606313668e-01 -4.797444606406348e-01 9.26798e-12 1.23699e-10 2 -3.563885047049193e-01 -3.563885047114730e-01 6.55370e-12 1.05078e-10 3 4.694576398289882e-01 4.694576398283263e-01 6.61915e-13 4.47089e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.605724437482202e+00 1.605724437492986e+00 1.07849e-11 2.64674e-10 2 -4.575594735860697e-01 -4.575594735703401e-01 1.57296e-11 3.95566e-10 3 4.087905897392828e-01 4.087905897793658e-01 4.00830e-11 1.44313e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -4.609607887282530e-02 -4.609607881950745e-02 5.33179e-11 1.17199e-10 2 1.259048357202380e+00 1.259048357170482e+00 3.18974e-11 3.02305e-10 3 4.145055845715631e-01 4.145055845457448e-01 2.58183e-11 1.54823e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 6.739940417783061e-01 6.739940417788491e-01 5.43010e-13 5.07280e-11 2 7.125368411571720e-01 7.125368411680968e-01 1.09248e-11 3.18413e-10 3 -2.640223512445150e-01 -2.640223512332424e-01 1.12726e-11 7.96378e-09 * ----------------------------------------------------------------------------------------------------- 18 Al 1 1.699176194259024e-01 1.699176194249024e-01 1.00001e-12 3.16564e-11 2 5.759011000069331e-01 5.759011000845435e-01 7.76105e-11 2.04077e-10 3 -7.781078759972778e-01 -7.781078759903030e-01 6.97487e-12 5.12859e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.932507797613012e-01 1.932507797305103e-01 3.07910e-11 6.34389e-09 * 2 4.076859379068245e-01 4.076859379089093e-01 2.08483e-12 4.26423e-11 3 -3.702503996965658e-01 -3.702503997889457e-01 9.23800e-11 5.56357e-09 * ----------------------------------------------------------------------------------------------------- 20 Al 1 7.183657666114656e-01 7.183657666089388e-01 2.52676e-12 1.06898e-10 2 1.917624964746946e-01 1.917624965187956e-01 4.41009e-11 1.10389e-10 3 -7.055169656803321e-01 -7.055169657235768e-01 4.32447e-11 8.73549e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -8.132229192408155e-01 -8.132229192683008e-01 2.74853e-11 3.68490e-11 2 4.735078903151060e-01 4.735078903244646e-01 9.35862e-12 1.89180e-10 3 5.576630328888383e-01 5.576630328207860e-01 6.80523e-11 1.00417e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 -3.711562792623935e-01 -3.711562792665679e-01 4.17438e-12 3.10287e-09 * 2 8.969295671014136e-01 8.969295671057335e-01 4.31988e-12 1.04563e-10 3 8.765147382113445e-01 8.765147381419394e-01 6.94051e-11 7.24884e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -8.450649700449246e-01 -8.450649700499302e-01 5.00555e-12 1.60270e-10 2 6.806124790836620e-01 6.806124790852448e-01 1.58284e-12 1.27452e-10 3 -7.889116076665764e-01 -7.889116076445998e-01 2.19766e-11 8.88464e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.760872385924394e-01 1.760872385879999e-01 4.43950e-12 2.93260e-09 * 2 1.839605536106109e-01 1.839605536236583e-01 1.30474e-11 1.96964e-10 3 -7.691284623532845e-01 -7.691284623281335e-01 2.51510e-11 1.24861e-09 * ----------------------------------------------------------------------------------------------------- 25 Al 1 2.295138227924917e-01 2.295138227557309e-01 3.67607e-11 1.12886e-10 2 -5.338374349534443e-01 -5.338374351349395e-01 1.81495e-10 2.87402e-10 3 3.103469276210936e-01 3.103469276396653e-01 1.85716e-11 3.94484e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -3.342735435533675e-01 -3.342735435490331e-01 4.33437e-12 2.52210e-10 2 6.841577729981337e-02 6.841577731864547e-02 1.88321e-11 5.29987e-10 3 -2.664069838010150e-01 -2.664069837909339e-01 1.00811e-11 4.98800e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 6.478709488215867e-02 6.478709485263168e-02 2.95270e-11 2.05890e-10 2 -8.229514925139327e-01 -8.229514924970869e-01 1.68459e-11 5.90836e-10 3 -3.319571168660652e-01 -3.319571168756602e-01 9.59499e-12 1.33697e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 4.677918026752107e-01 4.677918026647412e-01 1.04695e-11 4.65717e-10 2 -4.614048549030434e-01 -4.614048548919794e-01 1.10641e-11 5.85887e-11 3 -6.386772111055793e-01 -6.386772111118261e-01 6.24678e-12 7.81520e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -3.764645258926576e-01 -3.764645258774262e-01 1.52314e-11 8.98520e-11 2 -6.792166061472209e-01 -6.792166061072176e-01 4.00033e-11 3.76332e-10 3 6.943510980179308e-01 6.943510980400251e-01 2.20943e-11 1.40985e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -5.351915998508371e-01 -5.351915998629532e-01 1.21161e-11 2.12017e-11 2 -2.129215303613020e-01 -2.129215303741804e-01 1.28784e-11 1.43456e-10 3 3.261010816545317e-01 3.261010816801109e-01 2.55792e-11 1.54008e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -4.801013362542901e-01 -4.801013362552708e-01 9.80660e-13 1.06112e-10 2 -4.213715292328610e-01 -4.213715292382962e-01 5.43521e-12 7.64445e-09 * 3 -5.456569136179453e-01 -5.456569136191913e-01 1.24600e-12 2.46333e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.164288115357235e-01 1.164288115268784e-01 8.84508e-12 2.14865e-10 2 -3.845790277275117e-01 -3.845790277991406e-01 7.16289e-11 1.18355e-09 * 3 -4.445548550267296e-01 -4.445548549898839e-01 3.68457e-11 1.16426e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 16, direction = 1: |F_model - F_numer| error = ----------------------- = 1.15667e-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 = 2.392500877380371 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.843096117437151e+00 1.843096117432985e+00 4.16644e-12 1.27099e-10 2 9.955371294010559e-01 9.955371294588423e-01 5.77864e-11 4.09092e-10 3 1.550180561886441e+00 1.550180561866077e+00 2.03639e-11 1.03133e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 -2.464089973880679e-01 -2.464089973846107e-01 3.45723e-12 3.19064e-10 2 -5.427585845573212e-01 -5.427585845634737e-01 6.15252e-12 5.81841e-11 3 4.233841310500935e-01 4.233841309893434e-01 6.07502e-11 7.93404e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -9.184367610752595e-01 -9.184367610723699e-01 2.88958e-12 6.58339e-11 2 1.255687659851381e+00 1.255687659833791e+00 1.75899e-11 4.91766e-10 3 -3.143562005492736e-01 -3.143562005694481e-01 2.01745e-11 5.21406e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 2.158612174573618e-01 2.158612174357253e-01 2.16366e-11 5.61700e-10 2 -8.874824917272077e-01 -8.874824917411718e-01 1.39641e-11 4.33448e-11 3 -7.639463200761983e-01 -7.639463200765059e-01 3.07532e-13 9.67182e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 1.411538887212657e+00 1.411538887222730e+00 1.00735e-11 8.63645e-11 2 1.466637426064588e+00 1.466637426061673e+00 2.91567e-12 1.76159e-09 * 3 1.724676010393524e+00 1.724676010435140e+00 4.16160e-11 1.96194e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -2.078045816404612e+00 -2.078045816412100e+00 7.48734e-12 4.48006e-11 2 -1.321028268820657e+00 -1.321028268819839e+00 8.18234e-13 1.56771e-10 3 1.441925759105159e+00 1.441925759087593e+00 1.75662e-11 4.19600e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -1.635016052958751e+00 -1.635016053005162e+00 4.64111e-11 1.06072e-09 2 1.875642367849967e+00 1.875642367829152e+00 2.08153e-11 1.36728e-10 3 -7.275610687439855e-01 -7.275610687551022e-01 1.11167e-11 2.11989e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 6.902632307991128e-01 6.902632308047281e-01 5.61529e-12 2.21064e-10 2 -8.626361801340146e-01 -8.626361800926422e-01 4.13723e-11 4.47513e-11 3 -5.483444170134625e-01 -5.483444168935848e-01 1.19878e-10 3.82562e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 1.497881372633144e+00 1.497881372712339e+00 7.91955e-11 3.03140e-10 2 1.188791187561552e-01 1.188791187719050e-01 1.57498e-11 4.74582e-10 3 1.248902706281684e+00 1.248902706284645e+00 2.96096e-12 2.18754e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 4.323477411303390e-01 4.323477411633748e-01 3.30358e-11 2.42498e-10 2 -1.277818080009696e+00 -1.277818080104957e+00 9.52602e-11 3.27513e-10 3 1.177262453172629e-01 1.177262453620287e-01 4.47657e-11 6.70141e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -2.529416906021947e-01 -2.529416904681525e-01 1.34042e-10 1.82742e-10 2 2.422921891171032e-01 2.422921890450432e-01 7.20601e-11 3.47445e-10 3 -5.002527376772645e-01 -5.002527377608820e-01 8.36174e-11 2.90778e-09 * ----------------------------------------------------------------------------------------------------- 12 H 1 5.324743642740294e-01 5.324743642555909e-01 1.84385e-11 3.89648e-10 2 -7.178056705983863e-01 -7.178056706270990e-01 2.87127e-11 2.05096e-10 3 4.722994551787914e-01 4.722994552229874e-01 4.41960e-11 5.11729e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 5.468369663185462e-02 5.468369662373377e-02 8.12085e-12 1.31748e-10 2 1.271517330482472e+00 1.271517330462689e+00 1.97835e-11 5.43208e-11 3 5.445905064108409e-01 5.445905064277651e-01 1.69241e-11 6.77451e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.804984488692040e+00 -1.804984488690013e+00 2.02727e-12 3.82412e-11 2 -8.218533419267431e-01 -8.218533419317912e-01 5.04807e-12 8.94136e-11 3 2.167551965566192e+00 2.167551965566490e+00 2.97984e-13 1.50418e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 -1.097541674141946e+00 -1.097541674068681e+00 7.32649e-11 7.53264e-10 2 1.006592399369566e+00 1.006592399355691e+00 1.38753e-11 2.07655e-10 3 -4.975960950371532e-01 -4.975960950715890e-01 3.44358e-11 9.36453e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 1.122150154684178e+00 1.122150154655633e+00 2.85452e-11 2.20824e-10 2 -1.844120191816868e+00 -1.844120191794292e+00 2.25757e-11 3.62348e-10 3 -1.062170841649021e+00 -1.062170841652210e+00 3.18900e-12 8.85507e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 2.219070001322300e+00 2.219070001324951e+00 2.65077e-12 9.73714e-11 2 8.939135036068429e-01 8.939135036150454e-01 8.20255e-12 1.05681e-10 3 1.175987356790384e+00 1.175987356793189e+00 2.80442e-12 4.07936e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 -8.030234121537139e-03 -8.030234102295140e-03 1.92420e-11 2.84031e-10 2 -4.883391035500738e-01 -4.883391035581870e-01 8.11323e-12 2.37933e-10 3 8.746715470856670e-01 8.746715471190691e-01 3.34022e-11 3.29756e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.097345898367710e+00 -1.097345898358149e+00 9.56080e-12 4.06239e-09 * 2 1.344661287406629e+00 1.344661287399244e+00 7.38498e-12 3.60578e-12 3 -1.977163333525992e+00 -1.977163333527934e+00 1.94200e-12 4.31599e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 1.393281606596510e+00 1.393281606609087e+00 1.25764e-11 7.53339e-10 2 -5.730138915238213e-01 -5.730138915217483e-01 2.07301e-12 3.24795e-11 3 -9.596766298828723e-01 -9.596766298965357e-01 1.36634e-11 9.02974e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 3.209653949527845e-01 3.209653949751036e-01 2.23191e-11 9.35117e-11 2 1.188572073037058e+00 1.188572073059170e+00 2.21123e-11 3.24390e-10 3 2.125285812917965e-01 2.125285813213356e-01 2.95391e-11 2.02116e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -8.244791541068066e-01 -8.244791541450607e-01 3.82541e-11 1.16989e-10 2 -3.711781929901858e-01 -3.711781930043376e-01 1.41517e-11 8.68299e-11 3 1.788422704934059e+00 1.788422704944199e+00 1.01403e-11 5.19971e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.477594428842087e+00 -1.477594428843184e+00 1.09646e-12 7.91933e-11 2 1.812133753363695e+00 1.812133753369536e+00 5.84066e-12 1.58027e-11 3 -1.574260430939186e+00 -1.574260430947680e+00 8.49343e-12 5.22560e-09 * ----------------------------------------------------------------------------------------------------- 24 H 1 1.233446297797259e+00 1.233446297744918e+00 5.23406e-11 1.44048e-10 2 5.440201289720838e-02 5.440201289187001e-02 5.33836e-12 9.38344e-10 3 -1.280971539880376e+00 -1.280971539912917e+00 3.25411e-11 1.08085e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -4.128500792966966e-02 -4.128500786589324e-02 6.37764e-11 2.24462e-10 2 9.943336919574162e-01 9.943336920643701e-01 1.06954e-10 3.95609e-10 3 4.400597859968703e-01 4.400597859887455e-01 8.12483e-12 1.60743e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -5.727926956443609e-01 -5.727926956646698e-01 2.03090e-11 2.03288e-10 2 -8.042192620147469e-01 -8.042192620298733e-01 1.51263e-11 3.45045e-09 * 3 7.137597613588317e-01 7.137597613783099e-01 1.94782e-11 5.64955e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -3.334026705028066e-01 -3.334026705405588e-01 3.77522e-11 2.23430e-10 2 -3.660759296717282e-01 -3.660759296618286e-01 9.89958e-12 4.65788e-10 3 -1.274908225553594e+00 -1.274908225559444e+00 5.84999e-12 7.78244e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 1.568200100112405e+00 1.568200100048210e+00 6.41951e-11 3.45606e-10 2 -7.821541430227803e-01 -7.821541430059493e-01 1.68310e-11 1.22072e-10 3 -1.151744916694427e+00 -1.151744916713995e+00 1.95686e-11 3.22395e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 7.268428675663170e-01 7.268428675904517e-01 2.41347e-11 3.01151e-10 2 3.452285054687174e-01 3.452285054779325e-01 9.21513e-12 6.00134e-10 3 4.477935282369565e-01 4.477935282402824e-01 3.32590e-12 6.90417e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -2.758969946426372e+00 -2.758969946444199e+00 1.78271e-11 3.17139e-10 2 -1.299399784819686e+00 -1.299399784805877e+00 1.38094e-11 2.64481e-10 3 1.133867606525617e+00 1.133867606531295e+00 5.67857e-12 7.31057e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.892317466757463e+00 -1.892317466773162e+00 1.56990e-11 7.76781e-11 2 -9.609689014625631e-01 -9.609689014456306e-01 1.69325e-11 1.17319e-10 3 -1.583446038016254e+00 -1.583446038040911e+00 2.46578e-11 1.61055e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 1.777489933354281e+00 1.777489933327230e+00 2.70515e-11 1.18767e-10 2 -9.451784299833756e-01 -9.451784299855363e-01 2.16061e-12 1.85793e-10 3 -2.261929418171110e+00 -2.261929418200448e+00 2.93379e-11 4.04218e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 2.39619e-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 = 3.520000457763672 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.043233282384052e+00 1.043233282380109e+00 3.94351e-12 1.01624e-10 2 9.785370164364322e-01 9.785370164039339e-01 3.24983e-11 7.94630e-11 3 8.428729409093222e-01 8.428729408987001e-01 1.06221e-11 1.70437e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.015350823800330e-01 3.015350823269112e-01 5.31218e-11 1.90066e-10 2 -6.151019781069786e-01 -6.151019781277391e-01 2.07605e-11 1.17245e-10 3 -9.268980084897778e-01 -9.268980084746499e-01 1.51279e-11 9.60622e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -2.651295801129348e-01 -2.651295801458715e-01 3.29367e-11 6.63898e-10 2 -3.518795584098231e+00 -3.518795584097172e+00 1.05871e-12 1.58359e-10 3 -1.725099109188502e+00 -1.725099109187191e+00 1.31051e-12 4.65465e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.047128130040240e+00 -1.047128130072400e+00 3.21596e-11 4.00913e-10 2 2.421928277848951e+00 2.421928277801217e+00 4.77343e-11 1.58885e-10 3 -7.399140880054941e-01 -7.399140879991608e-01 6.33327e-12 7.78629e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -8.371001265944548e-01 -8.371001266008794e-01 6.42464e-12 9.51149e-10 2 6.563560767328356e-01 6.563560767309010e-01 1.93456e-12 1.92450e-10 3 1.116846538060704e+00 1.116846538051703e+00 9.00124e-12 3.24443e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -8.357799541618302e-01 -8.357799541878285e-01 2.59983e-11 2.60583e-10 2 6.936579163614447e-01 6.936579163794663e-01 1.80216e-11 3.64959e-11 3 1.504827968697474e+00 1.504827968758224e+00 6.07496e-11 1.07912e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -9.036497391234015e-01 -9.036497390998164e-01 2.35851e-11 3.65893e-10 2 1.164050473150638e+00 1.164050473197907e+00 4.72684e-11 3.33593e-10 3 7.253227020789185e-02 7.253227016630441e-02 4.15874e-11 1.16608e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.601097388890744e+00 2.601097388906577e+00 1.58336e-11 2.58172e-10 2 2.868773124914069e+00 2.868773124996487e+00 8.24185e-11 2.91394e-10 3 -6.445943572418972e-01 -6.445943572218517e-01 2.00455e-11 1.13411e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 8.972073220108391e-01 8.972073219986486e-01 1.21905e-11 1.43034e-10 2 -6.666087164126006e-01 -6.666087164167391e-01 4.13858e-12 5.00546e-11 3 4.465661588357248e-01 4.465661588247580e-01 1.09668e-11 2.38526e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -5.940736902721653e-01 -5.940736903487653e-01 7.66001e-11 4.74235e-10 2 -6.527022385961129e-01 -6.527022385504478e-01 4.56650e-11 2.10775e-10 3 5.407046921842055e-01 5.407046921859776e-01 1.77214e-12 4.40465e-09 * ----------------------------------------------------------------------------------------------------- 11 Ni 1 3.312103062925478e-01 3.312103063994684e-01 1.06921e-10 9.96540e-10 2 -9.090101580444578e-01 -9.090101579896861e-01 5.47717e-11 6.43894e-11 3 1.659804031151334e+00 1.659804031107837e+00 4.34965e-11 5.34777e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 2.473746552100769e-01 2.473746552579671e-01 4.78903e-11 2.13768e-10 2 6.923812051713732e-01 6.923812051574040e-01 1.39693e-11 1.11758e-11 3 3.401255251687250e-01 3.401255251684771e-01 2.47913e-13 1.56240e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 9.279096151102628e-02 9.279096148821411e-02 2.28122e-11 2.14694e-10 2 -2.571432632020789e+00 -2.571432632043691e+00 2.29021e-11 1.45143e-10 3 -1.046287900609093e+00 -1.046287900600983e+00 8.11040e-12 1.34563e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.375507176867171e+00 1.375507176901844e+00 3.46738e-11 5.83649e-10 2 2.898027936530951e-01 2.898027937366154e-01 8.35204e-11 2.07387e-11 3 -7.580786794463380e-01 -7.580786794758388e-01 2.95008e-11 9.94074e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -9.453295420397164e-01 -9.453295420575022e-01 1.77858e-11 4.04311e-11 2 -1.486885739689318e+00 -1.486885739597634e+00 9.16840e-11 5.98687e-10 3 1.093442023541959e-01 1.093442024011822e-01 4.69863e-11 1.99088e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -7.981998539103617e-01 -7.981998539875150e-01 7.71533e-11 1.12467e-10 2 1.048679424724965e+00 1.048679424707464e+00 1.75004e-11 2.02983e-10 3 3.132493272059349e+00 3.132493272016968e+00 4.23812e-11 4.37615e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -7.776835672544423e-01 -7.776835672279039e-01 2.65384e-11 2.12295e-09 * 2 -1.028501331647249e+00 -1.028501331663195e+00 1.59461e-11 4.85696e-10 3 1.166263834944261e+00 1.166263834962573e+00 1.83118e-11 1.05156e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 7.263353010834932e-01 7.263353011197624e-01 3.62692e-11 5.65548e-10 2 3.918367613862522e+00 3.918367613904936e+00 4.24141e-11 5.44108e-10 3 6.347094221572980e-01 6.347094221552818e-01 2.01617e-12 4.82254e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -2.038143253727112e+00 -2.038143253726617e+00 4.94715e-13 1.13588e-09 2 -2.084875657629289e+00 -2.084875657622333e+00 6.95533e-12 9.43645e-11 3 4.742704609072221e-01 4.742704610915899e-01 1.84368e-10 4.40913e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 4.648196694248002e-01 4.648196694244223e-01 3.77864e-13 1.68891e-09 2 -8.751303521628828e-01 -8.751303521362797e-01 2.66032e-11 2.33469e-10 3 -4.917842184815632e-01 -4.917842185155236e-01 3.39603e-11 3.16735e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -3.744837859001565e-01 -3.744837862433892e-01 3.43233e-10 4.50370e-10 2 -1.622227616775995e+00 -1.622227616801264e+00 2.52687e-11 3.40855e-10 3 -1.654457341822978e+00 -1.654457341731668e+00 9.13105e-11 5.72288e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -5.066097882469190e-01 -5.066097882043430e-01 4.25761e-11 1.25072e-09 2 7.589512207263482e-01 7.589512207203419e-01 6.00631e-12 1.65602e-08 * 3 2.548389314307092e-01 2.548389314860663e-01 5.53571e-11 2.79667e-11 ----------------------------------------------------------------------------------------------------- 23 Ni 1 4.519594956293328e-02 4.519594950918557e-02 5.37477e-11 8.78739e-10 2 6.886284850917831e-01 6.886284851511147e-01 5.93317e-11 4.59922e-10 3 -2.039950500575249e-01 -2.039950500387932e-01 1.87317e-11 1.91016e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.949414910826415e+00 1.949414910794934e+00 3.14813e-11 5.56014e-10 2 3.787162906717507e+00 3.787162906776421e+00 5.89138e-11 5.74771e-10 3 7.211138710607278e-01 7.211138710193629e-01 4.13649e-11 2.01044e-09 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.644036384911653e-01 -1.644036384369406e-01 5.42247e-11 4.28953e-10 2 -1.752112685636373e-01 -1.752112686020143e-01 3.83769e-11 2.54832e-10 3 -1.381809791300539e+00 -1.381809791291291e+00 9.24794e-12 9.10914e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.649830352270290e+00 -1.649830352273956e+00 3.66551e-12 6.52907e-09 * 2 9.380171369505070e-01 9.380171369381061e-01 1.24010e-11 3.55773e-10 3 -1.885572369017480e+00 -1.885572369056470e+00 3.89899e-11 9.07474e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.988345282258133e+00 1.988345282192239e+00 6.58935e-11 5.65796e-11 2 -1.151402840896406e+00 -1.151402840921157e+00 2.47509e-11 1.14961e-10 3 1.117717886599130e+00 1.117717886512150e+00 8.69804e-11 2.51868e-09 * ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.116465516349063e-01 1.116465516202450e-01 1.46613e-11 2.83952e-09 * 2 -1.522638982219989e-01 -1.522638982594601e-01 3.74612e-11 9.63737e-11 3 -7.468534222944671e-01 -7.468534222838910e-01 1.05761e-11 1.31190e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.323600507805556e+00 1.323600507742769e+00 6.27873e-11 3.58406e-10 2 -1.860456338454853e+00 -1.860456338451828e+00 3.02558e-12 3.04844e-10 3 -1.023867219263043e+00 -1.023867219341537e+00 7.84945e-11 1.39718e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.284682895092775e+00 -1.284682895118976e+00 2.62004e-11 2.02081e-10 2 -4.802343016259185e-01 -4.802343016745991e-01 4.86806e-11 2.15159e-10 3 3.557213710141353e-01 3.557213710052078e-01 8.92747e-12 2.05121e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.241628022205411e+00 -1.241628022215376e+00 9.96492e-12 1.77568e-10 2 -1.889063498360155e-01 -1.889063497695052e-01 6.65102e-11 5.06713e-11 3 -1.440553126200514e+00 -1.440553126113964e+00 8.65501e-11 1.42269e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 7.645415713006494e-01 7.645415712858252e-01 1.48241e-11 1.09828e-10 2 -8.655466695597385e-01 -8.655466695884104e-01 2.86720e-11 9.85015e-11 3 1.790113036768008e-01 1.790113037637921e-01 8.69913e-11 7.31636e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 1.18922e-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 = 3.5338559890224133 | (Configuration in file "config-AlHNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 6.938643907200649e-01 6.938643907424941e-01 2.24292e-11 5.63486e-11 2 -1.176276577878303e-01 -1.176276578047946e-01 1.69643e-11 1.98467e-10 3 4.885078649003216e-01 4.885078649057825e-01 5.46097e-12 4.76701e-09 * ----------------------------------------------------------------------------------------------------- 2 H 1 -3.076442626073660e-01 -3.076442626204754e-01 1.31094e-11 8.19880e-11 2 -1.699855072790413e-01 -1.699855073234558e-01 4.44145e-11 1.65834e-10 3 -3.570670747269871e-01 -3.570670747287281e-01 1.74105e-12 4.71603e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -2.353070362992168e-01 -2.353070362943185e-01 4.89833e-12 2.02997e-10 2 1.005290921523497e+00 1.005290921535075e+00 1.15783e-11 1.21905e-10 3 5.407522321464121e-01 5.407522320888154e-01 5.75967e-11 4.05426e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.981488757681413e-01 9.981488757227635e-01 4.53778e-11 2.76978e-10 2 1.211183300217437e+00 1.211183300207991e+00 9.44622e-12 2.39569e-10 3 5.024967339874379e-01 5.024967339595733e-01 2.78646e-11 6.40985e-11 ----------------------------------------------------------------------------------------------------- 5 H 1 -2.642467344698452e-02 -2.642467346375675e-02 1.67722e-11 1.34604e-10 2 7.126787121404425e-03 7.126787120246167e-03 1.15826e-12 3.71366e-10 3 6.102283693528078e-01 6.102283693497637e-01 3.04412e-12 2.42742e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -2.282007933565792e-01 -2.282007933744647e-01 1.78855e-11 3.18950e-10 2 2.418927360992144e-02 2.418927360841194e-02 1.50950e-12 2.96573e-11 3 3.564141082457095e-01 3.564141082045407e-01 4.11687e-11 1.77216e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.244938972560389e+00 -1.244938972423367e+00 1.37023e-10 6.68022e-10 2 1.009154255088112e+00 1.009154255090408e+00 2.29661e-12 6.47839e-10 3 -4.035600910662782e-01 -4.035600910277029e-01 3.85753e-11 7.42699e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 5.884951484629266e-01 5.884951486079959e-01 1.45069e-10 3.28722e-10 2 -1.673808129156819e+00 -1.673808129393036e+00 2.36217e-10 1.12057e-09 3 2.487453871681010e+00 2.487453871775020e+00 9.40106e-11 7.59365e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 1.205989587788600e-01 1.205989587510708e-01 2.77892e-11 1.37613e-10 2 1.375841447486248e-01 1.375841447421502e-01 6.47468e-12 3.06076e-10 3 2.529005264275831e-01 2.529005264129698e-01 1.46133e-11 1.39288e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -3.739294048737219e-02 -3.739294054499720e-02 5.76250e-11 5.73097e-10 2 -2.835082824664926e-01 -2.835082824657825e-01 7.10099e-13 8.57823e-10 3 6.302985828104358e-01 6.302985828084470e-01 1.98885e-12 2.19436e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -1.317685673112203e-01 -1.317685673188393e-01 7.61899e-12 7.00293e-11 2 1.292202871185484e-01 1.292202871023790e-01 1.61694e-11 5.87014e-11 3 3.303126251599579e-02 3.303126250655102e-02 9.44476e-12 8.60718e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 8.589058094918939e-01 8.589058094876888e-01 4.20508e-12 6.61336e-10 2 -1.082636735025858e+00 -1.082636735013287e+00 1.25717e-11 2.53026e-10 3 1.037480165846894e+00 1.037480165849444e+00 2.54974e-12 9.28808e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 4.501803987096536e-02 4.501803987381481e-02 2.84945e-12 1.23458e-09 2 5.850680209217690e-01 5.850680209642707e-01 4.25017e-11 7.51057e-10 3 -4.473067517541431e-01 -4.473067513688694e-01 3.85274e-10 2.60131e-09 * ----------------------------------------------------------------------------------------------------- 14 Al 1 2.340197713442019e-01 2.340197716035620e-01 2.59360e-10 7.75672e-10 2 -2.647318211098149e-01 -2.647318211159664e-01 6.15152e-12 1.37918e-09 3 4.675153286705642e-01 4.675153286759942e-01 5.42993e-12 1.16971e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.817069235890446e+00 -1.817069235915597e+00 2.51505e-11 6.86613e-10 2 1.050583841592918e-01 1.050583841474285e-01 1.18633e-11 3.87909e-11 3 2.753742235719847e-01 2.753742235419654e-01 3.00193e-11 3.72102e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 -2.506604128664956e-02 -2.506604128470023e-02 1.94934e-12 7.26469e-11 2 1.598424842015762e-02 1.598424841639831e-02 3.75931e-12 1.04656e-10 3 3.667658768323277e-01 3.667658768301229e-01 2.20479e-12 5.92765e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.601259000124592e-01 2.601259000255626e-01 1.31034e-11 2.46379e-11 2 -8.126901775208203e-01 -8.126901775117599e-01 9.06042e-12 2.84264e-10 3 -1.151681224801490e+00 -1.151681224808853e+00 7.36300e-12 1.04101e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 4.655666172785785e-01 4.655666173324615e-01 5.38830e-11 6.80681e-10 2 -1.628054306106675e-01 -1.628054306028841e-01 7.78333e-12 2.98441e-09 * 3 1.487794853581243e-01 1.487794854505834e-01 9.24591e-11 1.66966e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 7.197101308599613e-01 7.197101309238384e-01 6.38771e-11 4.93754e-10 2 8.514075309020507e-01 8.514075309155008e-01 1.34501e-11 2.86629e-09 * 3 -6.431586878684893e-01 -6.431586880205464e-01 1.52057e-10 3.93608e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -5.506548959943203e-02 -5.506548959695311e-02 2.47892e-12 9.06458e-12 2 7.411376385270160e-01 7.411376385313818e-01 4.36584e-12 2.41540e-10 3 9.289744078012226e-02 9.289744082332391e-02 4.32017e-11 2.36318e-08 * ----------------------------------------------------------------------------------------------------- 21 Ni 1 -6.005887556612639e-01 -6.005887556862103e-01 2.49464e-11 2.74148e-10 2 9.798999424909263e-02 9.798999423171420e-02 1.73784e-11 3.52795e-09 * 3 -7.640102271943421e-01 -7.640102272452749e-01 5.09328e-11 1.14106e-09 ----------------------------------------------------------------------------------------------------- 22 H 1 2.424902015851523e-02 2.424902013364252e-02 2.48727e-11 4.29184e-11 2 2.337244814832804e-01 2.337244815104318e-01 2.71514e-11 4.95170e-11 3 2.786630364671780e-01 2.786630364380880e-01 2.90900e-11 2.61810e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -7.777183625676616e-01 -7.777183625753237e-01 7.66209e-12 1.08725e-10 2 4.252533219370687e-01 4.252533219037544e-01 3.33143e-11 8.27100e-10 3 -4.473034318621829e-01 -4.473034318094669e-01 5.27159e-11 1.08612e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 2.796263169606753e-01 2.796263168255291e-01 1.35146e-10 3.63129e-10 2 5.799193145604191e-01 5.799193145782859e-01 1.78668e-11 8.07177e-10 3 -4.149401688383368e-01 -4.149401688397158e-01 1.37901e-12 1.70158e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 1.011879377630484e+00 1.011879377622746e+00 7.73759e-12 2.60168e-10 2 -1.778643877466906e-01 -1.778643878155926e-01 6.89021e-11 1.94297e-10 3 -1.500837150290054e-01 -1.500837150291799e-01 1.74499e-13 8.00518e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -5.276985667340472e-01 -5.276985667384446e-01 4.39737e-12 1.35892e-10 2 -1.000959931642072e+00 -1.000959931624945e+00 1.71272e-11 1.11475e-08 * 3 2.715969794499692e-01 2.715969794613410e-01 1.13718e-11 1.71230e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 9.642947732038187e-02 9.642947735549551e-02 3.51136e-11 1.07577e-10 2 1.033641814939362e+00 1.033641814975861e+00 3.64992e-11 2.21198e-09 3 -9.532526391579935e-01 -9.532526393816967e-01 2.23703e-10 5.94475e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.139613043715514e+00 1.139613043716472e+00 9.58122e-13 7.28013e-11 2 -9.926457688131574e-01 -9.926457687845002e-01 2.86572e-11 2.82765e-10 3 -9.941833213680248e-01 -9.941833213549650e-01 1.30598e-11 1.10195e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 1.487738236191510e-01 1.487738236060417e-01 1.31093e-11 2.28684e-10 2 1.050669541871809e-01 1.050669541594074e-01 2.77735e-11 5.89014e-10 3 1.189447428518040e-01 1.189447429280783e-01 7.62743e-11 4.11316e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -1.489819681554199e-01 -1.489819681284126e-01 2.70073e-11 3.04608e-09 * 2 -5.264722322435839e-01 -5.264722322533364e-01 9.75253e-12 1.60245e-10 3 -3.038902187706151e-01 -3.038902187850753e-01 1.44602e-11 5.84524e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.338322892562104e+00 -1.338322892536230e+00 2.58740e-11 6.18383e-11 2 1.009162696444057e-01 1.009162696856694e-01 4.12637e-11 5.59909e-10 3 -1.151746998827279e+00 -1.151746998793579e+00 3.36993e-11 4.94166e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 -1.828361434666203e-01 -1.828361434522378e-01 1.43825e-11 1.32957e-10 2 -1.133180881955791e+00 -1.133180881971332e+00 1.55409e-11 8.05751e-10 3 -7.779162806315146e-01 -7.779162806201191e-01 1.13956e-11 9.75102e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 10, direction = 1: |F_model - F_numer| error = ----------------------- = 1.54107e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.39619e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.39619e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure. === Verification check vc-forces-numerical-derivative end (2019-07-11 05:33:24) ===