!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Hale_Wong_pairMorse_PdAgH__MO_108983864770_004 Supported species : Ag H Pd 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 = Ag | a0 = 4.08997440338 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 2.764532244482834e-01 2.764532243965350e-01 5.17484e-11 3.60162e-11 2 -1.164507267471585e-03 -1.164507327435423e-03 5.99638e-11 2.94020e-10 3 -3.130240870495936e-01 -3.130240870816438e-01 3.20502e-11 7.28407e-11 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.250087407723892e-01 -4.250087407041930e-01 6.81962e-11 3.24317e-10 2 4.103535290682114e-01 4.103535290825097e-01 1.42983e-11 7.22391e-10 3 7.018447932061334e-01 7.018447932040606e-01 2.07279e-12 5.01754e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.538972723705165e+00 2.538972723682916e+00 2.22493e-11 3.99378e-09 * 2 2.072220603358825e-01 2.072220603250576e-01 1.08249e-11 2.21280e-09 3 -1.947687620216848e+00 -1.947687620214295e+00 2.55351e-12 5.45373e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 5.376757374762884e-01 5.376757375093011e-01 3.30127e-11 1.75465e-10 2 5.594822299816976e-01 5.594822300995181e-01 1.17821e-10 1.83123e-10 3 5.501983528481129e-01 5.501983529073301e-01 5.92172e-11 1.42295e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.750330639301273e-01 1.750330639078574e-01 2.22700e-11 1.99572e-07 * 2 2.492198729658677e-01 2.492198729670309e-01 1.16321e-12 1.04724e-10 3 5.878281405628552e-01 5.878281405550141e-01 7.84106e-12 1.92853e-10 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.984490643234311e-01 -6.984490643150971e-01 8.33400e-12 6.44841e-10 2 4.671720209501158e-01 4.671720209299325e-01 2.01833e-11 7.50873e-11 3 4.613388389703915e-01 4.613388389873328e-01 1.69413e-11 4.86898e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.131176241804033e-01 5.131176242098222e-01 2.94189e-11 2.14947e-11 2 -2.247079029862971e+00 -2.247079029879878e+00 1.69065e-11 4.12571e-10 3 -2.487775278338680e+00 -2.487775278373366e+00 3.46860e-11 5.52383e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.694352240526569e+00 -1.694352240433685e+00 9.28837e-11 1.63461e-10 2 -1.335089360880721e+00 -1.335089360791866e+00 8.88549e-11 6.18950e-10 3 -6.867936680840369e-01 -6.867936679479689e-01 1.36068e-10 6.62467e-09 * ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.182268132467724e+00 -1.182268132593147e+00 1.25423e-10 7.26586e-10 2 -2.261078041149928e+00 -2.261078041058883e+00 9.10454e-11 4.15452e-10 3 -2.335034068007400e+00 -2.335034068002388e+00 5.01155e-12 1.66204e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.248376995241772e-01 -6.248376995590351e-01 3.48579e-11 3.07593e-10 2 1.850269686297024e+00 1.850269686315952e+00 1.89284e-11 1.47488e-10 3 -1.676920663191746e+00 -1.676920663233727e+00 4.19818e-11 7.64637e-11 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.621089783002818e-01 1.621089782595383e-01 4.07435e-11 9.59641e-11 2 -1.916332179936384e+00 -1.916332179651042e+00 2.85342e-10 4.91294e-10 3 2.216200151613329e+00 2.216200151573594e+00 3.97349e-11 4.68250e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 3.473467749213030e-02 3.473467744850517e-02 4.36251e-11 2.83387e-10 2 1.655483020738771e+00 1.655483020720715e+00 1.80553e-11 4.55174e-11 3 1.404496608534642e+00 1.404496608615721e+00 8.10794e-11 1.75434e-08 * ----------------------------------------------------------------------------------------------------- 13 Ag 1 -9.524376535095319e-01 -9.524376535284309e-01 1.88990e-11 3.44164e-09 * 2 -2.272727256113501e+00 -2.272727256257016e+00 1.43515e-10 2.95948e-10 3 -3.083509177682857e+00 -3.083509177587707e+00 9.51506e-11 1.84852e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.436091555442221e-01 2.436091555539861e-01 9.76394e-12 6.43340e-11 2 8.127292626900899e-01 8.127292627192476e-01 2.91577e-11 5.65311e-10 3 -2.070217459756543e-01 -2.070217459932119e-01 1.75576e-11 1.43921e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.919807381608011e+00 2.919807381618818e+00 1.08074e-11 1.70096e-09 2 -2.635051054645961e-01 -2.635051054743018e-01 9.70568e-12 2.23290e-10 3 1.773189918693053e+00 1.773189918706703e+00 1.36502e-11 1.21906e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.200779202114151e+00 1.200779202130269e+00 1.61189e-11 6.70483e-10 2 2.245304191472602e+00 2.245304191449358e+00 2.32436e-11 3.34941e-10 3 1.549748974121539e+00 1.549748974175248e+00 5.37088e-11 2.83886e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.987964774519999e+00 -1.987964774538961e+00 1.89619e-11 1.46173e-10 2 4.948662180482689e-02 4.948662180736947e-02 2.54258e-12 2.11102e-10 3 2.146473982115274e+00 2.146473982083549e+00 3.17248e-11 9.04064e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 7.705881566773169e-01 7.705881565904315e-01 8.68855e-11 7.22824e-10 2 7.829158565733870e-01 7.829158565232573e-01 5.01297e-11 5.44129e-10 3 2.665560757474834e-01 2.665560757539955e-01 6.51207e-12 1.19848e-09 ----------------------------------------------------------------------------------------------------- 19 Ag 1 1.353033103667052e-01 1.353033103954005e-01 2.86953e-11 3.30825e-10 2 6.861916008933139e-01 6.861916008941478e-01 8.33889e-13 2.62184e-11 3 -7.214758920401635e-01 -7.214758920198630e-01 2.03005e-11 1.22675e-09 ----------------------------------------------------------------------------------------------------- 20 Ag 1 7.415855243425138e-01 7.415855243091196e-01 3.33942e-11 1.09247e-10 2 1.374298770539177e-01 1.374298770379686e-01 1.59491e-11 1.90603e-10 3 -7.462948800828025e-01 -7.462948800885586e-01 5.75606e-12 1.45714e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.195680646698354e+00 -1.195680646699716e+00 1.36180e-12 1.48726e-10 2 2.790405795531381e-01 2.790405795630902e-01 9.95209e-12 1.85936e-10 3 9.223575525771703e-01 9.223575525342697e-01 4.29007e-11 1.37980e-09 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.053033439135859e-01 3.053033438450894e-01 6.84965e-11 1.71435e-09 2 2.207231245050373e+00 2.207231245092030e+00 4.16569e-11 7.33058e-11 3 2.377239781420815e+00 2.377239781336733e+00 8.40821e-11 3.76115e-08 * ----------------------------------------------------------------------------------------------------- 23 Ag 1 -6.082438214607508e-01 -6.082438214461389e-01 1.46120e-11 2.03930e-10 2 5.061433857723232e-01 5.061433857670231e-01 5.30009e-12 3.25033e-10 3 -5.442098502117947e-01 -5.442098502135291e-01 1.73439e-12 1.17458e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.230403098126191e-03 9.230403101606090e-03 3.47990e-12 1.88085e-10 2 1.185961475082670e-01 1.185961475593931e-01 5.11261e-11 4.59017e-10 3 -8.180479832305191e-01 -8.180479833191666e-01 8.86475e-11 2.45301e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -7.941992236637387e-01 -7.941992237851880e-01 1.21449e-10 3.35008e-09 * 2 -8.591019956541848e-01 -8.591019959290592e-01 2.74874e-10 4.39287e-08 * 3 -2.827579965672614e-01 -2.827579972853310e-01 7.18070e-10 9.66619e-09 * ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.077478973035210e+00 -1.077478973103773e+00 6.85629e-11 1.84192e-09 2 1.733736023759791e+00 1.733736023734332e+00 2.54590e-11 5.74523e-10 3 -2.083371030220199e+00 -2.083371030255080e+00 3.48805e-11 4.60986e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.306750049027773e+00 1.306750048980006e+00 4.77671e-11 8.93567e-11 2 -3.772039477284490e+00 -3.772039477293604e+00 9.11449e-12 1.13236e-10 3 1.649986963447143e+00 1.649986963404799e+00 4.23437e-11 1.51999e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.138051648947055e+00 -1.138051648927509e+00 1.95457e-11 1.56735e-10 2 1.146106633892011e+00 1.146106634065452e+00 1.73442e-10 1.92225e-09 3 -1.838651911010425e-01 -1.838651915622122e-01 4.61170e-10 4.40653e-09 * ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.743398701245787e-01 -2.743398702392005e-01 1.14622e-10 1.46997e-09 2 -8.518202666654376e-01 -8.518202666921498e-01 2.67122e-11 7.11740e-10 3 9.852415823409151e-01 9.852415823207296e-01 2.01855e-11 3.80946e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -5.668152230614495e-01 -5.668152230162700e-01 4.51795e-11 3.39809e-10 2 -3.607428892661467e-02 -3.607428893863390e-02 1.20192e-11 4.38312e-09 * 3 -5.184817919938274e-01 -5.184817921213575e-01 1.27530e-10 3.32927e-09 * ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.952876107952618e-01 1.952876109034107e-01 1.08149e-10 2.09669e-10 2 -1.135201534039863e+00 -1.135201534194492e+00 1.54629e-10 3.18387e-10 3 1.096148461550859e-01 1.096148459356843e-01 2.19402e-10 5.13069e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.153787545614610e+00 1.153787545893309e+00 2.78699e-10 4.63038e-10 2 8.470991968845540e-01 8.470991968153836e-01 6.91704e-11 5.16756e-10 3 9.339543616404807e-01 9.339543617032315e-01 6.27508e-11 6.12022e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = --------------------------------- = 5.14929e-08 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = H | a0 = 3.25366592407 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.662840999517657e-02 -1.662841000802087e-02 1.28443e-11 1.87637e-10 2 -5.248222219383889e-01 -5.248222219397642e-01 1.37534e-12 4.80348e-10 3 -5.704324275295983e-01 -5.704324275167505e-01 1.28478e-11 3.85928e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 -7.518940314345838e-01 -7.518940314165982e-01 1.79856e-11 7.37473e-11 2 9.522579656678478e-01 9.522579657408424e-01 7.29946e-11 5.85292e-10 3 -8.132931829211625e-01 -8.132931828941558e-01 2.70067e-11 3.45603e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -6.694038557422241e-01 -6.694038557382147e-01 4.00935e-12 1.86193e-10 2 -1.168560688528123e+00 -1.168560688541341e+00 1.32185e-11 2.72708e-10 3 6.459243887610173e-01 6.459243887519114e-01 9.10594e-12 7.48049e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 -2.897657183838228e-01 -2.897657183861917e-01 2.36894e-12 5.42459e-11 2 6.838422411252824e-01 6.838422411702585e-01 4.49761e-11 5.20740e-11 3 7.284145134109085e-01 7.284145134135609e-01 2.65243e-12 1.05616e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.242063672617072e+00 -1.242063672608856e+00 8.21632e-12 3.94100e-11 2 -8.445937514864419e-01 -8.445937514889338e-01 2.49190e-12 1.09794e-07 * 3 -8.792009405792628e-01 -8.792009405885647e-01 9.30189e-12 1.44596e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 5.626288027189119e-01 5.626288027421398e-01 2.32279e-11 1.45014e-10 2 1.850323763037696e+00 1.850323763038087e+00 3.91021e-13 2.06646e-11 3 -1.560911393548496e+00 -1.560911393528596e+00 1.99003e-11 2.31755e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 8.358533845054060e-01 8.358533845091626e-01 3.75655e-12 1.07166e-10 2 -1.262812280154996e+00 -1.262812280149724e+00 5.27201e-12 9.36444e-11 3 2.425948703881454e+00 2.425948703883136e+00 1.68177e-12 5.93405e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.267154276164142e+00 -1.267154276159993e+00 4.14890e-12 1.52760e-10 2 2.717164737836764e+00 2.717164737842071e+00 5.30642e-12 1.55254e-10 3 -2.597580579439764e+00 -2.597580579422019e+00 1.77449e-11 1.27421e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 -8.706720351586955e-01 -8.706720351493044e-01 9.39115e-12 4.44087e-11 2 -1.319579375394217e+00 -1.319579375375992e+00 1.82252e-11 3.31180e-10 3 -3.361628445573488e-01 -3.361628445525928e-01 4.75608e-12 3.32526e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 2.768829932297027e+00 2.768829932284486e+00 1.25406e-11 6.56740e-10 2 4.740416605050525e-01 4.740416605187994e-01 1.37469e-11 4.46211e-11 3 -2.046838068344740e+00 -2.046838068335959e+00 8.78098e-12 1.96250e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 1.276152423576585e+00 1.276152423587439e+00 1.08535e-11 4.01957e-10 2 -5.637875466931084e-01 -5.637875466666326e-01 2.64758e-11 8.02021e-11 3 7.721081135758824e-01 7.721081135764353e-01 5.52891e-13 1.29865e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 -1.772045179436449e+00 -1.772045179418378e+00 1.80711e-11 8.43980e-11 2 1.080510103386278e+00 1.080510103380456e+00 5.82201e-12 3.91591e-11 3 2.653802021166485e+00 2.653802021174910e+00 8.42482e-12 8.87459e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 -5.679243794393161e-01 -5.679243794114021e-01 2.79140e-11 1.05346e-09 * 2 -1.021985357068541e-01 -1.021985357164769e-01 9.62275e-12 1.69006e-10 3 -1.345384079098516e+00 -1.345384079077774e+00 2.07425e-11 2.43188e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 8.074045272075524e-01 8.074045272122891e-01 4.73666e-12 2.55293e-10 2 -1.186024521884648e-01 -1.186024521861266e-01 2.33820e-12 6.55302e-10 3 -7.112145241654280e-01 -7.112145241559358e-01 9.49218e-12 1.56653e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 2.120284773213033e+00 2.120284773192295e+00 2.07376e-11 2.58167e-11 2 9.857288542682793e-01 9.857288542461233e-01 2.21559e-11 2.27073e-10 3 6.613294502124915e-01 6.613294502213132e-01 8.82172e-12 2.18985e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.686605349321583e+00 -1.686605349319190e+00 2.39253e-12 1.83358e-10 2 3.266491360472517e-01 3.266491361424589e-01 9.52072e-11 2.49089e-10 3 1.503353336665231e+00 1.503353336679051e+00 1.38207e-11 1.31017e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 -5.858527227935275e-01 -5.858527227965867e-01 3.05922e-12 3.69904e-10 2 -1.154869676102509e+00 -1.154869676102632e+00 1.23679e-13 1.01968e-10 3 -1.828129041756375e-01 -1.828129041644281e-01 1.12095e-11 4.81376e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 2.633291974094243e+00 2.633291974078717e+00 1.55258e-11 2.55728e-10 2 6.547901020182401e-01 6.547901020022963e-01 1.59438e-11 6.74421e-11 3 -1.528659999796081e+00 -1.528659999792298e+00 3.78342e-12 3.65583e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.680040710657108e+00 -1.680040710669364e+00 1.22562e-11 1.40223e-10 2 -1.905412179289113e+00 -1.905412179304718e+00 1.56057e-11 1.94720e-11 3 1.566905868274830e-01 1.566905868980681e-01 7.05852e-11 7.99002e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 -8.841773955790332e-01 -8.841773955838160e-01 4.78284e-12 2.05479e-10 2 -3.520051840747282e-02 -3.520051840374171e-02 3.73111e-12 5.61981e-11 3 1.477155469157660e+00 1.477155469163127e+00 5.46696e-12 2.80461e-09 * ----------------------------------------------------------------------------------------------------- 21 H 1 -6.909613731487737e-01 -6.909613731427314e-01 6.04228e-12 1.70539e-10 2 -4.653842894895833e+00 -4.653842894863345e+00 3.24878e-11 1.33795e-10 3 1.863991486040072e+00 1.863991486048634e+00 8.56115e-12 1.45327e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 3.205412735233509e+00 3.205412735247981e+00 1.44724e-11 5.44645e-10 2 -1.051531827644496e+00 -1.051531827662793e+00 1.82967e-11 8.07055e-10 3 -2.848425026075000e-01 -2.848425025855342e-01 2.19658e-11 1.89864e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -3.162336414824959e-01 -3.162336415289199e-01 4.64240e-11 3.54686e-10 2 2.473149089075241e-01 2.473149089485433e-01 4.10192e-11 2.38470e-09 * 3 -2.261355508593088e-01 -2.261355508578002e-01 1.50857e-12 4.92443e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 1.323982341553424e+00 1.323982341550252e+00 3.17169e-12 1.48512e-10 2 2.327652243500929e+00 2.327652243497738e+00 3.19078e-12 2.17616e-10 3 1.145690848747094e+00 1.145690848722842e+00 2.42515e-11 1.32474e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.191398873238240e-01 -3.191398873693368e-01 4.55128e-11 1.06553e-10 2 5.728270306412508e-01 5.728270306152433e-01 2.60075e-11 3.74893e-11 3 -4.125617688355598e-01 -4.125617688297074e-01 5.85243e-12 1.43799e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -9.481666678332703e-01 -9.481666678307386e-01 2.53175e-12 2.51545e-10 2 1.730427242661845e-01 1.730427243037269e-01 3.75424e-11 5.22900e-10 3 -3.484104023607407e+00 -3.484104023587231e+00 2.01759e-11 3.74693e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.277386836974812e+00 -2.277386836963405e+00 1.14069e-11 9.16143e-11 2 -2.240832669417509e+00 -2.240832669413121e+00 4.38760e-12 2.38078e-10 3 5.350860663027498e-01 5.350860662921453e-01 1.06045e-11 7.20093e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 -6.687344959303565e-01 -6.687344959126861e-01 1.76704e-11 5.17871e-11 2 -9.174179682298245e-02 -9.174179682438885e-02 1.40640e-12 6.92954e-10 3 6.545084635260929e-01 6.545084635379755e-01 1.18826e-11 7.69777e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 -2.384733764001675e+00 -2.384733764025670e+00 2.39950e-11 4.34430e-10 2 1.447444808011190e+00 1.447444807991499e+00 1.96914e-11 5.79210e-11 3 -8.166038325249039e-01 -8.166038325185232e-01 6.38067e-12 6.00268e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -3.845977364420251e-02 -3.845977365064819e-02 6.44568e-12 1.99457e-10 2 8.447055527025160e-01 8.447055526852044e-01 1.73116e-11 1.45556e-10 3 -1.010380971279353e+00 -1.010380971282639e+00 3.28648e-12 2.82850e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 3.268369377812293e-01 3.268369377861859e-01 4.95659e-12 6.73017e-11 2 -2.781302293870688e-01 -2.781302294287153e-01 4.16465e-11 5.20319e-10 3 1.878024259022954e+00 1.878024259075280e+00 5.23257e-11 2.86342e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 4.067366344881225e+00 4.067366344879085e+00 2.13962e-12 1.96593e-10 2 1.978222812135290e+00 1.978222812117287e+00 1.80025e-11 2.25539e-09 * 3 1.705091886572490e+00 1.705091886533241e+00 3.92490e-11 5.65270e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = --------------------------------- = 7.72431e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pd | a0 = 3.88485946655 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 8.046813184028631e-01 8.046813184363970e-01 3.35340e-11 2.81990e-10 2 8.517571994117155e-01 8.517571993679843e-01 4.37311e-11 2.99876e-09 * 3 8.544443919868628e-01 8.544443919898642e-01 3.00138e-12 2.96156e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -5.968893203815350e-01 -5.968893202976838e-01 8.38511e-11 1.85731e-10 2 -1.143007645562319e+00 -1.143007645562027e+00 2.92655e-13 9.21816e-11 3 5.101550660592391e-01 5.101550660723172e-01 1.30781e-11 1.65621e-10 ----------------------------------------------------------------------------------------------------- 3 Pd 1 2.930819785694459e-01 2.930819785898198e-01 2.03739e-11 1.29389e-11 2 1.423195918381497e+00 1.423195918374687e+00 6.80989e-12 1.71107e-10 3 3.732313742986808e-01 3.732313742973393e-01 1.34148e-12 7.49308e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 6.604806227673211e-01 6.604806227809991e-01 1.36779e-11 5.11170e-11 2 -5.190856349782439e-01 -5.190856350270252e-01 4.87813e-11 4.82058e-10 3 4.617325200247088e-01 4.617325201584704e-01 1.33762e-10 2.22521e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -6.461593149015624e-01 -6.461593149033659e-01 1.80345e-12 2.82204e-10 2 1.409878034368368e+00 1.409878034381253e+00 1.28850e-11 1.98495e-10 3 9.340562925983076e-01 9.340562926040051e-01 5.69755e-12 2.13367e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -1.263866594395843e+00 -1.263866594389998e+00 5.84532e-12 2.10746e-10 2 -9.720900749123462e-02 -9.720900751493623e-02 2.37016e-11 3.59205e-10 3 9.543834444903847e-01 9.543834444697803e-01 2.06044e-11 1.47311e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -7.136629672169537e-01 -7.136629672163770e-01 5.76650e-13 1.07027e-10 2 1.059618995237136e+00 1.059618995229529e+00 7.60680e-12 2.33548e-10 3 5.368961974149307e-01 5.368961973899362e-01 2.49945e-11 1.05564e-09 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -1.785488173800470e+00 -1.785488173869316e+00 6.88458e-11 4.54334e-10 2 -1.860090771645512e+00 -1.860090771524608e+00 1.20903e-10 9.94509e-11 3 -1.303865358716589e+00 -1.303865358713858e+00 2.73070e-12 7.74896e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 7.852166827735676e-01 7.852166827588790e-01 1.46886e-11 3.75685e-11 2 -2.545781779435489e-01 -2.545781779869977e-01 4.34489e-11 9.10918e-11 3 7.743112983619370e-01 7.743112982788678e-01 8.30692e-11 1.65389e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 1.834212202211184e-01 1.834212202897513e-01 6.86330e-11 1.64889e-10 2 -9.508701976801208e-01 -9.508701976855899e-01 5.46907e-12 2.43697e-09 * 3 1.133430862522122e+00 1.133430862590446e+00 6.83247e-11 2.56512e-10 ----------------------------------------------------------------------------------------------------- 11 Pd 1 8.912525172170658e-01 8.912525172090559e-01 8.00993e-12 1.37203e-10 2 -1.111658229759432e-01 -1.111658229273422e-01 4.86009e-11 8.74698e-11 3 1.311772681512210e+00 1.311772681500324e+00 1.18865e-11 2.16027e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 6.133135586739470e-01 6.133135586716367e-01 2.31026e-12 1.41103e-10 2 1.875880123789088e-01 1.875880123508367e-01 2.80720e-11 1.82471e-10 3 -3.875717032608613e-01 -3.875717032496728e-01 1.11884e-11 2.99352e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 1.156364591235488e+00 1.156364591118225e+00 1.17264e-10 3.95661e-10 2 9.270749930013157e-01 9.270749930088263e-01 7.51066e-12 4.73487e-10 3 -7.582183320798452e-01 -7.582183321147317e-01 3.48864e-11 1.50564e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -8.642488631298418e-01 -8.642488631336308e-01 3.78897e-12 8.46449e-10 2 -8.193608093191050e-01 -8.193608092926702e-01 2.64349e-11 5.57024e-10 3 7.780903879415765e-01 7.780903878795186e-01 6.20579e-11 1.56688e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 5.483888790245850e-01 5.483888790601662e-01 3.55812e-11 1.14757e-10 2 6.380095953024193e-01 6.380095953142583e-01 1.18390e-11 5.68634e-10 3 3.859521191761182e-01 3.859521192160335e-01 3.99153e-11 3.94512e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -2.719917872208797e-01 -2.719917875232614e-01 3.02382e-10 1.04305e-09 2 -4.805590618137546e-01 -4.805590618542806e-01 4.05260e-11 2.36140e-10 3 2.831052580331808e-01 2.831052579743787e-01 5.88021e-11 1.43586e-09 * ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.345672345305077e+00 1.345672345297096e+00 7.98073e-12 2.28787e-10 2 1.265267572183514e+00 1.265267572193252e+00 9.73777e-12 3.08114e-10 3 -3.006578441928813e-01 -3.006578441093933e-01 8.34880e-11 2.02547e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.254114432579959e+00 -1.254114432545906e+00 3.40525e-11 2.58915e-10 2 -3.586460819923175e-01 -3.586460820045429e-01 1.22254e-11 4.49877e-10 3 -6.260621048355780e-01 -6.260621048630681e-01 2.74901e-11 3.08501e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 1.553007036985068e-01 1.553007037273275e-01 2.88206e-11 3.54136e-10 2 9.082792409418550e-01 9.082792409359446e-01 5.91038e-12 7.58248e-09 * 3 -1.203063181437905e+00 -1.203063181464897e+00 2.69913e-11 7.85197e-10 ----------------------------------------------------------------------------------------------------- 20 Pd 1 1.347860129517739e+00 1.347860129496231e+00 2.15086e-11 9.81442e-11 2 4.728584974856987e-01 4.728584974891279e-01 3.42920e-12 2.65344e-10 3 -1.222120762780654e+00 -1.222120762768971e+00 1.16831e-11 1.57668e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -4.738985949047075e-01 -4.738985949010118e-01 3.69571e-12 2.72065e-11 2 7.210868885981392e-01 7.210868886088752e-01 1.07360e-11 3.21856e-10 3 -4.166637617503981e-01 -4.166637617146444e-01 3.57537e-11 2.77700e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.412172330751742e+00 1.412172330717097e+00 3.46450e-11 2.17315e-09 * 2 -1.300878332832226e+00 -1.300878332844397e+00 1.21716e-11 7.26696e-11 3 3.821109533996845e-01 3.821109533738370e-01 2.58475e-11 5.44080e-09 * ----------------------------------------------------------------------------------------------------- 23 Pd 1 -8.717656882008972e-01 -8.717656882021230e-01 1.22580e-12 4.90240e-10 2 1.036194699495914e+00 1.036194699592891e+00 9.69775e-11 5.04145e-10 3 -6.591226109786327e-01 -6.591226109723193e-01 6.31339e-12 7.19213e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 5.496655704794059e-01 5.496655704768121e-01 2.59381e-12 9.47638e-11 2 -7.470007489114265e-01 -7.470007488900797e-01 2.13468e-11 1.71728e-10 3 -4.235082337000198e-01 -4.235082337308087e-01 3.07889e-11 2.98125e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 8.809507446977666e-01 8.809507446987966e-01 1.03006e-12 7.64655e-11 2 -1.127060134068637e+00 -1.127060134057763e+00 1.08742e-11 2.02562e-10 3 7.075359452903800e-01 7.075359452912380e-01 8.57980e-13 2.33596e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -6.710016362111787e-02 -6.710016364371794e-02 2.26001e-11 4.50413e-10 2 -1.124877491866892e+00 -1.124877491824617e+00 4.22744e-11 3.80988e-10 3 -7.384389018772892e-01 -7.384389018558688e-01 2.14204e-11 1.97476e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -7.099037515955963e-01 -7.099037517770430e-01 1.81447e-10 2.58884e-10 2 7.922652737198066e-01 7.922652734831739e-01 2.36633e-10 4.43584e-10 3 -8.335739164549500e-01 -8.335739164879210e-01 3.29710e-11 2.30875e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 9.257983830948922e-01 9.257983829475707e-01 1.47321e-10 3.98027e-10 2 -8.183288171170214e-01 -8.183288170819555e-01 3.50660e-11 1.54491e-11 3 -6.737674698039300e-01 -6.737674697945112e-01 9.41880e-12 1.05275e-09 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.583239491810854e+00 -1.583239491755197e+00 5.56577e-11 2.89332e-10 2 2.274421479146433e+00 2.274421479140795e+00 5.63771e-12 1.01120e-09 3 1.917920045632366e-01 1.917920046309947e-01 6.77581e-11 2.26974e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -1.289959052554533e+00 -1.289959052574065e+00 1.95322e-11 1.86261e-10 2 -1.203357964687324e+00 -1.203357964728062e+00 4.07385e-11 1.93205e-10 3 -2.696350999059636e-01 -2.696350998552914e-01 5.06722e-11 1.81611e-09 * ----------------------------------------------------------------------------------------------------- 31 Pd 1 -4.890078055762294e-01 -4.890078055958223e-01 1.95929e-11 4.07098e-10 2 3.345365007439146e-01 3.345365007082393e-01 3.56752e-11 4.09797e-10 3 -1.410090249989853e-01 -1.410090250084220e-01 9.43670e-12 2.33979e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 3.276744254604498e-01 3.276744254191326e-01 4.13172e-11 2.72652e-10 2 -1.385956199511009e+00 -1.385956199493826e+00 1.71831e-11 4.43125e-10 3 -6.157224908990765e-01 -6.157224909248475e-01 2.57711e-11 2.13498e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 16, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.11173e-09 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ag H Pd | a0 = 3.64134968969 | (Configuration in file "config-AgHPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.614926204575524e-01 -1.086311631274218e-01 5.28615e-02 9.64385e-09 2 1.451647624923789e-01 1.294030924422323e-01 1.57617e-02 4.98496e-09 3 3.537344971304899e-01 2.931110147279677e-01 6.06235e-02 8.92376e-09 ----------------------------------------------------------------------------------------------------- 2 H 1 6.192381705145791e-01 6.281719373486021e-01 8.93377e-03 1.08732e-09 2 3.015699240110160e-01 3.131877690488312e-01 1.16178e-02 1.05747e-09 3 2.326633453654760e-01 2.022027797227178e-01 3.04606e-02 5.70833e-09 ----------------------------------------------------------------------------------------------------- 3 Ag 1 -2.450585704008376e+00 -2.703639569693465e+00 2.53054e-01 7.86937e-09 2 -1.935657174171033e+00 -1.997186926614068e+00 6.15298e-02 2.41539e-10 3 8.761717148480772e-01 9.571619729151373e-01 8.09903e-02 4.19601e-09 ----------------------------------------------------------------------------------------------------- 4 Ag 1 3.162836804920781e-01 1.273937924545891e-01 1.88890e-01 9.29510e-10 2 1.437760927956386e+00 1.051277114728435e+00 3.86484e-01 3.26439e-10 3 -4.952461368022469e-01 -2.944888526636110e-01 2.00757e-01 2.51644e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 -4.040857893159558e-01 -2.418610497172999e-01 1.62225e-01 1.67102e-10 2 -2.358458229658193e+00 -2.216665173986325e+00 1.41793e-01 2.74900e-10 3 -4.048871632922446e+00 -4.080143826455875e+00 3.12722e-02 3.59692e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 6.692472215918472e-01 4.498982079201155e-01 2.19349e-01 1.65337e-10 2 -1.821432160184755e-01 -3.364925791215236e-01 1.54349e-01 1.74892e-09 3 -1.103167044539208e+00 -5.665598731126423e-01 5.36607e-01 2.62461e-09 ----------------------------------------------------------------------------------------------------- 7 Ag 1 3.110812343174629e+00 3.205007069570747e+00 9.41947e-02 2.73364e-10 2 -1.328789889541973e+00 -1.267424906614462e+00 6.13650e-02 1.73965e-09 3 2.461307651257143e+00 2.172642992023377e+00 2.88665e-01 3.37998e-08 * ----------------------------------------------------------------------------------------------------- 8 Ag 1 -3.521567662251811e+00 -3.274010596029163e+00 2.47557e-01 2.34805e-10 2 2.256194133289532e+00 2.382929605114786e+00 1.26735e-01 6.53298e-10 3 1.801369211336950e+00 1.442852739033581e+00 3.58516e-01 3.72037e-09 ----------------------------------------------------------------------------------------------------- 9 H 1 -1.123603302368312e+00 -1.124284372282533e+00 6.81070e-04 4.71748e-10 2 9.229106986288997e-02 -2.045811885556771e-02 1.12749e-01 2.88101e-09 3 -6.392942928984875e-01 -8.247802073719939e-01 1.85486e-01 3.19679e-08 * ----------------------------------------------------------------------------------------------------- 10 H 1 4.387462353787280e-01 5.311403146543768e-01 9.23941e-02 6.23445e-09 2 -7.540004373004744e-02 -1.858666545384340e-02 5.68134e-02 2.85752e-09 3 1.773839317312619e-01 3.986300669846993e-02 1.37521e-01 2.39266e-09 ----------------------------------------------------------------------------------------------------- 11 H 1 1.764465244129257e+00 1.824932971297619e+00 6.04677e-02 9.11513e-10 2 -2.868414747023614e-01 -4.207574946486060e-01 1.33916e-01 4.51352e-10 3 1.948538374555982e+00 1.764694693855326e+00 1.83844e-01 5.82412e-09 ----------------------------------------------------------------------------------------------------- 12 Ag 1 6.962274756118513e-01 4.038137992206255e-01 2.92414e-01 1.24370e-09 2 -1.216250308195313e+00 -6.809785193173128e-01 5.35272e-01 4.41809e-09 3 -1.810429318197212e-01 -9.157785932111881e-02 8.94651e-02 9.22227e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -4.467257544292452e+00 -4.248972282646314e+00 2.18285e-01 5.74560e-10 2 -1.411908723740788e+00 -1.460477257258952e+00 4.85685e-02 1.69355e-07 * 3 -2.297270429848112e+00 -2.124818741897341e+00 1.72452e-01 1.40798e-09 ----------------------------------------------------------------------------------------------------- 14 Ag 1 4.503763087313532e+00 4.519104155621776e+00 1.53411e-02 4.62494e-10 2 1.922600999284376e+00 1.937386517517542e+00 1.47855e-02 4.25120e-10 3 -3.587809844947728e+00 -3.593786856858615e+00 5.97701e-03 3.29773e-09 ----------------------------------------------------------------------------------------------------- 15 Ag 1 4.709541412802634e+00 4.726014923679097e+00 1.64735e-02 5.41699e-10 2 1.458397415183837e+00 1.408396905014860e+00 5.00005e-02 4.89230e-10 3 2.842168785086402e+00 2.640068350822532e+00 2.02100e-01 3.33993e-09 ----------------------------------------------------------------------------------------------------- 16 Ag 1 -4.421790707940384e+00 -4.250971066673292e+00 1.70820e-01 3.12355e-10 2 1.332385066969090e+00 1.278205052958465e+00 5.41800e-02 2.36600e-09 3 3.974136923819166e+00 4.172294112307161e+00 1.98157e-01 4.21997e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 4.323291143634292e-01 5.384429967224786e-01 1.06114e-01 1.68102e-09 2 -5.662952646252015e-01 -3.696294734176116e-01 1.96666e-01 1.16776e-09 3 -1.504736678003503e-01 -8.034912791906780e-03 1.42439e-01 1.53981e-09 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.684084068698163e+00 -1.535190416384159e+00 1.48894e-01 2.75302e-11 2 2.004286149896120e+00 1.978862820946626e+00 2.54233e-02 5.26799e-09 3 -4.884802564256104e+00 -4.895789220473643e+00 1.09867e-02 5.22836e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -1.981458035612274e+00 -2.208688512045143e+00 2.27230e-01 1.30534e-08 * 2 -4.842973795730023e+00 -4.854768389318345e+00 1.17946e-02 7.24905e-09 3 3.024805843929000e+00 2.925405226336197e+00 9.94006e-02 1.03842e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -4.822308146732252e-01 -5.674332960279094e-01 8.52025e-02 2.12962e-09 2 1.465941319330307e+00 1.217711083390364e+00 2.48230e-01 2.57622e-09 3 2.098027869254731e-01 1.832657124455752e-01 2.65371e-02 2.20930e-09 ----------------------------------------------------------------------------------------------------- 21 H 1 -9.922641073598315e-01 -9.024934621587248e-01 8.97706e-02 2.62502e-10 2 8.840018801637765e-01 6.622392064736145e-01 2.21763e-01 1.20984e-09 3 6.362560239852556e-01 4.106689898781480e-01 2.25587e-01 6.02866e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -3.784993802802002e-01 -3.361088307805975e-01 4.23905e-02 2.47540e-09 2 6.505099169464582e-01 5.775753301465471e-01 7.29346e-02 1.91609e-09 3 3.162728486076172e-01 3.138514668377647e-01 2.42138e-03 1.60071e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -5.206250467321981e-01 -4.950734312308202e-01 2.55516e-02 2.58631e-10 2 4.438219148398808e-01 4.205802046973534e-01 2.32417e-02 9.41879e-11 3 -3.655495301396745e-01 -3.692659294128033e-01 3.71640e-03 6.50697e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 5.472539625890505e+00 5.359982687774663e+00 1.12557e-01 2.92257e-10 2 1.489803013722322e+00 1.755474701072709e+00 2.65672e-01 7.57570e-10 3 6.033746449858471e-01 1.003059203363863e+00 3.99685e-01 4.01389e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 7.948005005713604e-01 6.310702777035978e-01 1.63730e-01 3.46123e-10 2 1.248760961088077e-01 6.997791951696104e-02 5.48982e-02 4.23396e-11 3 2.966073869560678e-01 3.521826361477977e-01 5.55752e-02 2.43955e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -1.859211679195121e+00 -1.634520311560397e+00 2.24691e-01 5.24132e-10 2 1.352412276949001e+00 1.523527179516183e+00 1.71115e-01 2.12388e-09 3 -2.292795720523887e+00 -2.296877436027024e+00 4.08172e-03 1.55854e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -2.548861566714624e+00 -2.501398977851342e+00 4.74626e-02 1.76679e-09 2 -2.004734809265075e+00 -2.025688867497449e+00 2.09541e-02 9.95234e-10 3 2.213795920359013e+00 2.363371036626559e+00 1.49575e-01 4.15244e-07 * ----------------------------------------------------------------------------------------------------- 28 H 1 1.270724098010424e+00 1.026878654707793e+00 2.43845e-01 4.96464e-09 2 -6.745745214539718e-01 -6.073095630571133e-01 6.72650e-02 2.21185e-09 3 -7.690291561698165e-01 -6.584745950226822e-01 1.10555e-01 1.49405e-09 ----------------------------------------------------------------------------------------------------- 29 Pd 1 1.910095792139913e+00 1.920844158131571e+00 1.07484e-02 1.20643e-09 2 1.349878665083595e-01 1.118467106270804e-01 2.31412e-02 2.61508e-10 3 -1.113217560255034e+00 -1.148574858635324e+00 3.53573e-02 2.31829e-09 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -7.721874064243138e-01 -9.471009279781379e-01 1.74914e-01 4.36390e-09 2 -1.254245713393062e+00 -1.097256033652391e+00 1.56990e-01 9.15015e-11 3 8.307360138159854e-01 2.878275586541006e-01 5.42908e-01 1.91631e-09 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.164767302656781e+00 -9.276605906516333e-01 2.37107e-01 1.26547e-09 2 7.829664139210119e-01 4.031354349038118e-01 3.79831e-01 2.59540e-09 3 -1.094496639624225e+00 -9.159622780321736e-01 1.78534e-01 8.64897e-08 * ----------------------------------------------------------------------------------------------------- 32 Pd 1 2.225758736996805e+00 2.115342907152744e+00 1.10416e-01 2.85216e-10 2 -1.416979832100292e-01 1.519633184859782e-01 2.93661e-01 3.68471e-09 3 2.239412478518359e-01 3.446119430431569e-01 1.20671e-01 1.90935e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 9, direction = 2: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure. Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation.