!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 Supported species : B H N O 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 = B | a0 = 3.84979248046875 | (Configuration in file "config-B.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 2.905401310182075e+00 2.905401353708382e+00 4.35263e-08 1.09384e-06 2 3.175840176595830e+00 3.175840158836014e+00 1.77598e-08 5.05448e-07 3 3.572362254860120e+00 3.572362387624064e+00 1.32764e-07 8.20159e-07 ----------------------------------------------------------------------------------------------------- 2 B 1 -3.744666015811738e-01 -3.744622775416520e-01 4.32404e-06 9.81827e-05 2 -1.619320864833880e+00 -1.619324128955287e+00 3.26412e-06 8.93170e-05 3 2.448790730330967e+00 2.448793006293692e+00 2.27596e-06 4.13588e-05 ----------------------------------------------------------------------------------------------------- 3 B 1 -1.680260379548112e+00 -1.680260813417136e+00 4.33869e-07 1.83837e-06 2 2.519641163145802e+00 2.519641875304602e+00 7.12159e-07 8.67189e-06 3 -7.663423632759209e-01 -7.663432770021946e-01 9.13726e-07 3.43107e-05 ----------------------------------------------------------------------------------------------------- 4 B 1 2.305343720924726e+00 2.305345138183099e+00 1.41726e-06 4.25455e-06 2 -1.627746584882306e+00 -1.627746422241891e+00 1.62640e-07 4.77544e-06 3 -2.171399009777767e+00 -2.171399038682535e+00 2.89048e-08 1.50317e-06 ----------------------------------------------------------------------------------------------------- 5 B 1 -3.114867301740354e-01 -3.114868120474987e-01 8.18735e-08 3.65045e-06 2 3.806827835463034e+00 3.806828294913831e+00 4.59451e-07 4.27649e-05 3 1.575850683463382e+00 1.575848027621823e+00 2.65584e-06 2.28973e-05 ----------------------------------------------------------------------------------------------------- 6 B 1 -2.191763184351247e+00 -2.192014199941262e+00 2.51016e-04 9.88061e-04 * 2 -1.685071701901647e+00 -1.685271994535026e+00 2.00293e-04 3.01437e-04 3 2.060246634407391e+00 2.060217829260014e+00 2.88051e-05 7.71854e-04 * ----------------------------------------------------------------------------------------------------- 7 B 1 -8.172397588410711e-01 -8.172397744122121e-01 1.55711e-08 2.22362e-07 2 1.029997723408803e+00 1.029997738744146e+00 1.53353e-08 5.97466e-07 3 -1.450628157719349e+00 -1.450628046784423e+00 1.10935e-07 1.19884e-05 ----------------------------------------------------------------------------------------------------- 8 B 1 -7.161148277604130e-01 -7.160875568616107e-01 2.72709e-05 7.58285e-04 * 2 -2.472215299069039e+00 -2.472198286974045e+00 1.70121e-05 1.38439e-04 3 -1.120024919199059e+00 -1.120096601907289e+00 7.16827e-05 1.14655e-03 * ----------------------------------------------------------------------------------------------------- 9 B 1 1.689477718744169e+00 1.689478090976651e+00 3.72232e-07 1.11260e-05 2 -9.304155581041078e-02 -9.304068509600649e-02 8.70714e-07 9.91279e-03 * 3 3.565943383341594e+00 3.565938558463331e+00 4.82488e-06 6.41544e-03 * ----------------------------------------------------------------------------------------------------- 10 B 1 -2.348972430669665e+00 -2.348972572446903e+00 1.41777e-07 3.67759e-07 2 2.327041729235979e-01 2.327064602427697e-01 2.28732e-06 5.12214e-05 3 1.218312369497274e+00 1.218311303223607e+00 1.06627e-06 9.23765e-06 ----------------------------------------------------------------------------------------------------- 11 B 1 -5.279000472323709e+00 -5.279003013647466e+00 2.54132e-06 4.67655e-05 2 -1.700288533197875e+00 -1.700295888742279e+00 7.35554e-06 8.33450e-05 3 -4.393940531160720e-01 -4.394114498870209e-01 1.73968e-05 7.25236e-05 ----------------------------------------------------------------------------------------------------- 12 B 1 1.979136466349209e+00 1.979136359578742e+00 1.06770e-07 1.33479e-05 2 -2.709266532805989e+00 -2.709259687668555e+00 6.84514e-06 2.31446e-05 3 -8.908426496604419e-01 -8.908520499071766e-01 9.40025e-06 1.14012e-05 ----------------------------------------------------------------------------------------------------- 13 B 1 1.325822405882437e+00 1.325768531634377e+00 5.38742e-05 9.04752e-04 * 2 -1.683832002604004e+00 -1.683860593652160e+00 2.85910e-05 1.42504e-03 * 3 -2.029212548499588e+00 -2.029212105850638e+00 4.42649e-07 3.09326e-05 ----------------------------------------------------------------------------------------------------- 14 B 1 -2.523847981159029e-01 -2.523848277974899e-01 2.96816e-08 2.49626e-07 2 -6.226924174702312e-01 -6.226924560639011e-01 3.85937e-08 1.52164e-07 3 7.394287635524798e-01 7.394287465495030e-01 1.70030e-08 3.21772e-08 ----------------------------------------------------------------------------------------------------- 15 B 1 2.813486373977935e+00 2.813466845708285e+00 1.95283e-05 2.91873e-04 2 8.039868020602517e-01 8.039861070632368e-01 6.94997e-07 6.17123e-06 3 -1.064876425112460e-02 -1.064901530294272e-02 2.51052e-07 1.27341e-04 ----------------------------------------------------------------------------------------------------- 16 B 1 -1.017628038853449e+00 -1.017628226818414e+00 1.87965e-07 4.10352e-07 2 3.875940502861536e+00 3.875940788616363e+00 2.85755e-07 1.56024e-05 3 -4.305511918546195e-01 -4.305505265957983e-01 6.65259e-07 7.19364e-06 ----------------------------------------------------------------------------------------------------- 17 B 1 3.333873692563243e+00 3.333873735433599e+00 4.28704e-08 4.31576e-07 2 2.709314199458701e+00 2.709314400679731e+00 2.01221e-07 9.69250e-04 * 3 1.211006613970333e+00 1.211006324513633e+00 2.89457e-07 2.86300e-06 ----------------------------------------------------------------------------------------------------- 18 B 1 -4.163965553728166e-01 -4.163950608950241e-01 1.49448e-06 6.50744e-06 2 -9.321187122515806e-01 -9.321180813474119e-01 6.30904e-07 1.16289e-05 3 2.492713807543099e-02 2.492648011014317e-02 6.57965e-07 2.58590e-06 ----------------------------------------------------------------------------------------------------- 19 B 1 -1.056158399383207e+00 -1.056158498920915e+00 9.95377e-08 1.19087e-05 2 3.456855584003444e+00 3.456855867340986e+00 2.83338e-07 5.92345e-04 * 3 -1.649286565841554e+00 -1.649286596123304e+00 3.02818e-08 2.42065e-06 ----------------------------------------------------------------------------------------------------- 20 B 1 2.995398275692107e+00 2.995397932271433e+00 3.43421e-07 2.80058e-07 2 -1.958283992108019e+00 -1.958283537711842e+00 4.54396e-07 9.51977e-04 * 3 -2.807008997168948e+00 -2.807009746104488e+00 7.48936e-07 3.11698e-06 ----------------------------------------------------------------------------------------------------- 21 B 1 1.531321994644373e-01 1.531319125963698e-01 2.86868e-07 1.06505e-05 2 5.695800696975107e-01 5.695814962187684e-01 1.42652e-06 1.61009e-05 3 2.336022942610780e+00 2.336022713087906e+00 2.29523e-07 2.85635e-06 ----------------------------------------------------------------------------------------------------- 22 B 1 2.746498137462336e-01 2.746473817363464e-01 2.43201e-06 1.28041e-05 2 -1.588178346966750e+00 -1.588177573328334e+00 7.73638e-07 1.52638e-05 3 2.596903684195372e+00 2.596903344761750e+00 3.39434e-07 1.80431e-06 ----------------------------------------------------------------------------------------------------- 23 B 1 -2.760157611306127e+00 -2.760157826043569e+00 2.14737e-07 1.83453e-06 2 2.488949310653088e+00 2.488949331652930e+00 2.09998e-08 7.72113e-07 3 -3.742103071843617e+00 -3.742102235305077e+00 8.36539e-07 1.62800e-05 ----------------------------------------------------------------------------------------------------- 24 B 1 -1.095770172078150e+00 -1.095771355531298e+00 1.18345e-06 2.64801e-05 2 -8.789195797195140e-01 -8.789167489246875e-01 2.83079e-06 3.06271e-05 3 -2.590282139830303e+00 -2.590282248869987e+00 1.09040e-07 2.29852e-06 ----------------------------------------------------------------------------------------------------- 25 B 1 1.008017016163236e+00 1.008015038005772e+00 1.97816e-06 3.65832e-05 2 1.124133483008157e+00 1.124133280161782e+00 2.02846e-07 3.30235e-06 3 -6.167204002871575e-01 -6.167204695165623e-01 6.92294e-08 6.82698e-06 ----------------------------------------------------------------------------------------------------- 26 B 1 1.393834797283642e-01 1.393844985312787e-01 1.01880e-06 9.87991e-06 2 -5.751133461381790e-02 -5.749725749585647e-02 1.40771e-05 6.59802e-05 3 4.940433004230937e-02 4.939044302359979e-02 1.38870e-05 7.54462e-05 ----------------------------------------------------------------------------------------------------- 27 B 1 -1.039418635802513e+00 -1.039417743069132e+00 8.92733e-07 2.01592e-04 2 -1.184499844022320e+00 -1.184508713455473e+00 8.86943e-06 1.78409e-04 3 -4.903031725354342e-02 -4.903143005721148e-02 1.11280e-06 9.62228e-01 * ----------------------------------------------------------------------------------------------------- 28 B 1 1.725207219625861e+00 1.725207405419638e+00 1.85794e-07 2.81159e-06 2 -2.014287749890987e+00 -2.014287215188829e+00 5.34702e-07 2.58157e-07 3 -1.514650762823639e+00 -1.514650791566918e+00 2.87433e-08 6.90642e-07 ----------------------------------------------------------------------------------------------------- 29 B 1 1.440952317709550e+00 1.440937338197766e+00 1.49795e-05 8.74712e-05 2 -1.085893350140968e+00 -1.085886742374096e+00 6.60777e-06 1.01962e-04 3 2.058777468290403e+00 2.058757088706768e+00 2.03796e-05 4.72383e-04 * ----------------------------------------------------------------------------------------------------- 30 B 1 -9.603599296505136e-01 -9.603654550244339e-01 5.52537e-06 2.32226e-05 2 -2.428448977797241e+00 -2.428459878149277e+00 1.09004e-05 1.24510e-05 3 -1.786987101167913e-02 -1.787079966449715e-02 9.28653e-07 1.86445e-05 ----------------------------------------------------------------------------------------------------- 31 B 1 -1.563148087863206e+00 -1.563148179527088e+00 9.16639e-08 2.22929e-06 2 6.423361478812637e-01 6.423359812286692e-01 1.66653e-07 3.21501e-07 3 -1.744768746585848e+00 -1.744767979128232e+00 7.67458e-07 1.49260e-06 ----------------------------------------------------------------------------------------------------- 32 B 1 -2.085553970782716e-01 -2.085541939701356e-01 1.20311e-06 1.47154e-05 2 -9.448979107444141e-02 -9.449879063953917e-02 8.99957e-06 7.42209e-05 3 5.827875333623921e-01 5.827795091872348e-01 8.02418e-06 6.58447e-05 ----------------------------------------------------------------------------------------------------- * 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 = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 2.81168e-04 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 = 2.6171274185180664 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.402501406026612e+00 1.402501415514300e+00 9.48769e-09 1.27846e-06 2 2.108232527662148e-01 2.108232089894892e-01 4.37767e-08 3.65012e-07 3 1.621570042830910e+00 1.621570016475250e+00 2.63557e-08 1.22720e-07 ----------------------------------------------------------------------------------------------------- 2 H 1 1.763246881098565e+00 1.763246780006818e+00 1.01092e-07 3.44067e-07 2 -1.174484200013308e+00 -1.174484243093160e+00 4.30799e-08 9.23667e-07 3 7.643290558716543e-01 7.643276519292380e-01 1.40394e-06 1.97731e-06 ----------------------------------------------------------------------------------------------------- 3 H 1 -1.172206388012240e+00 -1.172206340845195e+00 4.71670e-08 2.41375e-06 2 -7.909113246111854e-01 -7.909113398353660e-01 1.52242e-08 1.03372e-06 3 -9.466721825670954e-01 -9.466719220983512e-01 2.60469e-07 5.08749e-07 ----------------------------------------------------------------------------------------------------- 4 H 1 2.606035801375866e+00 2.606036090894563e+00 2.89519e-07 1.03378e-06 2 1.995348310526644e+00 1.995348318959168e+00 8.43252e-09 8.44951e-07 3 -1.036451380309628e+00 -1.036451113139301e+00 2.67170e-07 1.11948e-07 ----------------------------------------------------------------------------------------------------- 5 H 1 2.701480304283844e+00 2.701480327903027e+00 2.36192e-08 2.36682e-07 2 1.129289070705142e+00 1.129289046743673e+00 2.39615e-08 4.02292e-07 3 6.836222086366940e-01 6.836222429552655e-01 3.43186e-08 3.04504e-06 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.778759080844110e+00 -1.778759096021221e+00 1.51771e-08 2.62202e-06 2 -1.679060765362797e+00 -1.679060778701623e+00 1.33388e-08 7.15364e-08 3 6.597603034543583e-01 6.597600938304322e-01 2.09624e-07 8.07587e-06 * ----------------------------------------------------------------------------------------------------- 7 H 1 -6.299971596949796e-01 -6.299972096121775e-01 4.99172e-08 1.85762e-07 2 4.883240547836921e-01 4.883239865823592e-01 6.82013e-08 1.41577e-07 3 -1.052822012049071e+00 -1.052821975397064e+00 3.66520e-08 4.47862e-07 ----------------------------------------------------------------------------------------------------- 8 H 1 -7.917458892854761e-01 -7.917458440566434e-01 4.52288e-08 2.89833e-06 2 -1.305529902938275e+00 -1.305530009436885e+00 1.06499e-07 1.31749e-06 3 -2.454232124162469e+00 -2.454233758166830e+00 1.63400e-06 9.49854e-04 * ----------------------------------------------------------------------------------------------------- 9 H 1 -1.300977357564282e-01 -1.300976761353742e-01 5.96211e-08 4.28313e-07 2 9.826167861498503e-01 9.826167838162864e-01 2.33356e-09 1.81808e-07 3 -8.396125684811336e-01 -8.396124927922816e-01 7.56889e-08 1.61153e-06 ----------------------------------------------------------------------------------------------------- 10 H 1 2.008178636149287e+00 2.008178620077659e+00 1.60716e-08 5.90086e-07 2 -2.545637234708007e+00 -2.545637246124677e+00 1.14167e-08 2.10021e-06 3 -7.689914894946941e-01 -7.689914463114627e-01 4.31832e-08 4.39238e-07 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.322538480844240e+00 -3.322538471941349e+00 8.90289e-09 2.94409e-06 2 -6.112938203778928e-01 -6.112937599678172e-01 6.04101e-08 1.66226e-06 3 1.050951081107356e+00 1.050951137142187e+00 5.60348e-08 2.66517e-06 ----------------------------------------------------------------------------------------------------- 12 H 1 -3.465832492820334e-01 -3.465832637131357e-01 1.44311e-08 7.00605e-07 2 -2.075519219287227e+00 -2.075519248704109e+00 2.94169e-08 2.33570e-07 3 2.826227996988912e+00 2.826227967233584e+00 2.97553e-08 3.67411e-07 ----------------------------------------------------------------------------------------------------- 13 H 1 -1.726706323690154e+00 -1.726706502544183e+00 1.78854e-07 9.27082e-07 2 3.018286983292086e+00 3.018287029442466e+00 4.61504e-08 4.09699e-07 3 -3.153214181764325e-01 -3.153215435116690e-01 1.25335e-07 2.61944e-06 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.663013140929295e+00 -1.663013153805381e+00 1.28761e-08 5.81825e-08 2 1.248191657566695e-01 1.248191361237375e-01 2.96329e-08 2.28658e-07 3 2.055732953810256e+00 2.055732931611716e+00 2.21985e-08 1.76033e-07 ----------------------------------------------------------------------------------------------------- 15 H 1 -2.311528619253887e-02 -2.311519282327826e-02 9.33693e-08 1.63453e-07 2 -6.234715080676955e-01 -6.234715014015815e-01 6.66611e-09 2.66543e-08 3 6.686610360331195e-01 6.686610404389421e-01 4.40582e-09 9.22592e-08 ----------------------------------------------------------------------------------------------------- 16 H 1 1.699769620490397e+00 1.699769616826849e+00 3.66355e-09 5.32851e-07 2 -4.353589450386531e-01 -4.353589300638972e-01 1.49748e-08 3.73810e-06 3 -2.103137452111797e+00 -2.103137461330947e+00 9.21915e-09 3.03332e-07 ----------------------------------------------------------------------------------------------------- 17 H 1 1.589223304408089e+00 1.589223297367577e+00 7.04051e-09 1.23115e-07 2 1.165795464104936e+00 1.165795521425075e+00 5.73201e-08 2.25247e-06 3 3.516910530491075e+00 3.516910532748702e+00 2.25763e-09 5.90820e-07 ----------------------------------------------------------------------------------------------------- 18 H 1 2.392315374304914e+00 2.392315462153148e+00 8.78482e-08 2.09971e-06 2 2.102386027921995e+00 2.102385848022915e+00 1.79899e-07 2.37420e-06 3 1.163830263612143e+00 1.163830107677045e+00 1.55935e-07 9.71573e-07 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.088401325159517e+00 -2.088401303478393e+00 2.16811e-08 2.28575e-07 2 1.686379155145319e+00 1.686379073265225e+00 8.18801e-08 3.55935e-07 3 -1.508012394101393e+00 -1.508012381517922e+00 1.25835e-08 2.53927e-06 ----------------------------------------------------------------------------------------------------- 20 H 1 1.410255979996239e-01 1.410255754469157e-01 2.25527e-08 1.95636e-07 2 -3.319769942577182e+00 -3.319769929408486e+00 1.31687e-08 3.61890e-07 3 -1.755937532335887e+00 -1.755937534736045e+00 2.40016e-09 2.79330e-07 ----------------------------------------------------------------------------------------------------- 21 H 1 -6.073566388298613e-02 -6.073548443277395e-02 1.79450e-07 1.81806e-06 2 3.599936956064110e-01 3.599937457034197e-01 5.00970e-08 1.88370e-06 3 4.019784824122068e-01 4.019785053157156e-01 2.29035e-08 1.24524e-06 ----------------------------------------------------------------------------------------------------- 22 H 1 -9.266163637652403e-02 -9.266163900390925e-02 2.62739e-09 9.45610e-07 2 1.420928104807426e+00 1.420928261414696e+00 1.56607e-07 8.23646e-07 3 3.597754787922571e-01 3.597755022474263e-01 2.34552e-08 3.93694e-07 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.858730057486160e-01 -1.858729269858853e-01 7.87627e-08 3.67468e-06 2 6.372620286375220e-02 6.372604437001177e-02 1.58494e-07 3.84176e-07 3 -1.975173649201318e-01 -1.975174671219057e-01 1.02202e-07 3.13226e-06 ----------------------------------------------------------------------------------------------------- 24 H 1 -1.174159759526625e+00 -1.174159867029027e+00 1.07502e-07 1.41370e-05 * 2 1.454006336957914e+00 1.454006479626150e+00 1.42668e-07 5.05016e-07 3 -4.010576063022895e-01 -4.010576938720182e-01 8.75697e-08 1.43886e-06 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.190934791621896e-01 -3.190935022848647e-01 2.31227e-08 7.65934e-07 2 4.199715684297014e+00 4.199715661959891e+00 2.23371e-08 3.85322e-07 3 -1.895481879808907e+00 -1.895481799806752e+00 8.00022e-08 3.32047e-06 ----------------------------------------------------------------------------------------------------- 26 H 1 -2.363616845540452e+00 -2.363616837880557e+00 7.65989e-09 2.52713e-07 2 -2.865292628224295e-01 -2.865292165931411e-01 4.62293e-08 2.65440e-06 3 3.208819913316929e-01 3.208812369094463e-01 7.54422e-07 1.02696e-06 ----------------------------------------------------------------------------------------------------- 27 H 1 1.439334248128784e+00 1.439334290173222e+00 4.20444e-08 3.74483e-07 2 -1.998341705562009e+00 -1.998341700362972e+00 5.19904e-09 7.58113e-07 3 3.835505132371381e-01 3.835505852389030e-01 7.20018e-08 2.10178e-06 ----------------------------------------------------------------------------------------------------- 28 H 1 1.071232986957856e+00 1.071233044734965e+00 5.77771e-08 2.34173e-07 2 1.863085991301363e-01 1.863085784475894e-01 2.06825e-08 1.52690e-07 3 -4.688324698662123e-01 -4.688324408409806e-01 2.90252e-08 4.92634e-07 ----------------------------------------------------------------------------------------------------- 29 H 1 -8.571058562606666e-01 -8.571055136110106e-01 3.42650e-07 6.34982e-07 2 -2.858897114073202e+00 -2.858897049354591e+00 6.47186e-08 1.13570e-06 3 2.061148070142323e-01 2.061145961239507e-01 2.10890e-07 8.72465e-07 ----------------------------------------------------------------------------------------------------- 30 H 1 -2.539653395851369e+00 -2.539653413682177e+00 1.78308e-08 2.48520e-07 2 -8.216998551773240e-01 -8.216998254430870e-01 2.97342e-08 3.18778e-07 3 2.168362930365920e+00 2.168362890555963e+00 3.98100e-08 5.95676e-08 ----------------------------------------------------------------------------------------------------- 31 H 1 -7.635282789785386e-01 -7.635281843699455e-01 9.46086e-08 2.59653e-07 2 -2.272721853255207e-01 -2.272720990573485e-01 8.62682e-08 1.51344e-07 3 -1.351348950891664e+00 -1.351348968033876e+00 1.71422e-08 4.36333e-07 ----------------------------------------------------------------------------------------------------- 32 H 1 3.215247819795138e+00 3.215247812893476e+00 6.90166e-09 2.16793e-07 2 1.650300911275080e-01 1.650301148832594e-01 2.37558e-08 2.48594e-07 3 -1.756830850411115e+00 -1.756830814549822e+00 3.58613e-08 3.14676e-07 ----------------------------------------------------------------------------------------------------- * 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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 4.03930e-06 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 = N | a0 = 3.053530693054199 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -3.980075948620828e+00 -3.980075992900845e+00 4.42800e-08 3.84967e-06 2 -5.407747849315264e+00 -5.407749227845636e+00 1.37853e-06 5.26815e-06 3 -3.517482586812152e+00 -3.517482230652049e+00 3.56160e-07 6.62494e-06 ----------------------------------------------------------------------------------------------------- 2 N 1 6.929424862117250e+00 6.929429229673602e+00 4.36756e-06 3.98385e-05 2 4.599013432207491e+00 4.599021509619631e+00 8.07741e-06 2.67784e-05 3 6.996901440451651e+00 6.996904035679786e+00 2.59523e-06 4.92572e-05 ----------------------------------------------------------------------------------------------------- 3 N 1 5.144962763646668e+00 5.144963135568347e+00 3.71922e-07 2.41534e-05 2 2.149420668090166e+00 2.149420996986189e+00 3.28896e-07 1.22775e-06 3 4.163032217704532e+00 4.163031227894957e+00 9.89810e-07 1.49593e-05 ----------------------------------------------------------------------------------------------------- 4 N 1 1.505588495251228e+00 1.505590262285383e+00 1.76703e-06 8.03198e-07 2 1.248109227756487e+01 1.248109108145275e+01 1.19611e-06 2.19046e-06 3 4.844221554410190e+00 4.844220931558643e+00 6.22852e-07 5.43487e-05 ----------------------------------------------------------------------------------------------------- 5 N 1 5.195034798924053e+00 5.195032349625740e+00 2.44930e-06 8.69958e-06 2 -8.813186275088580e-01 -8.813181592890458e-01 4.68220e-07 2.50645e-05 3 5.314018408228960e-02 5.313916267923453e-02 1.02140e-06 4.30552e-06 ----------------------------------------------------------------------------------------------------- 6 N 1 3.099630883053810e+00 3.099632299918836e+00 1.41687e-06 2.24828e-06 2 -4.664564581789389e+00 -4.664565140043979e+00 5.58255e-07 7.77831e-06 3 9.811105860033433e-01 9.811086041694973e-01 1.98183e-06 4.12998e-06 ----------------------------------------------------------------------------------------------------- 7 N 1 -2.929762082827347e+00 -2.929763133925954e+00 1.05110e-06 2.57426e-06 2 1.645674312189049e+00 1.645674093141273e+00 2.19048e-07 1.44478e-06 3 -4.755042505736906e+00 -4.755042109569671e+00 3.96167e-07 8.23698e-07 ----------------------------------------------------------------------------------------------------- 8 N 1 -1.228865000211499e+01 -1.228864914437319e+01 8.57742e-07 7.58605e-05 2 1.864345777442573e+01 1.864348040546033e+01 2.26310e-05 2.33647e-04 3 1.595753301277732e+01 1.595752778775790e+01 5.22502e-06 6.70856e-05 ----------------------------------------------------------------------------------------------------- 9 N 1 -2.693701083640582e-01 -2.693717508238170e-01 1.64246e-06 3.44963e-05 2 -8.769002570470750e-01 -8.769021748865878e-01 1.91784e-06 5.09998e-06 3 3.624231330630874e+00 3.624230299055243e+00 1.03158e-06 1.78820e-05 ----------------------------------------------------------------------------------------------------- 10 N 1 -1.726337040160788e+00 -1.726337224534141e+00 1.84373e-07 1.73293e-06 2 1.086167437143309e-01 1.086220677229889e-01 5.32401e-06 2.77607e-06 3 -3.377185452201827e+00 -3.377187405408124e+00 1.95321e-06 1.36116e-05 ----------------------------------------------------------------------------------------------------- 11 N 1 1.354255048021820e+01 1.354256662371824e+01 1.61435e-05 8.62315e-05 2 -1.671531305210487e+01 -1.671529691111796e+01 1.61410e-05 2.82512e-04 3 1.016756503026511e+01 1.016756989468259e+01 4.86442e-06 4.53283e-02 * ----------------------------------------------------------------------------------------------------- 12 N 1 -2.575159649156283e+00 -2.575186698738515e+00 2.70496e-05 1.96673e-04 2 2.614082607490699e+00 2.614079269174469e+00 3.33832e-06 5.12100e-05 3 1.043703149914292e+01 1.043707420799153e+01 4.27088e-05 1.85697e-04 ----------------------------------------------------------------------------------------------------- 13 N 1 -4.229984439098622e+00 -4.229977483625195e+00 6.95547e-06 2.00162e-05 2 -4.146612141414469e+00 -4.146609271187843e+00 2.87023e-06 9.58257e-06 3 1.160347280992550e+01 1.160347586013184e+01 3.05021e-06 2.61352e-05 ----------------------------------------------------------------------------------------------------- 14 N 1 3.613092072197841e+00 3.613092245943972e+00 1.73746e-07 2.72018e-06 2 6.369959774199334e+00 6.369959742735841e+00 3.14635e-08 3.17863e-06 3 -4.910143897510080e+00 -4.910144501961056e+00 6.04451e-07 1.19472e-06 ----------------------------------------------------------------------------------------------------- 15 N 1 -3.373091240696681e+00 -3.373090425504648e+00 8.15192e-07 1.95128e-05 2 -1.730774155403364e+01 -1.730774158623141e+01 3.21978e-08 3.34152e-05 3 1.120127209386821e+00 1.120126401160243e+00 8.08227e-07 1.62188e-05 ----------------------------------------------------------------------------------------------------- 16 N 1 -5.629058462023155e+00 -5.629047010194225e+00 1.14518e-05 5.55117e-05 2 1.517837208748773e+00 1.517836540392230e+00 6.68357e-07 5.31340e-04 * 3 3.765795810283387e+00 3.765802268216434e+00 6.45793e-06 1.57103e-04 ----------------------------------------------------------------------------------------------------- 17 N 1 3.300020956453373e+00 3.300021135940719e+00 1.79487e-07 3.66699e-05 2 -3.254252584580009e-01 -3.254243981048461e-01 8.60353e-07 2.37804e-01 * 3 2.824828644800668e-01 2.824849727711637e-01 2.10829e-06 3.26510e-05 ----------------------------------------------------------------------------------------------------- 18 N 1 4.352611050023956e+00 4.352602695331995e+00 8.35469e-06 2.66482e-05 2 9.109481358134786e+00 9.109467311631981e+00 1.40465e-05 1.45854e-04 3 -8.882169952852989e+00 -8.882180063568338e+00 1.01107e-05 1.81777e-04 ----------------------------------------------------------------------------------------------------- 19 N 1 -5.859616265687515e+00 -5.859625850067669e+00 9.58438e-06 1.83504e-04 2 -1.904180448673335e+00 -1.904196285499567e+00 1.58368e-05 3.58501e-05 3 1.219329866352308e-01 1.219313724197065e-01 1.61422e-06 7.82064e-05 ----------------------------------------------------------------------------------------------------- 20 N 1 5.861689612153884e+00 5.861658103203331e+00 3.15090e-05 1.17756e-04 2 4.058413125985549e+00 4.058413286410085e+00 1.60425e-07 1.12753e-05 3 -2.934764713049526e+00 -2.934764822861109e+00 1.09812e-07 1.35974e-05 ----------------------------------------------------------------------------------------------------- 21 N 1 -7.950109912985773e-01 -7.950102691802911e-01 7.22118e-07 1.73977e-05 2 1.308972778576986e+00 1.308971454509283e+00 1.32407e-06 3.46431e-06 3 -5.294090059198035e+00 -5.294090538038941e+00 4.78841e-07 1.20395e-05 ----------------------------------------------------------------------------------------------------- 22 N 1 -4.431195098212986e+00 -4.431210226011351e+00 1.51278e-05 9.47747e-05 2 9.300872468760668e+00 9.300872562043708e+00 9.32830e-08 8.58966e-05 3 -9.738015018326498e+00 -9.738012021002049e+00 2.99732e-06 1.68608e-05 ----------------------------------------------------------------------------------------------------- 23 N 1 -6.763951362311830e-01 -6.763955557582115e-01 4.19527e-07 3.43188e-06 2 -1.492084703920754e+00 -1.492083233217216e+00 1.47070e-06 1.17595e-05 3 1.974661922909809e+00 1.974661924266552e+00 1.35674e-09 1.89204e-05 ----------------------------------------------------------------------------------------------------- 24 N 1 -1.185773134387793e+00 -1.185788395909106e+00 1.52615e-05 2.82666e-05 2 6.175975659335840e+00 6.175971359015706e+00 4.30032e-06 1.43003e-04 3 3.459613192729575e+00 3.459624070001111e+00 1.08773e-05 5.39198e-05 ----------------------------------------------------------------------------------------------------- 25 N 1 8.847831492193587e+00 8.847767713693427e+00 6.37785e-05 1.07163e-04 2 -4.550031032240724e+00 -4.550036347224731e+00 5.31498e-06 6.28092e-05 3 -1.249995055575789e+01 -1.249996333497019e+01 1.27792e-05 2.39843e-04 ----------------------------------------------------------------------------------------------------- 26 N 1 1.084470752088916e+00 1.084481989493364e+00 1.12374e-05 4.30233e-04 2 -1.178048921335476e+01 -1.178050834960930e+01 1.91363e-05 8.05901e-04 * 3 -1.114914830312939e+00 -1.114870491678227e+00 4.43386e-05 2.51857e-04 ----------------------------------------------------------------------------------------------------- 27 N 1 4.387510843595561e+00 4.387499570184061e+00 1.12734e-05 9.49181e-05 2 -2.211611332811708e+00 -2.211618776112822e+00 7.44330e-06 1.82748e-04 3 -9.256608090876744e+00 -9.256597238702842e+00 1.08522e-05 7.59011e-05 ----------------------------------------------------------------------------------------------------- 28 N 1 1.512362075936544e+00 1.512365079979115e+00 3.00404e-06 4.33032e-04 2 3.202848462793938e-01 3.202846135661434e-01 2.32713e-07 1.15264e-04 3 -1.614454375188430e-01 -1.614338391060848e-01 1.15984e-05 1.17973e-05 ----------------------------------------------------------------------------------------------------- 29 N 1 -1.218722118082084e+01 -1.218720625721291e+01 1.49236e-05 1.83092e-04 2 -8.893029759093508e+00 -8.893027924388281e+00 1.83471e-06 1.80481e-04 3 -1.927591931314516e+01 -1.927602911089158e+01 1.09798e-04 3.19980e-04 ----------------------------------------------------------------------------------------------------- 30 N 1 -1.269885236761246e+00 -1.269875031663990e+00 1.02051e-05 3.37092e-02 * 2 1.960463780863924e+00 1.960458040524107e+00 5.74034e-06 4.71791e-05 3 -1.741238372915900e+00 -1.741258880620831e+00 2.05077e-05 1.14097e-04 ----------------------------------------------------------------------------------------------------- 31 N 1 -4.955689154145341e+00 -4.955707840853834e+00 1.86867e-05 5.93144e-05 2 -4.818077646690478e+00 -4.818075853371075e+00 1.79332e-06 5.68797e-06 3 5.448597329593444e+00 5.448597393866696e+00 6.42733e-08 8.47634e-05 ----------------------------------------------------------------------------------------------------- 32 N 1 -1.450596724662770e-02 -1.450008357587159e-02 5.88367e-06 4.55746e-02 * 2 3.611508641889235e+00 3.611515474766338e+00 6.83288e-06 7.32338e-05 3 2.457519804803424e+00 2.457449772131057e+00 7.00327e-05 3.78497e-04 ----------------------------------------------------------------------------------------------------- * 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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 7.18462e-05 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 = O | a0 = 3.678769588470459 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -2.123548140493400e-01 -2.123548457880330e-01 3.17387e-08 2.35379e-07 2 -2.001787203094269e-01 -2.001787349061058e-01 1.45967e-08 1.59147e-08 3 -2.460648664978985e-01 -2.460648573816933e-01 9.11621e-09 6.78771e-08 ----------------------------------------------------------------------------------------------------- 2 O 1 -1.381168748546224e-01 -1.381169136089108e-01 3.87543e-08 9.91872e-08 2 1.324714649143602e-01 1.324714389318362e-01 2.59825e-08 2.96373e-07 3 -5.657471923066479e-01 -5.657471921660477e-01 1.40600e-10 1.00387e-06 ----------------------------------------------------------------------------------------------------- 3 O 1 7.127012450367379e-01 7.127012744380103e-01 2.94013e-08 5.17433e-05 * 2 -6.045421657567823e-01 -6.045420614517444e-01 1.04305e-07 2.87280e-06 3 -7.684797309074152e-01 -7.684796857802935e-01 4.51271e-08 1.10337e-06 ----------------------------------------------------------------------------------------------------- 4 O 1 -4.810125021840430e-01 -4.810084518697420e-01 4.05031e-06 1.98545e+00 * 2 -3.570867660866548e-01 -3.570869597329341e-01 1.93646e-07 6.75048e-05 * 3 2.938294361935602e-01 2.938359401002041e-01 6.50391e-06 5.70811e-05 * ----------------------------------------------------------------------------------------------------- 5 O 1 -4.161839704708558e-01 -4.161840215841251e-01 5.11133e-08 4.22010e-07 2 -4.036367696778559e-01 -4.036368091910720e-01 3.95132e-08 1.28027e-06 3 3.425638226352783e-01 3.425638137976444e-01 8.83763e-09 2.61918e-07 ----------------------------------------------------------------------------------------------------- 6 O 1 3.122664107852775e-01 3.122664008861916e-01 9.89909e-09 5.14234e-08 2 -5.671521486057974e-02 -5.671506117991262e-02 1.53681e-07 2.02210e-06 3 -4.145171135422808e-01 -4.145177018906551e-01 5.88348e-07 1.06114e-06 ----------------------------------------------------------------------------------------------------- 7 O 1 2.840907544345866e-01 2.840907314100989e-01 2.30245e-08 1.65749e-08 2 -4.437189771252499e-01 -4.437190697213880e-01 9.25961e-08 1.02423e-06 3 -1.068820010147069e-01 -1.068817519418440e-01 2.49073e-07 1.49868e-06 ----------------------------------------------------------------------------------------------------- 8 O 1 -3.675714522895703e-01 -3.675714909909334e-01 3.87014e-08 1.92974e-07 2 -9.687481358720164e-02 -9.687480802416491e-02 5.56304e-09 2.71495e-06 3 5.621428504612427e-01 5.621423777515978e-01 4.72710e-07 1.84716e-01 * ----------------------------------------------------------------------------------------------------- 9 O 1 -4.262258388081462e-01 -4.262258425271514e-01 3.71901e-09 7.04095e-07 2 -1.083980771525122e-01 -1.083981275523892e-01 5.03999e-08 2.21841e-07 3 -3.717727837402655e-01 -3.717727538592480e-01 2.98810e-08 4.44726e-07 ----------------------------------------------------------------------------------------------------- 10 O 1 4.452038300803223e-01 4.452038739582399e-01 4.38779e-08 7.53806e-07 2 1.596199366825958e-01 1.596199058291405e-01 3.08535e-08 1.07601e-07 3 -2.626149162150776e-01 -2.626149098939995e-01 6.32108e-09 1.05305e-06 ----------------------------------------------------------------------------------------------------- 11 O 1 -3.626087399913119e-01 -3.626090116822413e-01 2.71691e-07 8.32100e-07 2 6.945957776697453e-02 6.945899717711083e-02 5.80590e-07 6.11190e-07 3 5.745734959236740e-02 5.745737445006508e-02 2.48577e-08 1.41633e-07 ----------------------------------------------------------------------------------------------------- 12 O 1 -3.913649973571987e-01 -3.913650096369547e-01 1.22798e-08 1.26253e-07 2 2.821533340242451e-01 2.821533398415463e-01 5.81730e-09 8.51800e-08 3 1.897408392636153e-01 1.897404540194597e-01 3.85244e-07 2.26406e-06 ----------------------------------------------------------------------------------------------------- 13 O 1 -2.389943477284824e-01 -2.389941070956359e-01 2.40633e-07 1.52004e-05 * 2 1.849846926986178e-01 1.849853585469581e-01 6.65848e-07 6.16434e-06 3 -4.951551370758888e-01 -4.951551224876950e-01 1.45882e-08 1.21532e-06 ----------------------------------------------------------------------------------------------------- 14 O 1 2.791113011805275e-01 2.791099399010818e-01 1.36128e-06 2.21412e-06 2 2.864776316070653e-01 2.864771936626688e-01 4.37944e-07 2.12506e-06 3 -2.951671260138431e-01 -2.951672206903447e-01 9.46765e-08 1.33184e-06 ----------------------------------------------------------------------------------------------------- 15 O 1 5.106446816302402e-01 5.106455351470797e-01 8.53517e-07 7.98403e-07 2 -4.462500079235435e-01 -4.462499521064838e-01 5.58171e-08 6.04179e-07 3 4.795368792493739e-01 4.795352115225741e-01 1.66773e-06 1.56796e-06 ----------------------------------------------------------------------------------------------------- 16 O 1 1.497543562279315e-01 1.497543265596867e-01 2.96682e-08 2.00307e-07 2 4.449166519622255e-01 4.449166284607167e-01 2.35015e-08 3.16158e-08 3 1.013544625873244e-03 1.013443908196523e-03 1.00718e-07 1.07445e-06 ----------------------------------------------------------------------------------------------------- 17 O 1 -4.732631353062095e-01 -4.732631626367217e-01 2.73305e-08 2.98140e-07 2 -4.349295345838290e-02 -4.349298206321986e-02 2.86048e-08 2.53822e-07 3 -4.033353151961417e-01 -4.033352676910534e-01 4.75051e-08 2.72286e-07 ----------------------------------------------------------------------------------------------------- 18 O 1 5.659304891133905e-01 5.659292262664440e-01 1.26285e-06 2.92499e-05 * 2 -2.709947926670204e-01 -2.709948042734482e-01 1.16064e-08 3.27904e-07 3 -4.591180079209901e-01 -4.591197871297462e-01 1.77921e-06 1.36135e-05 * ----------------------------------------------------------------------------------------------------- 19 O 1 -2.803374317229113e-01 -2.803373487406714e-01 8.29822e-08 1.09256e-06 2 -2.106899630081786e-01 -2.106899902764942e-01 2.72683e-08 2.24097e-07 3 5.091148453728221e-01 5.091148008243741e-01 4.45484e-08 1.26966e-07 ----------------------------------------------------------------------------------------------------- 20 O 1 -2.097907875706060e-01 -2.097905907020723e-01 1.96869e-07 3.41843e-06 2 -8.552005685613072e-02 -8.551794796295192e-02 2.10889e-06 3.31027e-05 * 3 5.119272399199124e-01 5.119279377506524e-01 6.97831e-07 2.74532e-04 * ----------------------------------------------------------------------------------------------------- 21 O 1 -1.374236343754762e-01 -1.374236648163189e-01 3.04408e-08 1.61942e-07 2 -2.883569042371266e-01 -2.883569260986107e-01 2.18615e-08 1.06018e-07 3 -1.381871442478688e-01 -1.381871673059520e-01 2.30581e-08 9.81327e-08 ----------------------------------------------------------------------------------------------------- 22 O 1 3.872853042068025e-01 3.872852545931904e-01 4.96136e-08 1.11634e-06 2 4.119510266440589e-01 4.119511052622525e-01 7.86182e-08 7.62487e-07 3 -5.336282649844437e-01 -5.336283014535989e-01 3.64692e-08 7.28874e-08 ----------------------------------------------------------------------------------------------------- 23 O 1 -2.669051589262492e-01 -2.669051850338429e-01 2.61076e-08 9.96688e-08 2 3.138572240723297e-01 3.138571681943856e-01 5.58779e-08 1.33087e-06 3 3.090854038738080e-01 3.090854906627654e-01 8.67890e-08 3.55672e-07 ----------------------------------------------------------------------------------------------------- 24 O 1 7.418685307958773e-01 7.418685476514627e-01 1.68556e-08 8.38848e-07 2 -5.293713239886817e-01 -5.293713350642253e-01 1.10755e-08 3.00576e-06 3 6.031988170686979e-01 6.031989360687977e-01 1.19000e-07 1.40108e-06 ----------------------------------------------------------------------------------------------------- 25 O 1 -3.336811606715427e-01 -3.336814495390126e-01 2.88867e-07 1.57450e-06 2 2.300127626795422e-01 2.300124730350131e-01 2.89645e-07 1.90816e+00 * 3 -3.364169696580852e-01 -3.364119982440089e-01 4.97141e-06 2.63286e-04 * ----------------------------------------------------------------------------------------------------- 26 O 1 2.578888810659181e-01 2.578888152185555e-01 6.58474e-08 1.82739e-07 2 5.097390504958579e-01 5.097390703029026e-01 1.98070e-08 1.65782e-06 3 4.513315332755362e-01 4.513314315741159e-01 1.01701e-07 3.97413e-07 ----------------------------------------------------------------------------------------------------- 27 O 1 2.821235370965693e-01 2.821283779016234e-01 4.84081e-06 9.36509e-06 2 -1.251746150362224e-02 -1.251451419216410e-02 2.94731e-06 4.78389e-06 3 1.962041154007983e-01 1.962043674301936e-01 2.52029e-07 3.97244e-05 * ----------------------------------------------------------------------------------------------------- 28 O 1 -3.359573537215736e-01 -3.359572772306299e-01 7.64909e-08 4.89215e-07 2 2.702301091426246e-01 2.702301067888135e-01 2.35381e-09 1.16551e-07 3 3.149185982356767e-01 3.149185446821564e-01 5.35535e-08 1.00067e-06 ----------------------------------------------------------------------------------------------------- 29 O 1 -1.232898749386678e-01 -1.232899512853101e-01 7.63466e-08 5.17495e-07 2 -5.910235051952778e-02 -5.910278771247984e-02 4.37193e-07 2.47593e-06 3 2.688607030922044e-01 2.688608515026969e-01 1.48410e-07 1.81193e-01 * ----------------------------------------------------------------------------------------------------- 30 O 1 3.135686483288120e-02 3.135689121922446e-02 2.63863e-08 1.13265e-06 2 4.227500406660268e-01 4.227500151130764e-01 2.55530e-08 1.56464e-06 3 -2.598324212087886e-01 -2.598323603970448e-01 6.08117e-08 2.40863e-06 ----------------------------------------------------------------------------------------------------- 31 O 1 4.827575146847927e-01 4.827572747014414e-01 2.39983e-07 3.79723e-06 2 2.136945398572471e-02 2.136943221083729e-02 2.17749e-08 4.62434e-07 3 3.671682691839781e-01 3.671681797442669e-01 8.94397e-08 2.40292e-07 ----------------------------------------------------------------------------------------------------- 32 O 1 -2.479016262050484e-01 -2.478992443719681e-01 2.38183e-06 7.06630e-06 2 4.774543613762283e-01 4.774542865449294e-01 7.48313e-08 7.31760e-06 3 1.988247430855965e-01 1.988246624400681e-01 8.06455e-08 2.04459e-06 ----------------------------------------------------------------------------------------------------- * 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 = 27, direction = 2: |F_model - F_numer| error = ----------------------- = 2.35511e-04 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 = B H N O | a0 = 3.392469820364794 | (Configuration in file "config-BHNO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 3.451206214896301e-01 3.451251375635084e-01 4.51607e-06 8.39512e-06 2 1.531049316596425e-01 1.530887339270754e-01 1.61977e-05 6.56918e-04 3 -2.853735567683943e-01 -2.853526613268462e-01 2.08954e-05 2.10007e-03 ----------------------------------------------------------------------------------------------------- 2 B 1 2.110242377681011e+00 2.110207862738499e+00 3.45149e-05 3.94221e-03 * 2 -6.919150259329392e-01 -6.919256190895012e-01 1.05932e-05 5.97021e-05 3 2.393158512033096e+00 2.393333173086859e+00 1.74661e-04 5.24328e-05 ----------------------------------------------------------------------------------------------------- 3 N 1 -8.313373691016152e-01 -8.313333134656439e-01 4.05564e-06 2.26631e-04 2 1.871593304540339e+00 1.871566067436952e+00 2.72371e-05 2.75873e-05 3 6.220910720844840e-01 6.220934089947429e-01 2.33691e-06 4.80735e-05 ----------------------------------------------------------------------------------------------------- 4 N 1 1.841658077564424e+00 1.841782307667328e+00 1.24230e-04 6.43251e-03 * 2 1.404695989777054e+00 1.404671753546659e+00 2.42362e-05 4.97534e-04 3 1.044107544471667e+00 1.044105838423502e+00 1.70605e-06 8.79096e-04 ----------------------------------------------------------------------------------------------------- 5 N 1 2.747560093570752e+00 2.747576333579922e+00 1.62400e-05 1.24266e-04 2 5.414538679135661e-01 5.415124304214659e-01 5.85625e-05 1.96509e-04 3 1.649806610789938e+00 1.649850727634650e+00 4.41168e-05 1.73704e-04 ----------------------------------------------------------------------------------------------------- 6 O 1 1.681873778759257e-01 1.681982467533137e-01 1.08689e-05 9.85402e-06 2 -1.578154802669695e+00 -1.578172632528449e+00 1.78299e-05 6.48341e-05 3 1.652195071865860e+00 1.652206998860497e+00 1.19270e-05 3.39593e-04 ----------------------------------------------------------------------------------------------------- 7 B 1 -3.579443452807378e+00 -3.579406819087647e+00 3.66337e-05 2.74727e-05 2 2.405099171712842e+00 2.405130847131988e+00 3.16754e-05 1.20931e-03 3 -2.408305082115711e+00 -2.408275183422030e+00 2.98987e-05 1.10087e-04 ----------------------------------------------------------------------------------------------------- 8 B 1 -1.037215739126290e+00 -1.037225329740443e+00 9.59061e-06 9.49242e-05 2 -1.767673562325568e-01 -1.766899065846157e-01 7.74496e-05 9.89430e-03 * 3 7.905027415309526e-01 7.904655141665187e-01 3.72274e-05 8.60063e-04 ----------------------------------------------------------------------------------------------------- 9 N 1 -1.132431275713711e-01 -1.131978947424728e-01 4.52328e-05 1.01191e-05 2 -1.557076679992633e-01 -1.556968286195226e-01 1.08394e-05 8.95975e-05 3 6.160092031138342e-02 6.158008016595919e-02 2.08401e-05 1.61144e-04 ----------------------------------------------------------------------------------------------------- 10 B 1 -1.405325962525502e+00 -1.405293823988994e+00 3.21385e-05 5.34504e-05 2 -7.112113206084109e-01 -7.112835995005826e-01 7.22789e-05 9.13096e-04 3 3.155701771132577e+00 3.155736745085297e+00 3.49740e-05 2.81085e-04 ----------------------------------------------------------------------------------------------------- 11 O 1 -6.183265126034381e+00 -6.183207167058542e+00 5.79590e-05 1.48240e-03 2 1.883715374702648e+00 1.883773612455367e+00 5.82378e-05 2.73726e-03 3 -1.811641868677280e+00 -1.811598480722440e+00 4.33880e-05 1.36916e-04 ----------------------------------------------------------------------------------------------------- 12 B 1 6.306374626467943e+00 6.306393519133059e+00 1.88927e-05 1.52263e-04 2 -3.860885018772093e+00 -3.860945282230470e+00 6.02635e-05 2.23082e-01 * 3 -9.522421175007016e-01 -9.522481044359327e-01 5.98694e-06 1.66381e-03 ----------------------------------------------------------------------------------------------------- 13 O 1 7.451379383861756e-01 7.451232580336082e-01 1.46804e-05 2.15303e-03 2 3.708800110212939e+00 3.708788548872340e+00 1.15613e-05 4.48696e-05 3 6.932358956182991e-01 6.932303215279172e-01 5.57409e-06 9.91708e-03 * ----------------------------------------------------------------------------------------------------- 14 N 1 -1.336878766092421e+00 -1.336862699598195e+00 1.60665e-05 1.23764e-06 2 -1.751683998812493e+00 -1.751621081389002e+00 6.29174e-05 1.74102e-04 3 4.937444599474471e-01 4.937480666924149e-01 3.60674e-06 7.58210e-04 ----------------------------------------------------------------------------------------------------- 15 B 1 -1.835069417955880e+00 -1.835075931386729e+00 6.51343e-06 8.61321e-05 2 2.219552547317969e-02 2.219830999054556e-02 2.78452e-06 2.65847e-05 3 1.064091913410109e+00 1.064168216832689e+00 7.63034e-05 8.05955e-04 ----------------------------------------------------------------------------------------------------- 16 O 1 -8.303694348793895e-01 -8.304240868092733e-01 5.46519e-05 6.88662e-04 2 3.890125421038073e-01 3.892020626186367e-01 1.89521e-04 6.98500e-04 3 -2.788841327117096e+00 -2.788805491961963e+00 3.58352e-05 9.51867e-03 * ----------------------------------------------------------------------------------------------------- 17 H 1 2.282276465626680e-01 2.282103952541736e-01 1.72513e-05 2.32962e-04 2 1.063465526484185e-01 1.063345419088885e-01 1.20107e-05 1.08291e-03 3 -2.176330075297492e-01 -2.176439789724498e-01 1.09714e-05 3.36406e-03 ----------------------------------------------------------------------------------------------------- 18 O 1 -2.495691537470696e+00 -2.495666156786774e+00 2.53807e-05 1.76868e-03 2 -6.230870928595107e+00 -6.230692862581555e+00 1.78066e-04 3.30418e-03 3 4.003722789041437e+00 4.003609150507626e+00 1.13639e-04 1.12549e-03 ----------------------------------------------------------------------------------------------------- 19 B 1 3.484416821193023e+00 3.484509726414305e+00 9.29052e-05 5.51841e-06 2 6.573937800833571e+00 6.573976853453704e+00 3.90526e-05 8.93743e-04 3 -5.150812087037157e+00 -5.150815316021330e+00 3.22898e-06 5.49462e-05 ----------------------------------------------------------------------------------------------------- 20 H 1 1.156330314264172e+00 1.156311067860031e+00 1.92464e-05 1.47063e-04 2 -1.006030593774956e+00 -1.006008891996178e+00 2.17018e-05 2.59855e-06 3 2.068051938477939e-01 2.068215620106759e-01 1.63682e-05 1.12231e-06 ----------------------------------------------------------------------------------------------------- 21 H 1 -7.346893475119053e-01 -7.346346173753093e-01 5.47301e-05 2.76138e-03 2 1.469695018822478e+00 1.469783300778634e+00 8.82820e-05 4.21508e-05 3 -4.693110869718718e-01 -4.692509240539847e-01 6.01629e-05 9.77419e-05 ----------------------------------------------------------------------------------------------------- 22 H 1 6.707233982248325e-01 6.706725436444855e-01 5.08546e-05 2.66049e-04 2 1.026357644154118e+00 1.026353423887471e+00 4.22027e-06 1.28185e-04 3 -9.275883285354544e-01 -9.275465672416260e-01 4.17613e-05 1.87519e-03 ----------------------------------------------------------------------------------------------------- 23 O 1 -1.887555662884661e+00 -1.887535767133528e+00 1.98958e-05 6.00735e-05 2 2.280452419891451e+00 2.280445023282674e+00 7.39661e-06 1.19742e-05 3 2.263164663032765e-01 2.262681041334140e-01 4.83622e-05 5.00279e-05 ----------------------------------------------------------------------------------------------------- 24 N 1 -1.318044887257411e+00 -1.318034365036091e+00 1.05222e-05 1.94098e-05 2 -5.314075599928581e+00 -5.314059441836838e+00 1.61581e-05 2.38525e-04 3 1.628390588922178e-01 1.628357943664828e-01 3.26453e-06 4.31775e-06 ----------------------------------------------------------------------------------------------------- 25 H 1 1.883492295749985e-01 1.885194416228544e-01 1.70212e-04 3.08705e-05 2 -5.973019129294896e-01 -5.973172867558509e-01 1.53738e-05 1.17106e-03 3 -1.617331771437347e+00 -1.617377467093876e+00 4.56957e-05 2.08493e-03 ----------------------------------------------------------------------------------------------------- 26 H 1 -1.324114530898962e-01 -1.324388744106939e-01 2.74213e-05 6.31056e-05 2 6.947215493079856e-01 6.944540564338985e-01 2.67493e-04 3.40617e-05 3 4.970659025817247e-01 4.970612947883183e-01 4.60779e-06 8.95041e-05 ----------------------------------------------------------------------------------------------------- 27 N 1 -4.015704742660746e-01 -4.015834482573433e-01 1.29740e-05 6.42701e-06 2 3.229065996258945e+00 3.229096496135314e+00 3.04999e-05 2.65797e-05 3 1.458128473055327e-01 1.457932087401307e-01 1.96386e-05 4.94416e-06 ----------------------------------------------------------------------------------------------------- 28 N 1 1.483978049456000e+00 1.483996357486280e+00 1.83080e-05 6.49148e-06 2 -1.190188654361463e+00 -1.190185597933112e+00 3.05643e-06 4.21128e-05 3 1.312958612005232e-01 1.311901605703642e-01 1.05701e-04 1.01696e-04 ----------------------------------------------------------------------------------------------------- 29 O 1 3.472253810928289e+00 3.472381359518855e+00 1.27549e-04 1.87921e-03 2 -1.381341269841967e+00 -1.381363508020845e+00 2.22382e-05 4.56454e-04 3 -4.040383400710582e-01 -4.040318933231380e-01 6.44675e-06 1.55146e-04 ----------------------------------------------------------------------------------------------------- 30 H 1 1.016839184150309e+00 1.016760370526868e+00 7.88136e-05 8.09748e-06 2 -1.688303966737716e+00 -1.688325678313917e+00 2.17116e-05 3.42932e-06 3 -1.289925676859733e+00 -1.289928978137012e+00 3.30128e-06 3.04868e-05 ----------------------------------------------------------------------------------------------------- 31 H 1 -4.339487476390247e-01 -4.339655495207904e-01 1.68019e-05 2.99412e-05 2 4.994699415011701e-01 4.994701790844880e-01 2.37583e-07 1.57223e-03 3 1.516779601282539e-01 1.517056218627476e-01 2.76617e-05 1.31572e-05 ----------------------------------------------------------------------------------------------------- 32 B 1 -1.409339061176260e+00 -1.409338664578755e+00 3.96598e-07 1.42395e-05 2 -1.925279624317429e+00 -1.925287825392396e+00 8.20107e-06 6.91200e-05 3 -8.227283418750218e-01 -8.227234408724936e-01 4.90100e-06 1.80936e-03 ----------------------------------------------------------------------------------------------------- * 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 = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 9.02889e-04 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.02889e-04 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: D Comment: The letter grade D was assigned because the normalized error in the computation was 9.02889e-04 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.