!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Angelo_Moody_NiAlH__MO_418978237058_004 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 8.272303326902953e-01 8.272303326448960e-01 4.53994e-11 1.37611e-10 2 6.353019168683444e-01 6.353019168434231e-01 2.49213e-11 5.83153e-10 3 6.705221120184111e-01 6.705221120378044e-01 1.93934e-11 4.81954e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.418256362572361e-01 -4.418256362572368e-01 6.10623e-16 2.50500e-10 2 5.042805212139196e-01 5.042805212070240e-01 6.89560e-12 3.70957e-10 3 8.056773955503297e-01 8.056773955418413e-01 8.48843e-12 8.43646e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.249118187112089e-01 1.249118187843102e-01 7.31013e-11 1.10900e-09 2 9.134885099911891e-01 9.134885099841090e-01 7.08011e-12 2.12024e-10 3 8.093795911814800e-02 8.093795911111726e-02 7.03074e-12 1.57679e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.610408450177879e-01 9.610408450299261e-01 1.21383e-11 1.14536e-10 2 6.386820881686452e-02 6.386820884991751e-02 3.30530e-11 2.84892e-10 3 1.904834006481891e-01 1.904834006472568e-01 9.32365e-13 1.04104e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.151421593423209e-01 3.151421593566442e-01 1.43233e-11 4.96109e-10 2 3.533159794471483e-01 3.533159794100737e-01 3.70746e-11 1.70384e-10 3 7.718066212421546e-01 7.718066212372748e-01 4.87976e-12 1.10216e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.349442953773644e-01 -8.349442953862571e-01 8.89278e-12 1.49421e-10 2 1.385031008202330e-01 1.385031008167647e-01 3.46831e-12 1.20091e-10 3 8.121261327524611e-01 8.121261327506827e-01 1.77847e-12 1.40603e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -1.042757863364210e-01 -1.042757862874660e-01 4.89549e-11 1.93969e-10 2 -2.959721032542972e-01 -2.959721033057153e-01 5.14180e-11 6.17777e-10 3 -1.186713716538471e+00 -1.186713716452959e+00 8.55125e-11 1.61709e-09 * ----------------------------------------------------------------------------------------------------- 8 Al 1 -9.224263527366188e-01 -9.224263527407052e-01 4.08640e-12 4.23919e-10 2 -8.274687261860428e-01 -8.274687261955599e-01 9.51705e-12 2.75350e-10 3 9.372682826307047e-02 9.372682830684789e-02 4.37774e-11 1.60597e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 3.382463386776289e-01 3.382463387295011e-01 5.18722e-11 3.83965e-10 2 -3.652212510050293e-01 -3.652212510043092e-01 7.20091e-13 1.12362e-10 3 4.477890997316195e-01 4.477890997717169e-01 4.00975e-11 2.81655e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.776751442934509e-01 -1.776751443831123e-01 8.96613e-11 2.61395e-10 2 -4.343722940890344e-01 -4.343722940571240e-01 3.19105e-11 7.89724e-11 3 4.532552247894435e-01 4.532552247986568e-01 9.21324e-12 3.98329e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.960028908926370e-01 -4.960028909682657e-01 7.56287e-11 2.79919e-10 2 -7.304606321514565e-01 -7.304606321004198e-01 5.10367e-11 4.10035e-10 3 5.377612290586365e-01 5.377612290704129e-01 1.17764e-11 4.00732e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 7.258841297687476e-01 7.258841297737031e-01 4.95548e-12 3.04084e-10 2 -4.086102485428714e-01 -4.086102485547219e-01 1.18505e-11 2.58723e-10 3 1.362851398962133e-02 1.362851404846324e-02 5.88419e-11 2.70374e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -4.498512202479902e-01 -4.498512202407405e-01 7.24970e-12 1.46514e-10 2 -6.667835279572899e-01 -6.667835278851009e-01 7.21890e-11 9.14289e-11 3 -1.845540750101345e+00 -1.845540750098606e+00 2.73848e-12 3.30818e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.797444606313648e-01 -4.797444606240120e-01 7.35279e-12 1.58995e-10 2 -3.563885047049160e-01 -3.563885047069769e-01 2.06091e-12 6.49171e-11 3 4.694576398289844e-01 4.694576398609122e-01 3.19278e-11 3.30717e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.605724437482207e+00 1.605724437485513e+00 3.30580e-12 7.95799e-11 2 -4.575594735860889e-01 -4.575594735642599e-01 2.18290e-11 3.11282e-09 * 3 4.087905897392894e-01 4.087905897312028e-01 8.08659e-12 1.46554e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -4.609607887281990e-02 -4.609607884281955e-02 3.00003e-11 6.71899e-11 2 1.259048357202394e+00 1.259048357216745e+00 1.43507e-11 3.43185e-10 3 4.145055845715749e-01 4.145055845872934e-01 1.57185e-11 7.76850e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 6.739940417783096e-01 6.739940417262991e-01 5.20105e-11 1.33683e-10 2 7.125368411571742e-01 7.125368411490496e-01 8.12461e-12 2.40209e-10 3 -2.640223512445137e-01 -2.640223512929789e-01 4.84652e-11 1.31439e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.699176194258904e-01 1.699176194120189e-01 1.38715e-11 3.67255e-10 2 5.759011000069295e-01 5.759011000819525e-01 7.50230e-11 1.36605e-10 3 -7.781078759972792e-01 -7.781078760194404e-01 2.21613e-11 1.43200e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.932507797612969e-01 1.932507797397825e-01 2.15144e-11 3.43193e-09 * 2 4.076859379068261e-01 4.076859379029659e-01 3.86025e-12 1.63419e-10 3 -3.702503996965690e-01 -3.702503996577496e-01 3.88194e-11 1.44258e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 7.183657666114683e-01 7.183657665445141e-01 6.69542e-11 1.23084e-10 2 1.917624964746931e-01 1.917624964736550e-01 1.03817e-12 2.16401e-10 3 -7.055169656803337e-01 -7.055169656638477e-01 1.64860e-11 1.69960e-09 * ----------------------------------------------------------------------------------------------------- 21 Al 1 -8.132229192408200e-01 -8.132229192771958e-01 3.63758e-11 4.94924e-11 2 4.735078903151034e-01 4.735078903184032e-01 3.29980e-12 2.97637e-10 3 5.576630328888452e-01 5.576630328675650e-01 2.12802e-11 9.96956e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 -3.711562792623905e-01 -3.711562792271860e-01 3.52045e-11 3.50312e-10 2 8.969295671014217e-01 8.969295670988415e-01 2.58016e-12 4.93575e-10 3 8.765147382113477e-01 8.765147381825715e-01 2.87762e-11 1.77518e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -8.450649700449262e-01 -8.450649700387187e-01 6.20748e-12 2.23555e-10 2 6.806124790836606e-01 6.806124790877234e-01 4.06275e-12 8.88867e-11 3 -7.889116076665746e-01 -7.889116076171471e-01 4.94276e-11 3.05636e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.760872385924460e-01 1.760872385735766e-01 1.88694e-11 3.44389e-10 2 1.839605536106119e-01 1.839605535945031e-01 1.61088e-11 1.52669e-10 3 -7.691284623532756e-01 -7.691284623509520e-01 2.32359e-12 2.24594e-11 ----------------------------------------------------------------------------------------------------- 25 Al 1 2.295138227924893e-01 2.295138227828501e-01 9.63921e-12 1.15448e-10 2 -5.338374349534450e-01 -5.338374350223043e-01 6.88593e-11 2.49163e-09 * 3 3.103469276210969e-01 3.103469277209495e-01 9.98525e-11 4.05390e-09 * ----------------------------------------------------------------------------------------------------- 26 Al 1 -3.342735435533658e-01 -3.342735435155585e-01 3.78073e-11 4.03059e-10 2 6.841577729980809e-02 6.841577729203512e-02 7.77298e-12 2.48095e-10 3 -2.664069838009990e-01 -2.664069837499116e-01 5.10874e-11 4.01310e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 6.478709488216004e-02 6.478709486872870e-02 1.34313e-11 2.31655e-10 2 -8.229514925139217e-01 -8.229514925472573e-01 3.33356e-11 1.40955e-09 * 3 -3.319571168660694e-01 -3.319571168970227e-01 3.09532e-11 3.80739e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 4.677918026752159e-01 4.677918026418918e-01 3.33241e-11 4.54937e-11 2 -4.614048549030470e-01 -4.614048549080970e-01 5.04996e-12 2.14417e-10 3 -6.386772111055805e-01 -6.386772110993748e-01 6.20570e-12 1.64949e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -3.764645258926492e-01 -3.764645259583194e-01 6.56701e-11 1.15440e-09 * 2 -6.792166061472118e-01 -6.792166061157634e-01 3.14484e-11 2.74380e-10 3 6.943510980179342e-01 6.943510979074122e-01 1.10522e-10 3.69203e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -5.351915998508381e-01 -5.351915998425238e-01 8.31424e-12 3.02739e-10 2 -2.129215303612938e-01 -2.129215303208513e-01 4.04425e-11 2.17544e-09 * 3 3.261010816545393e-01 3.261010816232282e-01 3.13111e-11 3.02128e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -4.801013362542891e-01 -4.801013362517820e-01 2.50716e-12 5.06513e-10 2 -4.213715292328628e-01 -4.213715292309932e-01 1.86956e-12 1.14582e-10 3 -5.456569136179488e-01 -5.456569136126004e-01 5.34839e-12 2.73427e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.164288115357094e-01 1.164288115395352e-01 3.82577e-12 3.55420e-10 2 -3.845790277275132e-01 -3.845790277447066e-01 1.71934e-11 6.30095e-10 3 -4.445548550267373e-01 -4.445548549951319e-01 3.16054e-11 1.13975e-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 = 12, direction = 3: |F_model - F_numer| error = --------------------------------- = 4.31756e-09 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = 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 1.843096117463930e+00 2.67781e-11 2.80466e-09 * 2 9.955371294010560e-01 9.955371290829612e-01 3.18095e-10 6.06527e-10 3 1.550180561886440e+00 1.550180561935585e+00 4.91454e-11 5.48690e-09 * ----------------------------------------------------------------------------------------------------- 2 H 1 -2.464089973880691e-01 -2.464089974016605e-01 1.35914e-11 7.82131e-10 2 -5.427585845573218e-01 -5.427585844789357e-01 7.83862e-11 1.51551e-10 3 4.233841310500877e-01 4.233841309848989e-01 6.51888e-11 8.54327e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -9.184367610752597e-01 -9.184367609551345e-01 1.20125e-10 1.14522e-09 2 1.255687659851378e+00 1.255687659809204e+00 4.21740e-11 1.66950e-10 3 -3.143562005492750e-01 -3.143562005750771e-01 2.58020e-11 6.69160e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 2.158612174573558e-01 2.158612173556846e-01 1.01671e-10 1.87374e-10 2 -8.874824917272107e-01 -8.874824917016356e-01 2.55751e-11 3.58416e-10 3 -7.639463200761970e-01 -7.639463200900287e-01 1.38317e-11 1.36621e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 1.411538887212653e+00 1.411538887206176e+00 6.47726e-12 1.68860e-10 2 1.466637426064585e+00 1.466637426045129e+00 1.94558e-11 1.10596e-10 3 1.724676010393527e+00 1.724676010441378e+00 4.78513e-11 3.43809e-09 * ----------------------------------------------------------------------------------------------------- 6 H 1 -2.078045816404611e+00 -2.078045816399103e+00 5.50715e-12 1.43507e-10 2 -1.321028268820654e+00 -1.321028268846221e+00 2.55671e-11 1.30524e-10 3 1.441925759105157e+00 1.441925759081351e+00 2.38067e-11 4.49079e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -1.635016052958751e+00 -1.635016052888645e+00 7.01059e-11 9.98637e-11 2 1.875642367849965e+00 1.875642367909686e+00 5.97209e-11 2.80383e-10 3 -7.275610687439863e-01 -7.275610687358026e-01 8.18368e-12 1.41504e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 6.902632307991156e-01 6.902632307986917e-01 4.23883e-13 3.23676e-10 2 -8.626361801340167e-01 -8.626361800214873e-01 1.12529e-10 1.37721e-10 3 -5.483444170134619e-01 -5.483444170486272e-01 3.51653e-11 1.14042e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 1.497881372633147e+00 1.497881372519071e+00 1.14077e-10 8.38487e-10 2 1.188791187561553e-01 1.188791188326963e-01 7.65410e-11 2.91940e-10 3 1.248902706281687e+00 1.248902706291192e+00 9.50551e-12 4.03120e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 4.323477411303342e-01 4.323477411557969e-01 2.54627e-11 1.41846e-10 2 -1.277818080009699e+00 -1.277818080097036e+00 8.73375e-11 1.55041e-09 * 3 1.177262453172661e-01 1.177262454846503e-01 1.67384e-10 1.01139e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -2.529416906021972e-01 -2.529416905779672e-01 2.42300e-11 2.69788e-09 * 2 2.422921891171079e-01 2.422921891131613e-01 3.94659e-12 1.27039e-09 3 -5.002527376772640e-01 -5.002527376471009e-01 3.01631e-11 1.88108e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 5.324743642740316e-01 5.324743643245347e-01 5.05030e-11 1.81723e-10 2 -7.178056705983944e-01 -7.178056706358737e-01 3.74794e-11 2.38385e-10 3 4.722994551787968e-01 4.722994550576705e-01 1.21126e-10 1.22026e-09 ----------------------------------------------------------------------------------------------------- 13 H 1 5.468369663185273e-02 5.468369659996462e-02 3.18881e-11 3.17320e-10 2 1.271517330482469e+00 1.271517330422018e+00 6.04505e-11 1.93181e-10 3 5.445905064108338e-01 5.445905063331203e-01 7.77135e-11 4.44636e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.804984488692038e+00 -1.804984488662406e+00 2.96314e-11 1.65892e-11 2 -8.218533419267416e-01 -8.218533419253620e-01 1.37967e-12 1.32251e-10 3 2.167551965566191e+00 2.167551965565045e+00 1.14619e-12 8.69891e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 -1.097541674141940e+00 -1.097541674204392e+00 6.24516e-11 1.48238e-09 2 1.006592399369576e+00 1.006592399375951e+00 6.37512e-12 5.71063e-11 3 -4.975960950371520e-01 -4.975960950195084e-01 1.76436e-11 1.50317e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 1.122150154684185e+00 1.122150154698831e+00 1.46463e-11 1.48316e-09 2 -1.844120191816866e+00 -1.844120191868718e+00 5.18521e-11 2.85807e-10 3 -1.062170841649014e+00 -1.062170841645768e+00 3.24585e-12 2.24076e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 2.219070001322305e+00 2.219070001335903e+00 1.35980e-11 1.13582e-10 2 8.939135036068494e-01 8.939135036045429e-01 2.30649e-12 2.00510e-10 3 1.175987356790386e+00 1.175987356804882e+00 1.44966e-11 3.48106e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 -8.030234121539082e-03 -8.030234108880653e-03 1.26584e-11 4.55363e-10 2 -4.883391035500728e-01 -4.883391034993486e-01 5.07243e-11 1.04287e-10 3 8.746715470856684e-01 8.746715470586902e-01 2.69782e-11 2.76094e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.097345898367709e+00 -1.097345898355151e+00 1.25580e-11 9.46552e-11 2 1.344661287406631e+00 1.344661287422267e+00 1.56366e-11 1.67126e-10 3 -1.977163333525997e+00 -1.977163333519953e+00 6.04428e-12 1.51641e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 1.393281606596517e+00 1.393281606601093e+00 4.57634e-12 3.08330e-10 2 -5.730138915238161e-01 -5.730138915461952e-01 2.23791e-11 2.24822e-10 3 -9.596766298828719e-01 -9.596766298684202e-01 1.44518e-11 2.80170e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 3.209653949527869e-01 3.209653949566013e-01 3.81439e-12 8.53745e-11 2 1.188572073037059e+00 1.188572072937453e+00 9.96065e-11 2.16502e-09 * 3 2.125285812918071e-01 2.125285813141295e-01 2.23224e-11 1.36540e-09 ----------------------------------------------------------------------------------------------------- 22 H 1 -8.244791541068057e-01 -8.244791540640923e-01 4.27134e-11 1.15634e-09 2 -3.711781929901883e-01 -3.711781929027547e-01 8.74336e-11 5.77868e-10 3 1.788422704934067e+00 1.788422704915340e+00 1.87272e-11 5.61125e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.477594428842090e+00 -1.477594428837094e+00 4.99600e-12 7.89566e-11 2 1.812133753363697e+00 1.812133753368640e+00 4.94271e-12 3.30063e-11 3 -1.574260430939193e+00 -1.574260430945118e+00 5.92459e-12 8.40725e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 1.233446297797251e+00 1.233446297776192e+00 2.10589e-11 4.10819e-10 2 5.440201289720541e-02 5.440201289230336e-02 4.90205e-12 3.26751e-10 3 -1.280971539880377e+00 -1.280971539849737e+00 3.06406e-11 4.87133e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -4.128500792967040e-02 -4.128500797719494e-02 4.75245e-11 4.46389e-10 2 9.943336919574205e-01 9.943336920681307e-01 1.10710e-10 1.07780e-10 3 4.400597859968652e-01 4.400597859232536e-01 7.36117e-11 3.42771e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -5.727926956443637e-01 -5.727926956363213e-01 8.04246e-12 9.20872e-11 2 -8.042192620147470e-01 -8.042192619958641e-01 1.88829e-11 2.05146e-10 3 7.137597613588337e-01 7.137597615722833e-01 2.13450e-10 1.89798e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -3.334026705028083e-01 -3.334026705262780e-01 2.34697e-11 5.81846e-10 2 -3.660759296717352e-01 -3.660759296545485e-01 1.71867e-11 2.83426e-10 3 -1.274908225553596e+00 -1.274908225591435e+00 3.78388e-11 4.51249e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 1.568200100112410e+00 1.568200100115030e+00 2.61946e-12 1.39153e-09 2 -7.821541430227814e-01 -7.821541430550922e-01 3.23108e-11 8.34537e-10 3 -1.151744916694428e+00 -1.151744916698397e+00 3.96971e-12 4.64518e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 7.268428675663152e-01 7.268428675529052e-01 1.34101e-11 5.55685e-10 2 3.452285054687191e-01 3.452285054645542e-01 4.16489e-12 3.60828e-10 3 4.477935282369576e-01 4.477935283149574e-01 7.79998e-11 1.75132e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -2.758969946426365e+00 -2.758969946440983e+00 1.46181e-11 3.18337e-10 2 -1.299399784819683e+00 -1.299399784770730e+00 4.89524e-11 1.78445e-10 3 1.133867606525607e+00 1.133867606606062e+00 8.04556e-11 1.55049e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.892317466757462e+00 -1.892317466732761e+00 2.47009e-11 1.00192e-10 2 -9.609689014625723e-01 -9.609689014652533e-01 2.68097e-12 9.83919e-11 3 -1.583446038016254e+00 -1.583446038031595e+00 1.53408e-11 4.91438e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 1.777489933354266e+00 1.777489933348946e+00 5.32019e-12 1.45205e-10 2 -9.451784299833745e-01 -9.451784299787961e-01 4.57845e-12 9.00581e-11 3 -2.261929418171111e+00 -2.261929418185904e+00 1.47931e-11 2.62225e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.57635e-09 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = 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 1.043233282377550e+00 6.49969e-12 6.76328e-11 2 9.785370164364254e-01 9.785370164334438e-01 2.98161e-12 1.58676e-10 3 8.428729409093126e-01 8.428729409088996e-01 4.13003e-13 1.06209e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.015350823800274e-01 3.015350824521062e-01 7.20788e-11 2.30672e-09 2 -6.151019781069917e-01 -6.151019780180412e-01 8.89505e-11 1.38718e-09 3 -9.268980084897791e-01 -9.268980085866513e-01 9.68722e-11 3.12924e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -2.651295801129218e-01 -2.651295801259106e-01 1.29888e-11 1.05478e-10 2 -3.518795584098238e+00 -3.518795584177416e+00 7.91780e-11 4.49812e-09 * 3 -1.725099109188515e+00 -1.725099109038486e+00 1.50029e-10 1.09340e-08 * ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.047128130040240e+00 -1.047128130093493e+00 5.32532e-11 3.34147e-10 2 2.421928277848953e+00 2.421928277837669e+00 1.12848e-11 5.72382e-09 * 3 -7.399140880054761e-01 -7.399140880538040e-01 4.83279e-11 2.38954e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -8.371001265944527e-01 -8.371001266080510e-01 1.35983e-11 1.44224e-10 2 6.563560767328448e-01 6.563560767138384e-01 1.90064e-11 2.18634e-11 3 1.116846538060701e+00 1.116846538069740e+00 9.03877e-12 4.27600e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -8.357799541618347e-01 -8.357799542184078e-01 5.65731e-11 2.98631e-10 2 6.936579163614366e-01 6.936579163590780e-01 2.35856e-12 3.06382e-10 3 1.504827968697472e+00 1.504827968730183e+00 3.27112e-11 2.01503e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -9.036497391233955e-01 -9.036497391323356e-01 8.94007e-12 4.51542e-10 2 1.164050473150636e+00 1.164050473127248e+00 2.33875e-11 1.45516e-10 3 7.253227020789428e-02 7.253227023309812e-02 2.52038e-11 2.65059e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.601097388890737e+00 2.601097388863757e+00 2.69798e-11 8.43145e-10 2 2.868773124914074e+00 2.868773124819689e+00 9.43854e-11 6.22646e-10 3 -6.445943572419073e-01 -6.445943573709784e-01 1.29071e-10 6.26853e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 8.972073220108331e-01 8.972073220011905e-01 9.64262e-12 4.37308e-10 2 -6.666087164126032e-01 -6.666087164219121e-01 9.30889e-12 3.54655e-10 3 4.465661588357147e-01 4.465661588324761e-01 3.23858e-12 2.05965e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -5.940736902721566e-01 -5.940736903047273e-01 3.25707e-11 3.06127e-10 2 -6.527022385961209e-01 -6.527022385323547e-01 6.37662e-11 4.20163e-10 3 5.407046921842076e-01 5.407046921813212e-01 2.88636e-12 1.28627e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 3.312103062925646e-01 3.312103061535823e-01 1.38982e-10 2.46568e-10 2 -9.090101580444490e-01 -9.090101580446854e-01 2.36478e-13 4.81635e-10 3 1.659804031151329e+00 1.659804031090739e+00 6.05904e-11 1.67427e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 2.473746552100802e-01 2.473746551368123e-01 7.32679e-11 1.97682e-10 2 6.923812051713694e-01 6.923812051993334e-01 2.79641e-11 7.02135e-11 3 3.401255251687395e-01 3.401255251806901e-01 1.19507e-11 8.03549e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 9.279096151101615e-02 9.279096152108898e-02 1.00728e-11 4.04958e-10 2 -2.571432632020767e+00 -2.571432631898429e+00 1.22338e-10 1.95096e-10 3 -1.046287900609075e+00 -1.046287900602884e+00 6.19105e-12 7.00595e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.375507176867161e+00 1.375507176870695e+00 3.53362e-12 2.61754e-10 2 2.898027936530958e-01 2.898027936399973e-01 1.30985e-11 4.55091e-10 3 -7.580786794463333e-01 -7.580786794479391e-01 1.60572e-12 1.57125e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -9.453295420397139e-01 -9.453295420522332e-01 1.25193e-11 6.94402e-11 2 -1.486885739689311e+00 -1.486885739676470e+00 1.28406e-11 3.37989e-10 3 1.093442023542054e-01 1.093442024600318e-01 1.05826e-10 1.69238e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -7.981998539103571e-01 -7.981998538768360e-01 3.35211e-11 4.99995e-10 2 1.048679424724951e+00 1.048679424725408e+00 4.57412e-13 9.84256e-10 3 3.132493272059331e+00 3.132493272004981e+00 5.43499e-11 1.76956e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -7.776835672544574e-01 -7.776835673336389e-01 7.91814e-11 8.18526e-10 2 -1.028501331647249e+00 -1.028501331605301e+00 4.19482e-11 5.17319e-09 * 3 1.166263834944251e+00 1.166263834952899e+00 8.64753e-12 1.71605e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 7.263353010835001e-01 7.263353011824020e-01 9.89019e-11 1.65588e-10 2 3.918367613862551e+00 3.918367613716885e+00 1.45666e-10 2.76088e-10 3 6.347094221573042e-01 6.347094221510561e-01 6.24811e-12 3.99660e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -2.038143253727091e+00 -2.038143253769694e+00 4.26028e-11 9.16735e-10 2 -2.084875657629280e+00 -2.084875657627516e+00 1.76437e-12 3.63614e-10 3 4.742704609072264e-01 4.742704606117134e-01 2.95513e-10 2.84616e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 4.648196694247946e-01 4.648196686948656e-01 7.29929e-10 9.45534e-09 * 2 -8.751303521628937e-01 -8.751303522285385e-01 6.56448e-11 4.46693e-10 3 -4.917842184815515e-01 -4.917842183545076e-01 1.27044e-10 3.42409e-09 * ----------------------------------------------------------------------------------------------------- 21 Ni 1 -3.744837859001685e-01 -3.744837856522146e-01 2.47954e-10 7.43075e-09 * 2 -1.622227616776001e+00 -1.622227616735675e+00 4.03264e-11 2.34621e-09 3 -1.654457341822950e+00 -1.654457341413412e+00 4.09538e-10 1.58968e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -5.066097882469112e-01 -5.066097886130332e-01 3.66122e-10 9.71779e-10 2 7.589512207263539e-01 7.589512207199715e-01 6.38245e-12 8.50071e-10 3 2.548389314307114e-01 2.548389313583152e-01 7.23962e-11 2.78363e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 4.519594956293111e-02 4.519594960411039e-02 4.11793e-11 2.57652e-08 * 2 6.886284850917838e-01 6.886284851948438e-01 1.03060e-10 1.60741e-09 3 -2.039950500575279e-01 -2.039950500003058e-01 5.72222e-11 1.36266e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.949414910826403e+00 1.949414910789001e+00 3.74019e-11 9.07948e-10 2 3.787162906717487e+00 3.787162906674381e+00 4.31064e-11 2.95058e-10 3 7.211138710607166e-01 7.211138711372365e-01 7.65199e-11 9.90865e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.644036384911806e-01 -1.644036385162966e-01 2.51160e-11 8.28494e-11 2 -1.752112685636322e-01 -1.752112686290735e-01 6.54413e-11 6.43910e-10 3 -1.381809791300572e+00 -1.381809791330139e+00 2.95675e-11 1.37901e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.649830352270318e+00 -1.649830352183260e+00 8.70579e-11 9.93568e-10 2 9.380171369505299e-01 9.380171369621829e-01 1.16530e-11 2.52097e-10 3 -1.885572369017512e+00 -1.885572369127198e+00 1.09686e-10 1.96263e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.988345282258151e+00 1.988345282261592e+00 3.44125e-12 3.27585e-10 2 -1.151402840896429e+00 -1.151402840825700e+00 7.07288e-11 4.82740e-10 3 1.117717886599147e+00 1.117717886468880e+00 1.30266e-10 5.61112e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.116465516348992e-01 1.116465516124174e-01 2.24818e-11 1.25634e-09 2 -1.522638982219883e-01 -1.522638982818929e-01 5.99046e-11 1.89699e-09 3 -7.468534222944628e-01 -7.468534223198556e-01 2.53928e-11 1.61161e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.323600507805560e+00 1.323600507921451e+00 1.15891e-10 5.66066e-10 2 -1.860456338454868e+00 -1.860456338444523e+00 1.03453e-11 1.11027e-09 3 -1.023867219263047e+00 -1.023867219480129e+00 2.17082e-10 9.76774e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.284682895092777e+00 -1.284682894998949e+00 9.38276e-11 3.63334e-10 2 -4.802343016259265e-01 -4.802343016848640e-01 5.89376e-11 5.96135e-10 3 3.557213710141285e-01 3.557213710134980e-01 6.30551e-13 3.99420e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.241628022205408e+00 -1.241628022202170e+00 3.23852e-12 5.65547e-10 2 -1.889063498360172e-01 -1.889063498236868e-01 1.23304e-11 3.92293e-10 3 -1.440553126200513e+00 -1.440553126242869e+00 4.23568e-11 9.67501e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 7.645415713006731e-01 7.645415713385403e-01 3.78672e-11 2.17658e-10 2 -8.655466695597264e-01 -8.655466695903902e-01 3.06638e-11 5.69946e-10 3 1.790113036768289e-01 1.790113036205850e-01 5.62439e-11 1.51619e-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 = 15, direction = 3: |F_model - F_numer| error = --------------------------------- = 9.67828e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al H Ni | a0 = 3.30692123756 | (Configuration in file "config-AlHNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 6.704610425947231e-01 3.616197522953225e-02 6.34299e-01 1.89628e-10 2 1.610736010986785e+00 7.954799531648701e-01 8.15256e-01 3.31465e-10 3 5.576414665902247e-01 1.555542078364359e-01 4.02087e-01 3.03530e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 -8.265301986986305e-01 1.799804957711307e-02 8.44528e-01 1.67580e-09 2 -4.107363245666645e-01 -2.414223762311583e-02 3.86594e-01 1.31533e-09 3 4.927502687874178e-01 5.477502370521319e-02 4.37975e-01 3.76435e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -2.476963360011608e-01 -1.780127268692238e-01 6.96836e-02 1.12073e-09 2 1.131396211638791e+00 7.704704665640297e-02 1.05435e+00 3.61007e-09 3 6.156685260594660e-01 8.723949976320915e-01 2.56726e-01 4.10189e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 -5.513454265961935e-02 -1.875003216384172e-01 1.32366e-01 1.90151e-10 2 -5.702715513946708e-01 -8.277683370115511e-02 4.87495e-01 1.61690e-09 3 -1.168382016029760e+00 -2.760985703816385e-01 8.92283e-01 1.00384e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 -3.133595786136295e-01 -1.951761219724063e-01 1.18183e-01 2.47938e-10 2 2.840110489951215e-01 1.863541770775612e-01 9.76569e-02 6.70814e-11 3 1.028642506956856e+00 5.849522964845819e-01 4.43690e-01 1.58247e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -6.377246054139357e-02 -1.393619616146842e-01 7.55895e-02 1.51529e-09 2 -3.059043731485513e-01 -2.099590246178661e-01 9.59453e-02 8.68172e-11 3 1.052699708674974e+00 8.574718052494884e-01 1.95228e-01 7.66928e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -5.933639499721115e-01 -2.871078443078143e-01 3.06256e-01 1.84705e-07 * 2 2.495529736178694e+00 1.385395506183711e+00 1.11013e+00 1.61359e-10 3 3.273424195177825e-01 -2.482471286687485e-01 5.75590e-01 1.54796e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 9.129685121945665e-01 1.375788687177307e+00 4.62820e-01 1.87204e-09 2 1.122376589619180e+00 7.170001757789223e-01 4.05376e-01 8.59869e-11 3 1.208824171311499e-01 1.060503709775637e-01 1.48320e-02 8.81576e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.454512938300587e+00 3.643172712187859e-01 1.09020e+00 1.57909e-10 2 -2.256936520356189e+00 -1.293302276788336e+00 9.63634e-01 1.66672e-09 3 1.844854067511858e+00 4.456563983986270e-01 1.39920e+00 5.99726e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.973884379534541e+00 -1.814341951594033e+00 1.59542e-01 5.19614e-09 2 3.650718686855125e+00 3.613696474475572e+00 3.70222e-02 1.48132e-09 3 -7.453427136711892e+00 -7.435755604106276e+00 1.76715e-02 3.59074e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 -2.261231888658148e+00 -2.298053830555737e+00 3.68219e-02 2.00766e-10 2 -7.347012120739504e+00 -7.671798057431488e+00 3.24786e-01 4.38865e-09 3 3.754738891200078e+00 4.091086760198882e+00 3.36348e-01 1.73576e-09 ----------------------------------------------------------------------------------------------------- 12 H 1 -8.547808909613756e-01 -3.861662597999550e-01 4.68615e-01 2.27509e-09 2 1.948194989145681e-01 2.476856536271139e-01 5.28662e-02 1.72286e-09 3 -5.087722501519889e-01 -1.995857056696085e-01 3.09187e-01 3.26503e-09 ----------------------------------------------------------------------------------------------------- 13 H 1 1.139121897182015e+00 6.477874435304342e-01 4.91334e-01 3.14880e-09 2 -2.218403260429638e-01 -1.651363481373154e-01 5.67040e-02 3.18661e-10 3 7.613459961839177e-01 9.031925511745366e-02 6.71027e-01 1.52350e-09 ----------------------------------------------------------------------------------------------------- 14 H 1 -9.405823235462289e-02 -2.855631014190255e-01 1.91505e-01 4.21027e-10 2 -3.392035765449390e-01 -2.186301898881825e-01 1.20573e-01 1.35253e-10 3 8.106370505567732e-01 5.695938690844787e-01 2.41043e-01 1.50963e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -2.452889867606010e+00 -1.588780203824788e+00 8.64110e-01 3.23341e-09 2 -9.839444665757014e-01 -7.482056723539375e-01 2.35739e-01 2.43453e-09 3 1.448494113434037e-01 1.787073956977459e-01 3.38580e-02 4.82693e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 5.984448789035554e+00 6.192782084156484e+00 2.08333e-01 1.57897e-10 2 1.577537758361264e+00 2.313663677125953e+00 7.36126e-01 1.34062e-10 3 1.441164627095759e+00 1.440458651750554e+00 7.05975e-04 2.31262e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 -1.862369199599833e+00 -2.015342903107494e+00 1.52974e-01 5.04558e-09 2 -8.517175022250507e-02 -4.028617579952287e-01 3.17690e-01 8.62437e-10 3 -3.206101854413554e+00 -3.074775868422963e+00 1.31326e-01 4.31407e-09 ----------------------------------------------------------------------------------------------------- 18 H 1 -5.110668332134383e-01 -2.401379344693248e-01 2.70929e-01 8.92859e-11 2 -9.554781937724476e-03 1.728117610123327e-01 1.82367e-01 2.24724e-10 3 -4.542045424849161e-01 -1.612406712263689e-01 2.92964e-01 2.25162e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 -7.600021552321075e-01 -7.036090952921139e-01 5.63931e-02 3.36670e-09 2 -5.082019967281195e+00 -4.834017200285571e+00 2.48003e-01 1.46255e-10 3 1.485007973952483e+00 1.242100448399009e+00 2.42908e-01 5.17901e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -3.908413305236934e-01 -7.855273634901098e-01 3.94686e-01 2.68946e-09 2 1.762768978259707e+00 1.581623679908722e+00 1.81145e-01 1.09343e-09 3 -3.287024776019056e-01 2.451973470103209e-01 5.73900e-01 3.26507e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -7.935558068012473e-01 -8.599611735217760e-01 6.64054e-02 4.94444e-09 2 6.805626717202033e-01 1.208754627773177e-01 5.59687e-01 1.08952e-10 3 -1.736986588597748e+00 -1.730150978529218e+00 6.83561e-03 1.90193e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -3.336398725208741e-01 -5.028673126488351e-02 2.83353e-01 4.40429e-09 2 -8.793254629960402e-01 -2.335204899948871e-01 6.45805e-01 1.58811e-10 3 -1.410583193742336e+00 -3.779658181897223e-01 1.03262e+00 1.16175e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 1.741448008057926e+00 1.748616924313837e+00 7.16892e-03 1.91094e-09 2 -4.713298900636960e-01 -6.640327278397050e-01 1.92703e-01 3.72371e-10 3 2.174632117661243e-01 4.460604115462688e-01 2.28597e-01 3.31974e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 2.786309278475435e+00 2.679412890577845e+00 1.06896e-01 1.68794e-10 2 5.408686780933601e+00 5.568347601923808e+00 1.59661e-01 4.65739e-09 3 1.321172081251979e+00 8.912977958837467e-01 4.29874e-01 7.51258e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.945117295395055e-01 -2.712227967096400e-01 1.23289e-01 5.98953e-09 2 -4.843981197351108e-01 -3.087405316239069e-01 1.75658e-01 1.48775e-10 3 7.357585800361492e-01 -2.008902890237279e-02 7.55848e-01 7.80483e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -2.298219494160270e+00 -2.471789660892127e+00 1.73570e-01 2.70672e-10 2 2.126601310114194e+00 1.404501821366471e+00 7.22099e-01 2.06313e-10 3 -1.163262706776986e+00 -1.470472719416725e+00 3.07210e-01 4.58312e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.768374353367703e+00 2.760233201388798e+00 8.14115e-03 1.21351e-09 2 -4.083310110173538e+00 -3.939356091805018e+00 1.43954e-01 2.84283e-09 3 -6.182115561251993e-01 1.064419461944679e-01 7.24654e-01 2.07247e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -3.641359856597970e+00 -3.673982446940061e+00 3.26226e-02 3.64986e-09 2 2.470316426688534e+00 2.825863424860356e+00 3.55547e-01 1.98549e-09 3 3.287615129125939e-01 8.762447844905292e-01 5.47483e-01 3.18320e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 2.051705307124450e+00 8.289971021475764e-01 1.22271e+00 5.22672e-09 2 -3.071583353355417e-01 -1.375409885793651e-01 1.69617e-01 1.06850e-09 3 -1.929403993505899e-01 -6.625208225434497e-02 1.26688e-01 5.76698e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.609897190173581e+00 -1.236650749800836e+00 3.73246e-01 3.40174e-09 2 -9.503802957937642e-01 -5.619706970731453e-01 3.88410e-01 6.09973e-09 3 4.452537537629990e-01 6.007003591430381e-01 1.55447e-01 7.38398e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -5.120847431999618e-01 -3.310474765712604e-01 1.81037e-01 2.42339e-10 2 1.886463059385320e-01 3.629077095348388e-01 1.74261e-01 2.24298e-10 3 -1.674828569114288e+00 -1.263816783907034e+00 4.11012e-01 2.66331e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 3.334900410830764e+00 3.347526928727555e+00 1.26265e-02 2.93858e-10 2 8.378995770400344e-02 1.227369994372745e-01 3.89470e-02 2.56531e-09 3 2.429768819809178e+00 2.469386831341116e+00 3.96180e-02 1.06572e-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 = 2, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure. Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation.