!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 Supported species : C H 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 = C | a0 = 2.698162078857422 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.892526101652328e+01 1.892526091417206e+01 1.02351e-07 8.01118e-07 2 -2.555854472214744e+00 -2.555854412714965e+00 5.94998e-08 7.73617e-06 * 3 2.627643294009180e+01 2.627643293986422e+01 2.27583e-10 9.51484e-07 ----------------------------------------------------------------------------------------------------- 2 C 1 -3.245038374484796e+00 -3.245038518817682e+00 1.44333e-07 3.18094e-06 * 2 1.621658146597001e+00 1.621658532781528e+00 3.86185e-07 2.44348e-05 * 3 -2.038444484303028e+01 -2.038444484977703e+01 6.74675e-09 1.14617e-05 * ----------------------------------------------------------------------------------------------------- 3 C 1 -2.501078202272355e+01 -2.501078196464564e+01 5.80779e-08 2.95025e-07 2 -7.268384053594373e+00 -7.268384311758480e+00 2.58164e-07 5.74841e-07 3 -1.341581253574912e+01 -1.341581248110888e+01 5.46402e-08 3.07709e-02 * ----------------------------------------------------------------------------------------------------- 4 C 1 -5.432390310832368e+00 -5.432390909409542e+00 5.98577e-07 1.79116e-06 2 -1.482887053102101e+00 -1.482886227674477e+00 8.25428e-07 1.88495e-05 * 3 -5.449960924332823e+00 -5.449960811432637e+00 1.12900e-07 5.51133e-06 * ----------------------------------------------------------------------------------------------------- 5 C 1 -1.229867509142589e+01 -1.229867508832568e+01 3.10021e-09 9.77024e-09 2 3.831067433667478e+00 3.831067436205191e+00 2.53771e-09 6.44403e-09 3 -3.579575771378624e+01 -3.579575771446337e+01 6.77126e-10 2.15972e-08 ----------------------------------------------------------------------------------------------------- 6 C 1 -1.528550774740665e+01 -1.528550774676850e+01 6.38153e-10 1.20234e-08 2 -1.197269080813187e+01 -1.197269080792241e+01 2.09466e-10 2.80507e-09 3 3.120608869191278e+00 3.120608864753470e+00 4.43781e-09 1.00401e-08 ----------------------------------------------------------------------------------------------------- 7 C 1 3.279235793082626e+01 3.279235793837913e+01 7.55286e-09 1.59349e-07 2 -3.769960614853117e+01 -3.769960614756114e+01 9.70026e-10 1.23429e-07 3 -2.911086642755431e+01 -2.911086643665648e+01 9.10217e-09 4.73844e-07 ----------------------------------------------------------------------------------------------------- 8 C 1 3.909739419351060e+01 3.909739423919564e+01 4.56850e-08 5.56445e-08 2 -7.821826063145168e+01 -7.821826065066476e+01 1.92131e-08 2.58930e-07 3 3.880503213446514e+01 3.880503204843717e+01 8.60280e-08 4.59461e-07 ----------------------------------------------------------------------------------------------------- 9 C 1 -5.473607739915560e+00 -5.473607742662336e+00 2.74678e-09 3.61023e-08 2 1.341974046973344e+01 1.341974046154541e+01 8.18804e-09 3.05041e-08 3 -2.641713861276987e+00 -2.641713868398570e+00 7.12158e-09 1.99883e-07 ----------------------------------------------------------------------------------------------------- 10 C 1 7.449373460008239e+00 7.449373444881917e+00 1.51263e-08 5.56389e-08 2 -1.199169647886475e+01 -1.199169646547293e+01 1.33918e-08 1.67484e-07 3 -7.696684005539498e-01 -7.696683487542291e-01 5.17997e-08 1.27426e-07 ----------------------------------------------------------------------------------------------------- 11 C 1 -5.359987858857676e+01 -5.359988041621592e+01 1.82764e-06 1.67806e-05 * 2 3.481169852969474e+00 3.481169695225773e+00 1.57744e-07 3.05436e-06 * 3 -6.220591760420319e+01 -6.220591828264003e+01 6.78437e-07 1.18142e-06 ----------------------------------------------------------------------------------------------------- 12 C 1 -1.068909411053835e+01 -1.068909410559715e+01 4.94119e-09 2.69588e-07 2 -1.021532901301005e+01 -1.021532899243092e+01 2.05791e-08 3.09855e-08 3 9.632701566853248e+00 9.632701577471890e+00 1.06186e-08 1.04060e-07 ----------------------------------------------------------------------------------------------------- 13 C 1 -1.442191536959921e+01 -1.442191544947824e+01 7.98790e-08 9.37203e-07 2 2.725125123108430e+01 2.725125125314371e+01 2.20594e-08 1.26550e-07 3 -7.577983383917960e+01 -7.577983360376878e+01 2.35411e-07 4.99188e-07 ----------------------------------------------------------------------------------------------------- 14 C 1 1.564566610627305e+01 1.564566610193548e+01 4.33757e-09 3.58728e-08 2 2.305394547478324e+01 2.305394547205530e+01 2.72794e-09 8.78714e-08 3 -2.004142575709290e+01 -2.004142574693866e+01 1.01542e-08 1.14021e-08 ----------------------------------------------------------------------------------------------------- 15 C 1 3.385027752873782e+01 3.385027753060412e+01 1.86630e-09 1.77153e-08 2 -1.917568584321878e+01 -1.917568584276849e+01 4.50296e-10 1.27782e-07 3 3.098735348180549e+01 3.098735348226218e+01 4.56691e-10 4.54827e-08 ----------------------------------------------------------------------------------------------------- 16 C 1 1.877113701038405e+01 1.877113703231454e+01 2.19305e-08 2.15827e-07 2 3.799087061299146e+01 3.799087060700130e+01 5.99016e-09 6.97418e-08 3 -4.003740681594987e+01 -4.003740683764214e+01 2.16923e-08 1.19735e-07 ----------------------------------------------------------------------------------------------------- 17 C 1 3.334452405343814e+00 3.334452421712903e+00 1.63691e-08 7.06475e-07 2 1.576778729769956e-01 1.576778618252613e-01 1.11517e-08 2.41133e-07 3 1.740238586411078e+01 1.740238582584807e+01 3.82627e-08 8.72756e-07 ----------------------------------------------------------------------------------------------------- 18 C 1 6.236662992289398e+00 6.236663192805295e+00 2.00516e-07 3.06015e-07 2 -1.969845823040816e+01 -1.969845816514485e+01 6.52633e-08 4.91807e-07 3 2.253905867861049e+01 2.253905865238410e+01 2.62264e-08 6.52885e-08 ----------------------------------------------------------------------------------------------------- 19 C 1 -8.650796421517368e+00 -8.650796478493932e+00 5.69766e-08 3.71973e-07 2 1.574305101751013e+01 1.574305068943840e+01 3.28072e-07 2.78480e-04 * 3 -2.163159118451399e+01 -2.163159114280147e+01 4.17125e-08 1.82298e-07 ----------------------------------------------------------------------------------------------------- 20 C 1 -1.990530202023314e+00 -1.990530036749176e+00 1.65274e-07 1.07711e-06 2 -8.965040644188885e+00 -8.965040762723952e+00 1.18535e-07 5.78294e-07 3 -5.789773752373795e+00 -5.789773711509994e+00 4.08638e-08 5.56203e-08 ----------------------------------------------------------------------------------------------------- 21 C 1 -3.161732815315034e+00 -3.161732804482841e+00 1.08322e-08 1.41783e-07 2 -4.855005888858719e-01 -4.855005670936463e-01 2.17922e-08 2.50341e-07 3 1.781675884150678e+00 1.781675874967540e+00 9.18314e-09 4.31907e-07 ----------------------------------------------------------------------------------------------------- 22 C 1 1.720023968939216e+01 1.720023968656270e+01 2.82946e-09 8.27460e-09 2 2.894821549055732e+01 2.894821549257318e+01 2.01586e-09 4.29055e-08 3 6.301802095280092e+01 6.301802095676615e+01 3.96523e-09 1.02209e-07 ----------------------------------------------------------------------------------------------------- 23 C 1 4.658669624132107e+00 4.658669628112087e+00 3.97998e-09 3.49928e-07 2 3.284666353607395e+00 3.284666358916911e+00 5.30952e-09 4.16202e-08 3 1.314273719923456e+00 1.314273702665833e+00 1.72576e-08 9.28424e-06 * ----------------------------------------------------------------------------------------------------- 24 C 1 1.125909025184496e+01 1.125909032566166e+01 7.38167e-08 5.13626e-07 2 1.794736032334458e+01 1.794736038833643e+01 6.49919e-08 3.70831e-07 3 -1.000728787931271e+01 -1.000728788102831e+01 1.71559e-09 8.36424e-07 ----------------------------------------------------------------------------------------------------- 25 C 1 -1.549882246267534e+01 -1.549882215858982e+01 3.04086e-07 1.64046e-06 2 1.074996923065501e+01 1.074996925451563e+01 2.38606e-08 2.04592e-07 3 -1.622789776938075e+01 -1.622789756171239e+01 2.07668e-07 2.88737e-06 * ----------------------------------------------------------------------------------------------------- 26 C 1 -3.501893957300940e+01 -3.501893958319810e+01 1.01887e-08 2.66455e-07 2 5.120563089813544e+01 5.120563091762430e+01 1.94889e-08 2.20717e-07 3 2.836546496037578e+01 2.836546496202061e+01 1.64483e-09 1.00273e-07 ----------------------------------------------------------------------------------------------------- 27 C 1 1.256238544826542e+01 1.256238542969930e+01 1.85661e-08 2.01392e-07 2 -5.804000635189760e+00 -5.804000648607774e+00 1.34180e-08 1.44475e-07 3 1.229068577499651e+01 1.229068575359459e+01 2.14019e-08 1.38631e-06 ----------------------------------------------------------------------------------------------------- 28 C 1 -4.060250178227300e+01 -4.060250178253365e+01 2.60655e-10 1.14599e-07 2 1.083568868718255e+01 1.083568862695813e+01 6.02244e-08 2.57721e-07 3 3.063983283759026e+01 3.063983289313664e+01 5.55464e-08 3.73082e-07 ----------------------------------------------------------------------------------------------------- 29 C 1 5.555607027898437e+00 5.555607044215956e+00 1.63175e-08 3.00233e-07 2 -1.392997763519707e+01 -1.392997765067944e+01 1.54824e-08 3.21516e-07 3 1.577059693101880e+01 1.577059692516788e+01 5.85091e-09 2.83196e-07 ----------------------------------------------------------------------------------------------------- 30 C 1 3.946980953321335e+00 3.946980926539807e+00 2.67815e-08 1.17205e-07 2 1.196730223822439e+00 1.196730203633667e+00 2.01888e-08 1.80618e-07 3 3.597738936996020e+00 3.597738921314724e+00 1.56813e-08 1.18270e-07 ----------------------------------------------------------------------------------------------------- 31 C 1 1.056362940881313e+01 1.056362944229928e+01 3.34861e-08 2.81140e-07 2 -3.964442213830494e+01 -3.964442211198160e+01 2.63233e-08 1.17178e-07 3 2.933568340638532e+00 2.933568372152454e+00 3.15139e-08 2.42191e-07 ----------------------------------------------------------------------------------------------------- 32 C 1 8.531027564752286e+00 8.531027588539418e+00 2.37871e-08 3.93528e-07 2 1.838910105467582e+01 1.838910103985243e+01 1.48234e-08 4.96178e-07 3 5.081392743467161e+01 5.081392743297986e+01 1.69175e-09 2.22885e-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 = 4, direction = 1: |F_model - F_numer| error = ----------------------- = 1.10187e-07 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 = 2.22866153717041 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.170543110452105e+00 1.170543110448068e+00 4.03699e-12 3.21072e-11 2 1.005780239431605e+00 1.005780239450654e+00 1.90492e-11 6.00398e-11 3 -8.090168262391007e-01 -8.090168262386814e-01 4.19220e-13 6.12393e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -3.479765715850307e-02 -3.479765709354232e-02 6.49608e-11 9.73562e-10 2 -2.683681462905288e+00 -2.683681462914543e+00 9.25482e-12 7.16119e-10 3 -2.445775922673807e+00 -2.445775922598902e+00 7.49045e-11 1.49095e-09 ----------------------------------------------------------------------------------------------------- 3 H 1 -6.318908872159995e+00 -6.318908872252277e+00 9.22817e-11 5.47171e-09 2 -4.501453650608336e+00 -4.501453650455326e+00 1.53010e-10 8.06057e-09 3 -1.061548559459180e-01 -1.061548559091128e-01 3.68051e-11 6.38813e-09 ----------------------------------------------------------------------------------------------------- 4 H 1 -1.550017235217577e+00 -1.550017234660969e+00 5.56608e-10 3.71763e-09 2 1.206734279777448e+00 1.206734281480331e+00 1.70288e-09 2.65257e-09 3 1.469585313300518e+00 1.469585313233252e+00 6.72660e-11 3.47808e-09 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.794060551268393e+00 -1.794060551592299e+00 3.23906e-10 2.60510e-08 2 4.944592903004702e-01 4.944592888663381e-01 1.43413e-09 2.90182e-09 3 -1.595360749280590e+00 -1.595360748698527e+00 5.82063e-10 8.02989e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -4.634109117089661e-01 -4.634109116798942e-01 2.90719e-11 2.11215e-04 * 2 -6.063433665133466e-01 -6.063433665283534e-01 1.50068e-11 1.84097e-10 3 -8.877816831077474e-01 -8.877816831458866e-01 3.81392e-11 9.65016e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 9.451693337454045e-01 9.451693336003006e-01 1.45104e-10 1.86036e-09 2 4.618633641328134e-01 4.618633638948043e-01 2.38009e-10 7.02186e-10 3 -2.352852967442355e+00 -2.352852967621793e+00 1.79438e-10 1.02804e-08 ----------------------------------------------------------------------------------------------------- 8 H 1 6.156634314349406e+00 6.156634312846951e+00 1.50246e-09 5.85592e-09 2 8.121768609882563e-01 8.121768623441957e-01 1.35594e-09 6.79457e-08 3 -1.886627931168181e+00 -1.886627931931894e+00 7.63713e-10 1.39776e-07 * ----------------------------------------------------------------------------------------------------- 9 H 1 3.996756604358387e-01 3.996756608837442e-01 4.47905e-10 1.05544e-09 2 -2.968315942418362e-01 -2.968315942716256e-01 2.97893e-11 1.42543e-09 3 1.753359881073895e-01 1.753359879822453e-01 1.25144e-10 2.45219e-09 ----------------------------------------------------------------------------------------------------- 10 H 1 7.568815496006689e-01 7.568815499908578e-01 3.90189e-10 6.47201e-09 2 2.953140744961942e+00 2.953140745082854e+00 1.20912e-10 2.44906e-09 3 -2.741346935301633e+00 -2.741346935282180e+00 1.94529e-11 7.13922e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -1.272062404786297e+00 -1.272062403726886e+00 1.05941e-09 3.38011e-09 2 -2.928477115820121e+00 -2.928477115716070e+00 1.04051e-10 5.97698e-10 3 9.079306563801604e-01 9.079306574190653e-01 1.03890e-09 1.96688e-08 ----------------------------------------------------------------------------------------------------- 12 H 1 -1.268905172025642e+00 -1.268905170874548e+00 1.15109e-09 1.31384e-08 2 7.311177017970202e-01 7.311177021896028e-01 3.92583e-10 5.19760e-08 3 -2.158587161002617e-01 -2.158587164334081e-01 3.33146e-10 3.56385e-09 ----------------------------------------------------------------------------------------------------- 13 H 1 1.598360652686679e-01 1.598360659460240e-01 6.77356e-10 1.44408e-08 2 -2.719758487945722e+00 -2.719758494393487e+00 6.44776e-09 5.66907e-08 3 -1.892669201555263e+00 -1.892669182215553e+00 1.93397e-08 1.23985e-05 * ----------------------------------------------------------------------------------------------------- 14 H 1 3.079787849069482e+00 3.079787847518538e+00 1.55094e-09 2.67830e-08 2 -1.272712645176449e+00 -1.272712645283816e+00 1.07367e-10 3.73978e-09 3 1.545683626568212e+00 1.545683627361665e+00 7.93453e-10 6.13815e-09 ----------------------------------------------------------------------------------------------------- 15 H 1 1.719550931775430e+00 1.719550928059558e+00 3.71587e-09 1.12057e-08 2 4.959944993056157e+00 4.959944993474124e+00 4.17968e-10 4.68776e-08 3 -1.222567901552094e+00 -1.222567901401128e+00 1.50966e-10 1.10087e-09 ----------------------------------------------------------------------------------------------------- 16 H 1 -3.349310549433906e+00 -3.349310550836295e+00 1.40239e-09 6.25920e-08 2 1.698531071809903e+00 1.698531073313468e+00 1.50356e-09 4.17831e-08 3 1.176609631454104e+00 1.176609631357572e+00 9.65319e-11 2.60049e-09 ----------------------------------------------------------------------------------------------------- 17 H 1 -2.717264401240282e-01 -2.717264390010511e-01 1.12298e-09 6.15007e-08 2 -4.571352647895433e-02 -4.571352662330093e-02 1.44347e-10 2.38566e-09 3 -2.298580722323717e+00 -2.298580722684756e+00 3.61040e-10 3.83227e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 -3.415188576441344e+00 -3.415188576657520e+00 2.16176e-10 1.34899e-09 2 4.133951584138985e+00 4.133951583834386e+00 3.04599e-10 2.19340e-08 3 -9.996109535765316e-01 -9.996109495105343e-01 4.06600e-09 3.56231e-08 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.084997049872700e+00 -1.084997050128160e+00 2.55460e-10 6.80180e-10 2 -4.265974162533411e-01 -4.265974164553476e-01 2.02007e-10 4.15307e-09 3 3.505062436530281e+00 3.505062436556485e+00 2.62039e-11 6.13683e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 -1.502570064135881e+00 -1.502570061701562e+00 2.43432e-09 2.23755e-08 2 -1.420658178949093e+00 -1.420658177532800e+00 1.41629e-09 2.74208e-08 3 8.403748767464315e-01 8.403748770668282e-01 3.20397e-10 3.30234e-09 ----------------------------------------------------------------------------------------------------- 21 H 1 1.619999172114926e+00 1.619999173141278e+00 1.02635e-09 7.14157e-09 2 -4.245089355924581e+00 -4.245089355658000e+00 2.66581e-10 1.24496e-08 3 -3.232834359140916e-01 -3.232834350526224e-01 8.61469e-10 4.67718e-09 ----------------------------------------------------------------------------------------------------- 22 H 1 3.847836084804180e-01 3.847836086490454e-01 1.68627e-10 6.07629e-09 2 -4.249341913120551e-01 -4.249341903796674e-01 9.32388e-10 2.54445e-08 3 -2.021685865329937e-01 -2.021685865234746e-01 9.51908e-12 2.05293e-09 ----------------------------------------------------------------------------------------------------- 23 H 1 2.487123284422177e+00 2.487123284338889e+00 8.32880e-11 1.05788e-09 2 -1.061604116305829e-01 -1.061604115456516e-01 8.49314e-11 1.60769e-09 3 1.148739858573981e+00 1.148739858262025e+00 3.11956e-10 1.24109e-09 ----------------------------------------------------------------------------------------------------- 24 H 1 4.934529445174367e+00 4.934529446907041e+00 1.73267e-09 1.98269e-08 2 -8.400404592328784e-01 -8.400404505943588e-01 8.63852e-09 2.51955e-08 3 5.267998498740881e+00 5.267998499827058e+00 1.08618e-09 6.01101e-09 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.923659083527832e+00 -3.923659085243797e+00 1.71597e-09 5.15744e-09 2 -1.784761189027758e+00 -1.784761188880550e+00 1.47208e-10 2.59965e-09 3 -2.945513242486029e+00 -2.945513242799024e+00 3.12995e-10 1.31644e-09 ----------------------------------------------------------------------------------------------------- 26 H 1 -1.092435848566530e+00 -1.092435848602155e+00 3.56248e-11 1.19658e-08 2 -1.725987114403122e-02 -1.725987113934404e-02 4.68719e-12 1.00899e-11 3 4.860918935685198e+00 4.860918935677377e+00 7.82041e-12 4.70592e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 2.234556934155006e+00 2.234556931478060e+00 2.67695e-09 3.49325e-08 2 4.641594036272468e-01 4.641594027511362e-01 8.76111e-10 9.74314e-09 3 2.870171878099591e+00 2.870171877374684e+00 7.24908e-10 2.78432e-08 ----------------------------------------------------------------------------------------------------- 28 H 1 1.299174893479254e+00 1.299174897016766e+00 3.53751e-09 1.05891e-08 2 5.901004830458484e+00 5.901004828004183e+00 2.45430e-09 7.60075e-08 3 -2.226677352474016e+00 -2.226677352293923e+00 1.80093e-10 4.33146e-09 ----------------------------------------------------------------------------------------------------- 29 H 1 1.097644037631426e+00 1.097644037216398e+00 4.15028e-10 3.90322e-10 2 -5.280848588729378e-01 -5.280848597311064e-01 8.58169e-10 7.63450e-08 * 3 2.209669930390036e+00 2.209669930539170e+00 1.49134e-10 3.99506e-08 ----------------------------------------------------------------------------------------------------- 30 H 1 3.438075051007587e-01 3.438075050924878e-01 8.27094e-12 4.25703e-11 2 -1.432097935747863e-01 -1.432097935592900e-01 1.54963e-11 2.35533e-10 3 -8.726458353398593e-01 -8.726458353087552e-01 3.11041e-11 2.70561e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -5.523603584388717e-01 -5.523603584082016e-01 3.06700e-11 9.87956e-10 2 1.895942886595683e-01 1.895942886527775e-01 6.79082e-12 2.55667e-10 3 7.313118275776558e-01 7.313118275333339e-01 4.43219e-11 2.09252e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 -8.952869203888648e-01 -8.952869203853306e-01 3.53417e-12 2.86785e-11 2 -2.069107752779686e-02 -2.069107752592461e-02 1.87225e-12 2.20791e-11 3 -6.848996391402524e-01 -6.848996391438870e-01 3.63454e-12 3.13261e-12 ----------------------------------------------------------------------------------------------------- * 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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 1.02835e-08 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 = C H | a0 = 2.623490724438307 | (Configuration in file "config-CH.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 3.279775369590368e+00 3.279775369590251e+00 1.16351e-13 1.65734e-10 2 3.364646261144345e+00 3.364646261140410e+00 3.93507e-12 6.53233e-11 3 -1.357275341467364e+00 -1.357275341477724e+00 1.03608e-11 9.41098e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -3.521482396561061e+00 -3.521482385691684e+00 1.08694e-08 1.60024e-07 2 6.648176868220335e+00 6.648176872628749e+00 4.40841e-09 6.02339e-08 3 1.377898369457111e+01 1.377898367048053e+01 2.40906e-08 7.76981e-08 ----------------------------------------------------------------------------------------------------- 3 H 1 4.163093934936796e-01 4.163093931519545e-01 3.41725e-10 2.31400e-09 2 2.183468249954446e-01 2.183468264817186e-01 1.48627e-09 5.05941e-09 3 8.464113469901027e-01 8.464113479830280e-01 9.92925e-10 6.20827e-09 ----------------------------------------------------------------------------------------------------- 4 H 1 -4.500684600816134e-01 -4.500684615381569e-01 1.45654e-09 5.06578e-06 * 2 -1.491242824329151e+00 -1.491242821681342e+00 2.64781e-09 1.17236e-07 3 1.505352823551616e+00 1.505352830379116e+00 6.82750e-09 7.47830e-08 ----------------------------------------------------------------------------------------------------- 5 C 1 -1.863504075864947e-02 -1.863504076375211e-02 5.10264e-12 8.84897e-11 2 -3.820845245295695e-01 -3.820845245263990e-01 3.17052e-12 1.57329e-11 3 -3.823753805525060e-01 -3.823753805449154e-01 7.59059e-12 2.88518e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -2.059420878669192e+00 -2.059420878674075e+00 4.88276e-12 4.44045e-11 2 3.167625690276347e+00 3.167625690287063e+00 1.07163e-11 4.29443e-11 3 2.263365985828553e-01 2.263365985881410e-01 5.28561e-12 1.43903e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 1.509970601785157e+00 1.509970601804214e+00 1.90570e-11 2.07252e-09 2 1.399337749856819e+01 1.399337749867698e+01 1.08793e-10 4.54799e-10 3 1.293774247330929e+01 1.293774247329845e+01 1.08322e-11 3.29180e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.914577093407476e+00 -1.914577102876710e+00 9.46923e-09 3.82162e-08 2 4.297108526012142e-01 4.297108519872263e-01 6.13988e-10 2.73081e-09 3 -1.233424361055560e+00 -1.233424360867553e+00 1.88007e-10 1.83836e-08 ----------------------------------------------------------------------------------------------------- 9 H 1 2.420320553019501e-01 2.420320558189249e-01 5.16975e-10 1.53281e-09 2 -4.815523158043215e-02 -4.815523155881590e-02 2.16163e-11 1.54519e-09 3 -3.710852174665591e-01 -3.710852175604524e-01 9.38933e-11 8.51933e-09 ----------------------------------------------------------------------------------------------------- 10 H 1 -2.266239721053699e-04 -2.266239720718369e-04 3.35330e-14 2.03369e-11 2 -8.067423921116758e-03 -8.067423920258479e-03 8.58279e-13 2.30609e-12 3 5.757598062430826e-03 5.757598062437422e-03 6.59542e-15 2.71870e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -8.908895995555469e-01 -8.908896727144767e-01 7.31589e-08 3.20209e-07 * 2 -1.609180247065549e+01 -1.609180248749466e+01 1.68392e-08 5.72621e-07 * 3 -1.319466680334549e+01 -1.319466678579461e+01 1.75509e-08 6.92169e-05 * ----------------------------------------------------------------------------------------------------- 12 C 1 3.192027463230269e+00 3.192027462371031e+00 8.59238e-10 6.35416e-08 2 -1.147194763227137e+01 -1.147194762721698e+01 5.05438e-09 1.57131e-08 3 1.407397712276393e+01 1.407397712237954e+01 3.84395e-10 2.38034e-08 ----------------------------------------------------------------------------------------------------- 13 C 1 6.471461839896929e+00 6.471461840229360e+00 3.32431e-10 1.90686e-09 2 1.146977010214693e+01 1.146977010286330e+01 7.16369e-10 3.25012e-07 * 3 2.092055529475384e+01 2.092055529519685e+01 4.43009e-10 3.98019e-08 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.666091069447368e+00 -1.666091069443209e+00 4.15890e-12 2.08049e-11 2 -1.763375524209376e+00 -1.763375524211092e+00 1.71640e-12 8.46130e-11 3 -1.221971575790017e-02 -1.221971576141492e-02 3.51475e-12 1.01486e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 1.185899002977379e-01 1.185899003040202e-01 6.28232e-12 3.21961e-10 2 6.644912418757094e-01 6.644912418738482e-01 1.86118e-12 1.67081e-10 3 -1.138653654880343e+01 -1.138653654882749e+01 2.40590e-11 1.10994e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 6.689917976444169e+00 6.689917976425672e+00 1.84972e-11 1.96282e-09 2 -1.063129103110440e+01 -1.063129103108055e+01 2.38476e-11 1.78646e-09 3 -1.372873350873474e+01 -1.372873350910494e+01 3.70207e-10 1.14219e-08 ----------------------------------------------------------------------------------------------------- 17 C 1 4.220729970206289e+00 4.220729977016964e+00 6.81067e-09 3.71268e-08 2 1.613245943842198e+01 1.613245946660935e+01 2.81874e-08 2.12434e-07 * 3 6.423988157337261e+00 6.423988166474769e+00 9.13751e-09 2.46297e-08 ----------------------------------------------------------------------------------------------------- 18 H 1 -1.245856634979054e-01 -1.245856651760652e-01 1.67816e-09 3.65322e-08 2 -1.133998610057086e+00 -1.133998594786141e+00 1.52709e-08 2.31850e-07 * 3 -2.160284857268828e+00 -2.160284856374442e+00 8.94386e-10 2.07369e-08 ----------------------------------------------------------------------------------------------------- 19 C 1 -2.235382208872776e+00 -2.235382193877420e+00 1.49954e-08 9.33430e-08 2 8.782607870345746e+00 8.782607870679103e+00 3.33356e-10 2.86688e-08 3 -1.005200695998093e+00 -1.005200702717526e+00 6.71943e-09 1.11803e-07 ----------------------------------------------------------------------------------------------------- 20 C 1 -3.377084438297608e-01 -3.377084228814020e-01 2.09484e-08 3.36894e-07 * 2 -2.485105819086931e+01 -2.485105818551535e+01 5.35396e-09 3.00829e-08 3 -7.060391152873100e+00 -7.060391156532508e+00 3.65941e-09 8.89698e-08 ----------------------------------------------------------------------------------------------------- 21 H 1 -3.566827107323352e+00 -3.566827109782107e+00 2.45875e-09 4.96459e-09 2 -1.640293060230128e+00 -1.640293060032484e+00 1.97644e-10 1.82812e-08 3 -9.748278540119053e-01 -9.748278531132765e-01 8.98629e-10 1.19359e-08 ----------------------------------------------------------------------------------------------------- 22 C 1 -1.917646194798025e+00 -1.917646194797882e+00 1.43663e-13 1.81333e-11 2 -2.288946920005583e+01 -2.288946920006957e+01 1.37419e-11 4.38476e-11 3 -8.229272893037853e+00 -8.229272893023055e+00 1.47988e-11 3.38478e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 5.783563696017310e+00 5.783563696042860e+00 2.55493e-11 2.30552e-10 2 8.071632197838074e+00 8.071632197831839e+00 6.23501e-12 4.03428e-11 3 -2.306461763224036e+00 -2.306461763243613e+00 1.95777e-11 4.30047e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 -3.703587760638714e+00 -3.703587760524606e+00 1.14108e-10 2.15342e-10 2 -3.088073856857106e+00 -3.088073856957695e+00 1.00589e-10 4.68261e-10 3 6.687108212792554e-01 6.687108212881504e-01 8.89500e-12 1.81170e-05 * ----------------------------------------------------------------------------------------------------- 25 C 1 -2.346583740612726e+00 -2.346583732610302e+00 8.00242e-09 8.88549e-08 2 3.773065352676875e+01 3.773065352729732e+01 5.28573e-10 1.28922e-07 3 3.149945900263320e+00 3.149945892882253e+00 7.38107e-09 4.54345e-08 ----------------------------------------------------------------------------------------------------- 26 H 1 -3.470182031995364e+00 -3.470182031989239e+00 6.12488e-12 2.08273e-11 2 -2.561030630149123e-01 -2.561030630105918e-01 4.32054e-12 1.15772e-10 3 -2.736715460564176e+00 -2.736715460538501e+00 2.56755e-11 8.03211e-11 ----------------------------------------------------------------------------------------------------- 27 H 1 2.964663737629261e+00 2.964663733368900e+00 4.26036e-09 3.41851e-08 2 -7.573104414663250e-01 -7.573104409966339e-01 4.69691e-10 7.07535e-07 * 3 3.188587583662202e-01 3.188587546407631e-01 3.72546e-09 5.91408e-07 * ----------------------------------------------------------------------------------------------------- 28 C 1 9.230891036158988e-01 9.230891036154274e-01 4.71401e-13 3.48620e-10 2 -1.272630799032509e+01 -1.272630799033150e+01 6.41087e-12 4.69063e-10 3 -1.229933086949865e+01 -1.229933086948909e+01 9.56391e-12 1.50814e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 -6.277558359830864e+00 -6.277558347011410e+00 1.28195e-08 1.55376e-05 * 2 -2.833258760049093e+00 -2.833258758133352e+00 1.91574e-09 1.75560e-08 3 4.320591158541588e+00 4.320591155964800e+00 2.57679e-09 6.24502e-04 * ----------------------------------------------------------------------------------------------------- 30 H 1 -4.051645260947086e+00 -4.051645261116854e+00 1.69768e-10 5.69962e-11 2 -1.065716162044888e-01 -1.065716161042703e-01 1.00219e-10 3.09642e-09 3 -4.034318537214396e+00 -4.034318537162117e+00 5.22791e-11 5.91925e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 -1.315003464122127e+00 -1.315003463952872e+00 1.69255e-10 1.62822e-09 2 4.368604093178496e+00 4.368604093204246e+00 2.57501e-11 3.32835e-09 3 3.506151323011713e+00 3.506151322890271e+00 1.21442e-10 6.78755e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 4.055970291412704e+00 4.055970291411474e+00 1.23013e-12 6.29727e-11 2 -2.871691014651300e+00 -2.871691014688917e+00 3.76170e-11 5.35429e-11 3 -2.102421105099206e-01 -2.102421105167369e-01 6.81633e-12 9.22640e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 1.34699e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.10187e-07 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.10187e-07 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.