!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_BonnyTerentyev_2014EAM2_W__MO_626183701337_000 Supported species : H He W 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 = H | a0 = 4.375 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.177840794390474e+01 -1.177840794398296e+01 7.82201e-11 5.53751e-10 2 -7.320370159933876e+00 -7.320370159902533e+00 3.13438e-11 1.54458e-10 3 -1.992181581751419e+01 -1.992181581754093e+01 2.67413e-11 4.84395e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 -8.180054392761981e+00 -8.180054392781065e+00 1.90834e-11 5.67908e-10 2 1.035788048383782e+01 1.035788048383405e+01 3.77298e-12 4.30076e-10 3 -2.097123137598575e+00 -2.097123137588032e+00 1.05431e-11 8.07594e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 1.885111940663643e+01 1.885111940670418e+01 6.77502e-11 3.87768e-10 2 -1.150464187315204e+01 -1.150464187318621e+01 3.41647e-11 7.99892e-10 3 1.008680933282942e+01 1.008680933294497e+01 1.15548e-10 2.85603e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 -8.216645038205121e+00 -8.216645038228169e+00 2.30482e-11 9.68576e-11 2 1.529239638140914e+01 1.529239638141013e+01 9.87654e-13 4.27688e-10 3 4.757813059297711e+00 4.757813059288144e+00 9.56746e-12 4.73777e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 6.782475188934108e+00 6.782475188903558e+00 3.05498e-11 7.07573e-10 2 -1.156337017179012e+01 -1.156337017181821e+01 2.80949e-11 4.76120e-10 3 -5.282244648892059e-01 -5.282244648617670e-01 2.74389e-11 1.24177e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 3.331468104041867e+00 3.331468104001727e+00 4.01399e-11 2.20329e-10 2 2.519985044874902e+00 2.519985044865430e+00 9.47242e-12 6.88765e-11 3 -4.055320785071717e+00 -4.055320785103261e+00 3.15437e-11 4.72562e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 6.891491825052873e+00 6.891491825057609e+00 4.73577e-12 1.18633e-10 2 -2.657615808061152e+01 -2.657615808066397e+01 5.24452e-11 4.69242e-10 3 -2.806192983312360e+01 -2.806192983300901e+01 1.14586e-10 2.21812e-09 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.239314411304061e+01 -1.239314411314087e+01 1.00258e-10 1.09874e-09 2 -3.815564588777430e+00 -3.815564588768332e+00 9.09761e-12 2.06500e-10 3 -1.609013382716501e+01 -1.609013382720740e+01 4.23874e-11 1.03763e-09 ----------------------------------------------------------------------------------------------------- 9 H 1 -2.504680415939049e+00 -2.504680415933675e+00 5.37437e-12 9.90550e-11 2 -5.929930322158640e+00 -5.929930322058783e+00 9.98570e-11 6.42972e-10 3 -7.750902291174746e+00 -7.750902291237463e+00 6.27161e-11 6.49598e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -3.282472508375015e+00 -3.282472508319600e+00 5.54143e-11 1.00543e-09 2 8.433459822818838e+00 8.433459822836427e+00 1.75895e-11 3.54165e-10 3 -1.977804698750204e+01 -1.977804698757316e+01 7.11147e-11 3.64736e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -1.584001513451847e+00 -1.584001513479991e+00 2.81439e-11 7.54941e-10 2 -1.310802329529216e+01 -1.310802329511224e+01 1.79920e-10 2.55316e-09 3 -6.990852699762664e-01 -6.990852699111926e-01 6.50738e-11 3.28481e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 -1.086740345817663e+01 -1.086740345828257e+01 1.05942e-10 9.25997e-11 2 1.157967004359565e+01 1.157967004361583e+01 2.01830e-11 3.80549e-10 3 7.572902471286448e+00 7.572902471339596e+00 5.31477e-11 1.40532e-09 ----------------------------------------------------------------------------------------------------- 13 H 1 -1.262014911060982e+01 -1.262014911064980e+01 3.99805e-11 8.29058e-10 2 -1.476418071564898e+01 -1.476418071564331e+01 5.66835e-12 1.97075e-09 3 -3.675639795308538e+01 -3.675639795314181e+01 5.64313e-11 1.57758e-09 ----------------------------------------------------------------------------------------------------- 14 H 1 4.550838221673141e+00 4.550838221648645e+00 2.44960e-11 4.67976e-10 2 7.335768834380344e+00 7.335768834339269e+00 4.10756e-11 1.36782e-09 3 -5.152231919905558e+00 -5.152231919869479e+00 3.60787e-11 2.33359e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 2.917868415021536e+01 2.917868414967631e+01 5.39053e-10 1.79629e-09 2 -1.550341639853687e+01 -1.550341639855105e+01 1.41736e-11 1.51179e-09 3 7.373478769348568e+00 7.373478769421398e+00 7.28297e-11 2.54023e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 4.576633849564020e+00 4.576633849500608e+00 6.34124e-11 1.19853e-09 2 2.256359377804539e+01 2.256359377806057e+01 1.51772e-11 6.60732e-09 * 3 2.096498248800319e+01 2.096498248796006e+01 4.31299e-11 1.47080e-09 ----------------------------------------------------------------------------------------------------- 17 H 1 -8.826340633994082e+00 -8.826340633953285e+00 4.07976e-11 5.11857e-10 2 -5.251006386405355e+00 -5.251006386455743e+00 5.03881e-11 6.15768e-10 3 -1.753438053676036e+00 -1.753438053717812e+00 4.17761e-11 6.00051e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 1.126560575675451e+01 1.126560575671135e+01 4.31637e-11 4.02459e-10 2 7.969063092479003e+00 7.969063092740529e+00 2.61526e-10 1.96828e-10 3 -1.186366707221126e+01 -1.186366707229977e+01 8.85088e-11 8.31834e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 4.658266992067268e+00 4.658266992113113e+00 4.58451e-11 5.88435e-10 2 -9.985359910196141e+00 -9.985359910129635e+00 6.65068e-11 1.88860e-10 3 5.459469737078249e+00 5.459469737076921e+00 1.32783e-12 2.20371e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 -1.104728649336762e+01 -1.104728649341100e+01 4.33822e-11 2.08136e-09 2 5.316887311622862e+00 5.316887311630116e+00 7.25375e-12 6.61171e-10 3 1.385016348787680e+01 1.385016348780849e+01 6.83062e-11 7.73968e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 -1.512126240883474e+01 -1.512126240880718e+01 2.75531e-11 3.03109e-10 2 -9.124931376805641e+00 -9.124931376845598e+00 3.99574e-11 2.46228e-10 3 1.579272993797964e+01 1.579272993786388e+01 1.15765e-10 1.13496e-09 ----------------------------------------------------------------------------------------------------- 22 H 1 1.532948713666637e+01 1.532948713667741e+01 1.10454e-11 6.66429e-10 2 1.302042701863604e+01 1.302042701868746e+01 5.14166e-11 2.07434e-10 3 1.014249969868515e+01 1.014249969884793e+01 1.62778e-10 3.41672e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 4.732238413528676e+00 4.732238413545443e+00 1.67670e-11 3.25266e-10 2 -3.280954356033449e-01 -3.280954356319318e-01 2.85869e-11 4.79900e-10 3 8.413304009360939e+00 8.413304009289142e+00 7.17968e-11 6.29100e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 2.066981035176473e+00 2.066981035246670e+00 7.01967e-11 4.00465e-08 * 2 2.894865012086727e+00 2.894865012044424e+00 4.23030e-11 4.64663e-10 3 1.818401947954232e+00 1.818401947945351e+00 8.88045e-12 5.83658e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -8.282850475094071e+00 -8.282850475187912e+00 9.38414e-11 7.48495e-10 2 -5.468966699587204e+00 -5.468966699543062e+00 4.41425e-11 3.77364e-10 3 3.303220082897331e+00 3.303220082858866e+00 3.84643e-11 4.43536e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -2.235375761266288e+00 -2.235375761257435e+00 8.85292e-12 2.88991e-10 2 9.210214038772778e+00 9.210214038768930e+00 3.84759e-12 4.37689e-09 * 3 -8.993420147188763e+00 -8.993420147228461e+00 3.96980e-11 2.84321e-09 ----------------------------------------------------------------------------------------------------- 27 H 1 1.445276850743628e+01 1.445276850751068e+01 7.43974e-11 5.07455e-10 2 -3.123180904383140e+01 -3.123180904459847e+01 7.67074e-10 4.38913e-10 3 9.625071949212852e+00 9.625071949306765e+00 9.39124e-11 2.00066e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 -2.611028900469789e+01 -2.611028900479063e+01 9.27400e-11 2.27562e-10 2 2.364852625845009e+01 2.364852625838854e+01 6.15472e-11 2.56236e-09 3 7.309855152361118e-01 7.309855152707004e-01 3.45887e-11 2.65859e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 -9.526568228593232e+00 -9.526568228525042e+00 6.81908e-11 9.24841e-10 2 1.047240890028985e+01 1.047240890032109e+01 3.12461e-11 7.46962e-10 3 1.496634938244807e+01 1.496634938232309e+01 1.24979e-10 1.16363e-09 ----------------------------------------------------------------------------------------------------- 30 H 1 5.346124215798615e+00 5.346124215523393e+00 2.75223e-10 1.62527e-09 2 1.484176511277703e+01 1.484176511276467e+01 1.23563e-11 3.76475e-09 * 3 1.361403591214894e+01 1.361403591226443e+01 1.15490e-10 1.26526e-09 ----------------------------------------------------------------------------------------------------- 31 H 1 1.182436941480311e+01 1.182436941492705e+01 1.23940e-10 1.10743e-09 2 -2.933996844521438e+00 -2.933996844480731e+00 4.07065e-11 1.67161e-10 3 5.284477950839143e+00 5.284477950817367e+00 2.17764e-11 6.65454e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 8.738379281963617e+00 8.738379281986047e+00 2.24301e-11 1.45744e-09 2 8.952910168775695e+00 8.952910168799310e+00 2.36149e-11 2.60602e-10 3 9.745041827599559e+00 9.745041827801005e+00 2.01446e-10 5.29271e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 11, direction = 3: |F_model - F_numer| error = ----------------------- = 9.30843e-11 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 = He | a0 = 2.276944160461426 | (Configuration in file "config-He.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 He 1 8.849153224834787e-01 8.849153224792016e-01 4.27713e-12 5.97591e-11 2 5.284945635816234e-01 5.284945635798776e-01 1.74583e-12 9.49141e-12 3 1.241632578332235e+00 1.241632578330670e+00 1.56541e-12 3.45337e-11 ----------------------------------------------------------------------------------------------------- 2 He 1 -1.117735140059943e+01 -1.117735140062652e+01 2.70877e-11 2.74554e-10 2 1.065314738398899e+01 1.065314738402367e+01 3.46798e-11 1.16991e-10 3 -1.689463396445474e+00 -1.689463396416945e+00 2.85290e-11 6.77223e-11 ----------------------------------------------------------------------------------------------------- 3 He 1 -8.287539488882034e+00 -8.287539488903811e+00 2.17764e-11 3.21259e-10 2 -8.774969132930212e-01 -8.774969132941201e-01 1.09890e-12 7.44249e-12 3 -1.195162188898251e+00 -1.195162188900872e+00 2.62079e-12 7.39382e-11 ----------------------------------------------------------------------------------------------------- 4 He 1 -2.130279467241949e+00 -2.130279467253624e+00 1.16747e-11 2.88742e-11 2 1.118732234362864e+01 1.118732234354265e+01 8.59899e-11 2.64138e-09 * 3 -2.016144427359878e+01 -2.016144427358241e+01 1.63709e-11 8.92520e-10 ----------------------------------------------------------------------------------------------------- 5 He 1 1.017996321236176e+01 1.017996321242837e+01 6.66081e-11 3.06434e-10 2 -1.180434455192932e+01 -1.180434455176690e+01 1.62414e-10 2.29379e-09 * 3 -1.977436486856465e+00 -1.977436486834711e+00 2.17537e-11 2.94611e-11 ----------------------------------------------------------------------------------------------------- 6 He 1 3.977787712483155e+00 3.977787712429627e+00 5.35283e-11 4.16934e-10 2 1.881986221406036e+00 1.881986221396567e+00 9.46843e-12 2.77278e-11 3 -3.812865296418399e+00 -3.812865296410702e+00 7.69695e-12 1.41888e-10 ----------------------------------------------------------------------------------------------------- 7 He 1 5.225070005488004e+00 5.225070005462197e+00 2.58069e-11 9.25846e-11 2 -3.998434103677770e+00 -3.998434103660820e+00 1.69504e-11 3.95804e-10 3 1.035139075231470e+00 1.035139075234595e+00 3.12483e-12 7.65201e-11 ----------------------------------------------------------------------------------------------------- 8 He 1 -2.594166680587554e+00 -2.594166680552904e+00 3.46505e-11 4.21541e-10 2 -8.742670094908666e+00 -8.742670093938811e+00 9.69855e-10 1.13121e-08 * 3 1.308999506549313e+01 1.308999506798870e+01 2.49557e-09 8.36328e-09 * ----------------------------------------------------------------------------------------------------- 9 He 1 -7.851371403374138e+00 -7.851371403394460e+00 2.03224e-11 2.69272e-10 2 -3.796580600159567e+00 -3.796580600198218e+00 3.86509e-11 9.62181e-11 3 -1.006022389240103e+01 -1.006022389238630e+01 1.47296e-11 2.58684e-10 ----------------------------------------------------------------------------------------------------- 10 He 1 5.781662073497105e+00 5.781662073474161e+00 2.29443e-11 7.41673e-11 2 7.652977975962175e-01 7.652977976141867e-01 1.79692e-11 1.00551e-10 3 -5.768251729233924e+00 -5.768251729213308e+00 2.06164e-11 1.11156e-10 ----------------------------------------------------------------------------------------------------- 11 He 1 1.372122358687745e+01 1.372122358702242e+01 1.44970e-10 4.54984e-10 2 -5.775854642568544e+00 -5.775854642515393e+00 5.31513e-11 1.53834e-10 3 3.860203631084253e+00 3.860203631093878e+00 9.62563e-12 1.84307e-10 ----------------------------------------------------------------------------------------------------- 12 He 1 -7.687790182205631e+00 -7.687790181851962e+00 3.53669e-10 3.93022e-10 2 7.937915065968329e+00 7.937915066050513e+00 8.21840e-11 3.52598e-10 3 9.707797646060142e+00 9.707797645988439e+00 7.17026e-11 6.20142e-10 ----------------------------------------------------------------------------------------------------- 13 He 1 -1.206302482665008e+00 -1.206302482660081e+00 4.92650e-12 2.02252e-10 2 1.183067342677832e+01 1.183067342677334e+01 4.97913e-12 9.39551e-10 3 -1.335244434662664e+01 -1.335244434654319e+01 8.34479e-11 2.55589e-10 ----------------------------------------------------------------------------------------------------- 14 He 1 -1.113558579479099e-01 -1.113558579484187e-01 5.08843e-13 1.52408e-10 2 -4.890565001144558e-01 -4.890565001271726e-01 1.27168e-11 1.93330e-11 3 -5.691546230118398e-01 -5.691546230197012e-01 7.86138e-12 6.83317e-11 ----------------------------------------------------------------------------------------------------- 15 He 1 6.829178570664322e+00 6.829178570615973e+00 4.83489e-11 2.63080e-10 2 4.236409141484810e+00 4.236409141449765e+00 3.50449e-11 5.57021e-11 3 -8.583003705547178e+00 -8.583003705425829e+00 1.21348e-10 5.73813e-10 ----------------------------------------------------------------------------------------------------- 16 He 1 4.490848635674218e+00 4.490848635705105e+00 3.08873e-11 2.95707e-10 2 -1.790504909516809e+00 -1.790504909502040e+00 1.47689e-11 1.13729e-10 3 -2.852504118549513e+00 -2.852504118524823e+00 2.46905e-11 5.67284e-11 ----------------------------------------------------------------------------------------------------- 17 He 1 -2.757324066733198e+00 -2.757324066703535e+00 2.96629e-11 2.93228e-10 2 -2.196943551680575e+01 -2.196943551668571e+01 1.20036e-10 2.89926e-10 3 8.148807714635264e+00 8.148807714618595e+00 1.66693e-11 3.86743e-10 ----------------------------------------------------------------------------------------------------- 18 He 1 1.707934899518733e+01 1.707934899506979e+01 1.17545e-10 6.67630e-10 2 -7.302161753953246e+00 -7.302161753900718e+00 5.25278e-11 4.78426e-10 3 -2.908170927452292e+00 -2.908170927417696e+00 3.45963e-11 1.25598e-10 ----------------------------------------------------------------------------------------------------- 19 He 1 -4.148313399954562e-01 -4.148313399915519e-01 3.90438e-12 1.74589e-11 2 1.499836640191463e+00 1.499836640183284e+00 8.17835e-12 1.10737e-10 3 -4.535325448958613e-01 -4.535325449224166e-01 2.65553e-11 9.99668e-11 ----------------------------------------------------------------------------------------------------- 20 He 1 -6.485564951652362e+00 -6.485564951653731e+00 1.36868e-12 1.51969e-10 2 1.570009934490503e+00 1.570009934488984e+00 1.51945e-12 2.01764e-10 3 1.155420536002879e+01 1.155420536013028e+01 1.01490e-10 1.14192e-09 ----------------------------------------------------------------------------------------------------- 21 He 1 2.704696266860720e+00 2.704696266871423e+00 1.07030e-11 9.18334e-10 2 1.326312084489098e+00 1.326312085066338e+00 5.77239e-10 2.31463e-09 * 3 6.557662637435580e+00 6.557662636657756e+00 7.77824e-10 3.70397e-09 * ----------------------------------------------------------------------------------------------------- 22 He 1 1.226362656287910e+01 1.226362656281672e+01 6.23785e-11 1.84459e-10 2 -1.806606441322092e+01 -1.806606441341533e+01 1.94408e-10 6.53440e-10 3 -9.428806584128397e+00 -9.428806584160942e+00 3.25446e-11 3.29480e-10 ----------------------------------------------------------------------------------------------------- 23 He 1 2.388518264418255e-01 2.388518264574703e-01 1.56447e-11 6.76672e-11 2 -9.979868134978541e-01 -9.979868134961876e-01 1.66656e-12 1.67295e-10 3 5.332630318909247e-01 5.332630318900696e-01 8.55094e-13 5.48269e-11 ----------------------------------------------------------------------------------------------------- 24 He 1 -7.471372846842202e+00 -7.471372846943720e+00 1.01518e-10 3.37640e-10 2 -1.370577988179888e+01 -1.370577988198328e+01 1.84398e-10 3.57527e-10 3 1.178415352902195e+01 1.178415352886022e+01 1.61728e-10 1.22562e-10 ----------------------------------------------------------------------------------------------------- 25 He 1 -8.698344993723566e+00 -8.698344993778493e+00 5.49267e-11 8.88754e-10 2 1.139876453661391e+01 1.139876453652896e+01 8.49472e-11 3.09049e-10 3 3.677682359581700e+00 3.677682359587275e+00 5.57510e-12 1.12218e-10 ----------------------------------------------------------------------------------------------------- 26 He 1 -5.855977156979830e+00 -5.855977157020826e+00 4.09957e-11 1.45835e-10 2 8.399324765421660e-01 8.399324765511841e-01 9.01812e-12 5.32385e-11 3 4.732287647313692e+00 4.732287647283396e+00 3.02958e-11 8.68120e-10 ----------------------------------------------------------------------------------------------------- 27 He 1 -1.138131676238729e+01 -1.138131676232351e+01 6.37836e-11 9.38133e-10 2 2.759911773373141e+00 2.759911773432635e+00 5.94933e-11 2.42514e-10 3 5.284210342111534e+00 5.284210342128843e+00 1.73097e-11 2.06148e-10 ----------------------------------------------------------------------------------------------------- 28 He 1 2.202228776807832e-01 2.202228776672360e-01 1.35472e-11 8.79849e-11 2 -2.293394041270666e-01 -2.293394040986844e-01 2.83822e-11 7.85723e-11 3 -2.340953280399616e-01 -2.340953280420191e-01 2.05749e-12 4.79300e-12 ----------------------------------------------------------------------------------------------------- 29 He 1 -1.059530119566150e+01 -1.059530119551119e+01 1.50314e-10 7.21446e-10 2 1.195676581288079e+01 1.195676581289846e+01 1.76659e-11 8.54728e-10 3 -1.350530811531661e+01 -1.350530811518008e+01 1.36536e-10 1.55594e-09 ----------------------------------------------------------------------------------------------------- 30 He 1 -1.113508993687810e+00 -1.113508993683895e+00 3.91531e-12 2.39997e-10 2 8.209107738474579e+00 8.209107738431332e+00 4.32472e-11 1.07635e-09 3 -2.208729328058172e+00 -2.208729328040159e+00 1.80127e-11 2.37626e-10 ----------------------------------------------------------------------------------------------------- 31 He 1 7.084743141161212e+00 7.084743141188736e+00 2.75238e-11 2.02015e-10 2 6.739055442251868e+00 6.739055442207017e+00 4.48512e-11 3.19624e-10 3 1.567776339295888e+01 1.567776339303068e+01 7.17950e-11 1.45572e-09 ----------------------------------------------------------------------------------------------------- 32 He 1 5.137560481426410e+00 5.137560481443443e+00 1.70335e-11 8.51585e-10 2 4.224767715831376e+00 4.224767715772499e+00 5.88773e-11 6.93401e-11 3 1.875792874299260e+00 1.875792874312589e+00 1.33289e-11 2.06914e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 28, direction = 2: |F_model - F_numer| error = ----------------------- = 1.23756e-10 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 = W | a0 = 3.7925853729248047 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -1.338098803334639e+00 -1.338098803210600e+00 1.24039e-10 5.36845e-10 2 -2.270495840457468e-01 -2.270495841035668e-01 5.78200e-11 6.96693e-10 3 -8.808902868127583e-01 -8.808902866190723e-01 1.93686e-10 3.48135e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 -4.079178619312585e+00 -4.079178619250079e+00 6.25056e-11 1.64063e-09 2 4.693453320420736e+00 4.693453320827746e+00 4.07010e-10 5.86421e-09 3 -3.751657221796223e+00 -3.751657221810170e+00 1.39462e-11 1.05161e-09 ----------------------------------------------------------------------------------------------------- 3 W 1 -1.966372144168019e+00 -1.966372144414805e+00 2.46786e-10 5.17753e-10 2 -2.914083291329343e+00 -2.914083291368158e+00 3.88152e-11 1.44116e-10 3 5.328894648486426e+00 5.328894648376407e+00 1.10020e-10 7.54594e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 -5.355579604867100e+00 -5.355579604983201e+00 1.16101e-10 8.59394e-09 * 2 -2.649349075372229e+00 -2.649349075454730e+00 8.25007e-11 5.61712e-10 3 -4.296930272301847e+00 -4.296930272629069e+00 3.27223e-10 3.25637e-09 ----------------------------------------------------------------------------------------------------- 5 W 1 4.712174772183586e+00 4.712174772140751e+00 4.28342e-11 2.81831e-10 2 -2.811292258832527e+00 -2.811292259123352e+00 2.90825e-10 4.24973e-10 3 -2.467625472556535e+00 -2.467625472559004e+00 2.46958e-12 3.64526e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 -1.569924992366123e+00 -1.569924992392890e+00 2.67664e-11 2.26784e-09 2 -9.336502894623488e-01 -9.336502892244277e-01 2.37921e-10 3.68478e-10 3 -4.592199059705058e-01 -4.592199059681666e-01 2.33913e-12 2.04033e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 1.042835589102922e+00 1.042835589141448e+00 3.85265e-11 2.11017e-09 2 4.661679369465436e-01 4.661679368246567e-01 1.21887e-10 7.01121e-10 3 -2.062789273033159e+00 -2.062789272888056e+00 1.45103e-10 7.37614e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 -1.955464461745116e+00 -1.955464461547850e+00 1.97266e-10 1.86310e-09 2 -2.590048823245559e+00 -2.590048823516268e+00 2.70709e-10 1.18957e-09 3 1.559207523745316e+00 1.559207523674610e+00 7.07063e-11 1.71955e-09 ----------------------------------------------------------------------------------------------------- 9 W 1 -1.335344942391888e-01 -1.335344943535235e-01 1.14335e-10 1.00224e-09 2 -2.100142192336707e+00 -2.100142192228266e+00 1.08441e-10 2.15679e-09 3 1.197769300525048e+00 1.197769300435360e+00 8.96880e-11 3.38313e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 -2.113642983728238e+00 -2.113642983665828e+00 6.24101e-11 2.05980e-09 2 2.729344272133268e+00 2.729344272013696e+00 1.19572e-10 3.43845e-09 3 -4.042269495564334e-01 -4.042269492856620e-01 2.70771e-10 2.50113e-09 ----------------------------------------------------------------------------------------------------- 11 W 1 -7.412836867187413e-01 -7.412836869310129e-01 2.12272e-10 7.39254e-09 * 2 4.157413550809589e+00 4.157413551212142e+00 4.02553e-10 6.89110e-10 3 -5.685294285670071e+00 -5.685294285563610e+00 1.06461e-10 6.42274e-09 ----------------------------------------------------------------------------------------------------- 12 W 1 1.973590457509897e+00 1.973590457791173e+00 2.81275e-10 8.24971e-10 2 -1.628064581902807e+00 -1.628064582168163e+00 2.65356e-10 1.31618e-09 3 9.465329383147386e-01 9.465329384422294e-01 1.27491e-10 1.20775e-09 ----------------------------------------------------------------------------------------------------- 13 W 1 1.142521824429910e+00 1.142521824170385e+00 2.59526e-10 1.78956e-09 2 -5.337341294065516e+00 -5.337341293979401e+00 8.61151e-11 1.71706e-09 3 -2.315388330939276e+00 -2.315388330796153e+00 1.43123e-10 7.09781e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 1.047988744775695e+00 1.047988744724166e+00 5.15283e-11 4.50338e-09 2 2.180363585229341e+00 2.180363585345223e+00 1.15882e-10 1.66976e-09 3 -9.519748764441696e-01 -9.519748763724775e-01 7.16921e-11 1.92694e-09 ----------------------------------------------------------------------------------------------------- 15 W 1 3.406114434047322e+00 3.406114434087017e+00 3.96945e-11 1.27017e-10 2 3.847451458613891e+00 3.847451458623254e+00 9.36362e-12 2.23680e-10 3 3.388195564527766e+00 3.388195564467320e+00 6.04459e-11 3.14648e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 3.099113906201550e+00 3.099113906118665e+00 8.28848e-11 1.78409e-09 2 3.084299899601302e+00 3.084299899534444e+00 6.68581e-11 3.76090e-09 3 4.111101330672162e+00 4.111101330961025e+00 2.88863e-10 1.37892e-09 ----------------------------------------------------------------------------------------------------- 17 W 1 1.001947308134397e+00 1.001947307936502e+00 1.97895e-10 2.37693e-10 2 -7.827081772634973e-01 -7.827081771276061e-01 1.35891e-10 1.19362e-09 3 -1.424921139244100e+00 -1.424921139265083e+00 2.09828e-11 4.37457e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 -8.136995850550911e-01 -8.136995845459835e-01 5.09108e-10 1.56357e-09 2 -5.315605544346804e+00 -5.315605555083318e+00 1.07365e-08 1.43640e-08 * 3 -1.462729558198997e+00 -1.462729571920026e+00 1.37210e-08 4.18759e-08 * ----------------------------------------------------------------------------------------------------- 19 W 1 -2.177358555491455e+00 -2.177358555505216e+00 1.37601e-11 8.55364e-10 2 -2.811058132486141e+00 -2.811058132559409e+00 7.32681e-11 5.31258e-10 3 3.117209950893683e+00 3.117209950799596e+00 9.40865e-11 7.06809e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 7.556688739455353e-01 7.556688737592641e-01 1.86271e-10 1.63530e-09 2 6.715181710115582e-01 6.715181709883399e-01 2.32183e-11 1.13741e-09 3 1.892815121358180e+00 1.892815121346411e+00 1.17688e-11 1.14951e-09 ----------------------------------------------------------------------------------------------------- 21 W 1 3.289139107171266e+00 3.289139107556292e+00 3.85027e-10 3.02703e-09 2 -1.305388892430611e+00 -1.305388892378856e+00 5.17548e-11 2.40252e-09 3 1.580924451222544e+00 1.580924451259998e+00 3.74538e-11 5.55460e-11 ----------------------------------------------------------------------------------------------------- 22 W 1 3.295856935992838e-01 3.295856936603223e-01 6.10385e-11 2.13909e-09 2 -1.713480126534057e+00 -1.713480126372640e+00 1.61417e-10 3.31640e-09 3 -5.325928605420129e-01 -5.325928605675185e-01 2.55056e-11 1.91733e-09 ----------------------------------------------------------------------------------------------------- 23 W 1 -1.709522300509260e+00 -1.709522300479711e+00 2.95486e-11 3.98665e-10 2 1.715071746839810e+00 1.715071746567418e+00 2.72392e-10 8.69151e-11 3 -1.924773909524988e+00 -1.924773909511800e+00 1.31877e-11 3.22143e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 1.757380432216371e+00 1.757380432312027e+00 9.56561e-11 2.59373e-09 2 -2.419863993341552e+00 -2.419863993307273e+00 3.42792e-11 1.54947e-09 3 3.713456844617197e+00 3.713456844617331e+00 1.34115e-13 1.77004e-09 ----------------------------------------------------------------------------------------------------- 25 W 1 -6.047209481146814e+00 -6.047209481074234e+00 7.25793e-11 1.68280e-09 2 4.102063752526997e+00 4.102063752489916e+00 3.70806e-11 5.30239e-10 3 -1.927330586943317e+00 -1.927330587001193e+00 5.78757e-11 3.79031e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 1.129864206378772e+00 1.129864206455688e+00 7.69156e-11 5.22928e-10 2 2.028641673428538e+00 2.028641673431897e+00 3.35909e-12 3.68185e-10 3 -4.297613905379849e+00 -4.297613905396502e+00 1.66525e-11 5.50207e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 2.121016832784546e+00 2.121016833777302e+00 9.92757e-10 7.68721e-09 * 2 -1.970667195872931e+00 -1.970667205649288e+00 9.77636e-09 2.57799e-08 * 3 6.880040011017131e+00 6.880040017212955e+00 6.19582e-09 3.11704e-08 * ----------------------------------------------------------------------------------------------------- 28 W 1 -3.763822752374064e+00 -3.763822752312459e+00 6.16045e-11 7.46264e-10 2 1.700844279149777e+00 1.700844279677162e+00 5.27385e-10 8.86431e-10 3 2.339740189815195e+00 2.339740189944725e+00 1.29530e-10 4.94099e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 3.360846726680709e+00 3.360846726557297e+00 1.23412e-10 1.33400e-09 2 1.503669919809988e+00 1.503669919861497e+00 5.15097e-11 3.01220e-09 3 -6.374857490087720e+00 -6.374857490259092e+00 1.71372e-10 9.43417e-10 ----------------------------------------------------------------------------------------------------- 30 W 1 1.440023716810219e-01 1.440023718450643e-01 1.64042e-10 2.50901e-09 2 -1.494167000643318e+00 -1.494167000602271e+00 4.10463e-11 2.70643e-10 3 -2.395746434246441e+00 -2.395746434227887e+00 1.85536e-11 4.09401e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 6.140164496182301e+00 6.140164496771041e+00 5.88740e-10 1.65289e-09 2 1.726056374513550e+00 1.726056374565301e+00 5.17517e-11 1.61106e-09 3 3.140544695516803e+00 3.140544695275008e+00 2.41796e-10 5.93024e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 -2.689263311968650e+00 -2.689263310844662e+00 1.12399e-09 6.24210e-09 2 4.397600512476808e+00 4.397600513618515e+00 1.14171e-09 6.65176e-09 3 4.420130188536210e+00 4.420130188250504e+00 2.85706e-10 3.14125e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 1.13916e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = H He W | a0 = 3.2709443987281093 | (Configuration in file "config-HHeW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 1.364519734874302e+00 1.364519734831989e+00 4.23130e-11 2.70537e-10 2 1.500577736916920e+00 1.500577736888363e+00 2.85560e-11 2.05090e-09 3 5.644822852429130e+00 5.644822852697482e+00 2.68352e-10 4.34862e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 6.439821415900341e+00 6.439821415727923e+00 1.72419e-10 4.18272e-08 * 2 -3.782978330302740e+00 -3.782978330427679e+00 1.24939e-10 4.36518e-09 * 3 3.240633139308286e+00 3.240633139015471e+00 2.92815e-10 9.05550e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -2.615575376940995e+00 -2.615575376927994e+00 1.30007e-11 2.92873e-09 2 3.714252818680789e+00 3.714252818546651e+00 1.34137e-10 1.07633e-09 3 -3.449932924406408e+00 -3.449932924196429e+00 2.09979e-10 5.80123e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 2.640480368296411e+00 2.640480368205990e+00 9.04210e-11 1.82737e-10 2 1.194544623492597e+00 1.194544623447900e+00 4.46974e-11 3.27908e-10 3 -4.291030483100828e+00 -4.291030483119406e+00 1.85780e-11 8.81144e-10 ----------------------------------------------------------------------------------------------------- 5 He 1 -2.214071795833632e-02 -2.214071795810648e-02 2.29844e-13 1.56106e-10 2 -1.697199713355647e+00 -1.697199713351432e+00 4.21463e-12 9.46925e-10 3 3.670758195074486e-02 3.670758197021125e-02 1.94664e-11 5.14453e-11 ----------------------------------------------------------------------------------------------------- 6 W 1 -1.924427685608058e+00 -1.924427685618982e+00 1.09233e-11 7.25862e-10 2 8.861434246128418e-01 8.861434244996280e-01 1.13214e-10 3.15163e-08 * 3 8.680157110648352e+00 8.680157110644974e+00 3.37863e-12 1.02569e-09 ----------------------------------------------------------------------------------------------------- 7 H 1 -1.090901485643902e+00 -1.090901485593660e+00 5.02423e-11 1.80470e-10 2 5.631259110880926e+00 5.631259110812216e+00 6.87095e-11 3.43444e-10 3 -4.271748427417993e+00 -4.271748427531354e+00 1.13361e-10 5.37028e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -7.377070622543042e-01 -7.377070623165518e-01 6.22477e-11 3.90881e-10 2 1.304359110020450e+00 1.304359110032002e+00 1.15525e-11 5.45559e-11 3 1.367400955515671e+00 1.367400955639998e+00 1.24327e-10 3.23607e-10 ----------------------------------------------------------------------------------------------------- 9 W 1 -7.215559962202887e+00 -7.215559962112297e+00 9.05898e-11 4.66803e-10 2 -3.068600549185368e+00 -3.068600548960111e+00 2.25258e-10 3.98156e-10 3 2.683483325637937e+00 2.683483325211818e+00 4.26119e-10 8.20529e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 3.149288862100835e+00 3.149288861954263e+00 1.46572e-10 2.73063e-09 2 1.796858446714640e+00 1.796858446712180e+00 2.45959e-12 2.85823e-09 3 -1.947279672560118e+00 -1.947279672548982e+00 1.11355e-11 9.64021e-10 ----------------------------------------------------------------------------------------------------- 11 He 1 6.512200077462174e-01 6.512200076338134e-01 1.12404e-10 9.99324e-09 * 2 -2.066795056907071e+00 -2.066795056871573e+00 3.54987e-11 2.22987e-10 3 1.761049151849947e+00 1.761049151700985e+00 1.48962e-10 7.75224e-11 ----------------------------------------------------------------------------------------------------- 12 He 1 -2.286391096246765e+00 -2.286391096186250e+00 6.05147e-11 1.90922e-10 2 4.990208092405040e-01 4.990208091735232e-01 6.69808e-11 1.79789e-10 3 3.585023675926649e-01 3.585023676041689e-01 1.15040e-11 2.49451e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 -1.413133842780890e+00 -1.413133842782758e+00 1.86717e-12 9.90209e-10 2 -1.371924418390841e+00 -1.371924418080439e+00 3.10401e-10 7.31949e-10 3 2.073915995567878e+00 2.073915995460229e+00 1.07649e-10 2.32074e-09 ----------------------------------------------------------------------------------------------------- 14 He 1 3.325140375067014e-01 3.325140375054473e-01 1.25416e-12 2.92553e-10 2 -9.211836954191976e-02 -9.211836953814463e-02 3.77513e-12 2.33276e-11 3 -3.695638589353046e-01 -3.695638589493456e-01 1.40410e-11 4.22091e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 -3.276494144468442e+00 -3.276494144425564e+00 4.28777e-11 1.15258e-09 2 -1.579951805489398e+00 -1.579951805455490e+00 3.39082e-11 2.98041e-10 3 -2.810140843708482e+00 -2.810140843687587e+00 2.08953e-11 6.32243e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 9.226262564492913e+00 9.226262564610607e+00 1.17694e-10 3.29933e-09 2 -2.668178844058620e+00 -2.668178843985626e+00 7.29932e-11 1.92254e-10 3 -3.824736458438704e+00 -3.824736457972578e+00 4.66126e-10 6.20434e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 2.097300900631469e+00 2.097300900614923e+00 1.65454e-11 1.01454e-09 2 8.611767657645809e-01 8.611767657355204e-01 2.90605e-11 2.31630e-10 3 1.240513121191625e-01 1.240513120856236e-01 3.35389e-11 4.27107e-10 ----------------------------------------------------------------------------------------------------- 18 He 1 -1.035803615850233e-01 -1.035803614444112e-01 1.40612e-10 2.21759e-09 2 3.295122554836314e-01 3.295122555049360e-01 2.13045e-11 3.50412e-10 3 -2.259053327066967e+00 -2.259053326493386e+00 5.73581e-10 1.84145e-09 ----------------------------------------------------------------------------------------------------- 19 W 1 -2.752814401706136e+00 -2.752814401796578e+00 9.04414e-11 1.16609e-09 2 -1.510956895367600e+00 -1.510956895357790e+00 9.80949e-12 9.34009e-10 3 -1.967868065108432e+00 -1.967868065105706e+00 2.72604e-12 2.74271e-10 ----------------------------------------------------------------------------------------------------- 20 He 1 -1.730984423275283e+00 -1.730984423237665e+00 3.76188e-11 1.67346e-10 2 1.947979834086602e+00 1.947979834046540e+00 4.00617e-11 4.95175e-10 3 1.708545920737732e-01 1.708545920896335e-01 1.58604e-11 4.08809e-11 ----------------------------------------------------------------------------------------------------- 21 He 1 4.453937316645956e-01 4.453937314699850e-01 1.94611e-10 2.77178e-10 2 -4.492854365571435e-01 -4.492854364790171e-01 7.81264e-11 5.23236e-11 3 -2.510260159928970e+00 -2.510260159900160e+00 2.88098e-11 2.54347e-10 ----------------------------------------------------------------------------------------------------- 22 He 1 9.253216187688197e-01 9.253216187633346e-01 5.48506e-12 4.60689e-10 2 -2.589517495004793e-01 -2.589517494622233e-01 3.82560e-11 3.38471e-10 3 -1.476977583048042e+00 -1.476977583093257e+00 4.52143e-11 8.02326e-10 ----------------------------------------------------------------------------------------------------- 23 He 1 8.585546803288459e-01 8.585546803441659e-01 1.53201e-11 1.20821e-11 2 -8.423509526978620e-01 -8.423509527159744e-01 1.81124e-11 2.97305e-10 3 1.013818973681973e-01 1.013818973611909e-01 7.00638e-12 1.00228e-11 ----------------------------------------------------------------------------------------------------- 24 W 1 -1.811199796398301e+00 -1.811199795918313e+00 4.79988e-10 1.00745e-09 2 5.023046900380529e+00 5.023046900447914e+00 6.73852e-11 4.15858e-10 3 -3.843867219035229e-01 -3.843867218951008e-01 8.42204e-12 1.12681e-09 ----------------------------------------------------------------------------------------------------- 25 H 1 5.349056629036091e+00 5.349056629093278e+00 5.71871e-11 8.42117e-10 2 3.340801129606653e+00 3.340801129629253e+00 2.26006e-11 5.08407e-10 3 -2.311422151354859e+00 -2.311422151382949e+00 2.80900e-11 4.31205e-09 * ----------------------------------------------------------------------------------------------------- 26 W 1 -9.086281213605529e+00 -9.086281213711560e+00 1.06031e-10 1.26396e-09 2 -7.456965675820042e+00 -7.456965675719105e+00 1.00937e-10 8.46232e-10 3 1.524311929038518e+01 1.524311929068006e+01 2.94879e-10 7.79206e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 1.475689235802191e+00 1.475689235991648e+00 1.89457e-10 2.83436e-10 2 1.445366206029547e+00 1.445366205999922e+00 2.96250e-11 1.81825e-10 3 -1.851281605334167e+00 -1.851281605330294e+00 3.87268e-12 6.72214e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 5.608322206724660e+00 5.608322206937484e+00 2.12824e-10 1.17867e-10 2 2.555716503779956e-01 2.555716503876422e-01 9.64662e-12 5.25222e-11 3 -5.855020806312558e+00 -5.855020806198925e+00 1.13633e-10 5.04938e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.848102056634145e+00 -1.848102056685200e+00 5.10545e-11 1.74920e-09 2 6.836103809629483e-01 6.836103809466084e-01 1.63399e-11 8.18302e-11 3 2.023796253187135e+00 2.023796253136566e+00 5.05689e-11 7.38858e-10 ----------------------------------------------------------------------------------------------------- 30 He 1 1.489627712050325e+00 1.489627712048841e+00 1.48304e-12 3.74931e-10 2 -2.733623663966144e-01 -2.733623662498733e-01 1.46741e-10 3.69841e-11 3 -3.823193767229380e-01 -3.823193766587041e-01 6.42340e-11 1.95474e-10 ----------------------------------------------------------------------------------------------------- 31 He 1 1.941236850658893e+00 1.941236850732705e+00 7.38116e-11 7.28326e-10 2 1.064158394667627e-01 1.064158393797934e-01 8.69693e-11 2.91291e-10 3 2.927106805447470e-01 2.927106805235460e-01 2.12010e-11 1.05620e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 -6.079316929274608e+00 -6.079316929322445e+00 4.78373e-11 4.70579e-10 2 -3.400876879147573e+00 -3.400876879084346e+00 6.32263e-11 1.21093e-08 * 3 -3.839564040830511e+00 -3.839564041166574e+00 3.36064e-10 1.98342e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 1.35752e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.35752e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.35752e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.