!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_000 Supported species : Ni Pt 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 = Ni | a0 = 3.9173717498779297 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 5.353105871571957e-01 5.353105871629162e-01 5.72054e-12 5.68610e-09 * 2 -1.914936184023914e+00 -1.914936184026810e+00 2.89568e-12 9.45002e-11 3 -2.090951325447232e+00 -2.090951325472438e+00 2.52061e-11 9.82729e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.317809089047019e+00 -1.317809089045534e+00 1.48548e-12 4.87959e-11 2 1.372427312858504e+00 1.372427312845028e+00 1.34759e-11 6.97407e-11 3 7.859588412739473e-01 7.859588413702592e-01 9.63118e-11 7.61064e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.134601728933774e+00 1.134601728903988e+00 2.97853e-11 2.68252e-09 * 2 8.262152321369406e-01 8.262152321257717e-01 1.11688e-11 5.59170e-10 3 -4.711254445971094e-01 -4.711254445900204e-01 7.08900e-12 3.25870e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.147032210164489e+00 1.147032210164535e+00 4.61853e-14 1.47014e-09 2 3.102949987379018e+00 3.102949987361631e+00 1.73874e-11 2.02705e-10 3 2.572092399388177e+00 2.572092399376718e+00 1.14588e-11 1.62426e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 3.318991139346387e-01 3.318991139698620e-01 3.52233e-11 9.23984e-09 * 2 -6.265098237387662e-01 -6.265098237411354e-01 2.36922e-12 1.75499e-10 3 8.640333866010539e-01 8.640333865639394e-01 3.71145e-11 1.72367e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 4.512373288875958e-01 4.512373289048549e-01 1.72591e-11 2.53788e-10 2 1.346871844693832e+00 1.346871844695577e+00 1.74527e-12 5.95015e-10 3 7.466190311919214e-01 7.466190311894597e-01 2.46170e-12 3.29796e-09 * ----------------------------------------------------------------------------------------------------- 7 Ni 1 8.556811715156196e-01 8.556811715013690e-01 1.42506e-11 3.37143e-10 2 -4.122076164386740e+00 -4.122076164369259e+00 1.74802e-11 1.44299e-10 3 -4.857123406726621e+00 -4.857123406685615e+00 4.10054e-11 3.53614e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -3.967285769994592e+00 -3.967285769993098e+00 1.49392e-12 3.29549e-10 2 -2.540902587738673e+00 -2.540902587756009e+00 1.73355e-11 1.85149e-10 3 -1.264215974926818e+00 -1.264215974871793e+00 5.50251e-11 3.20774e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.255440008095583e-01 1.255440007965445e-01 1.30138e-11 5.88456e-10 2 -2.885891638726607e+00 -2.885891638604231e+00 1.22376e-10 5.17052e-10 3 -2.650514901773550e+00 -2.650514901761277e+00 1.22737e-11 3.16979e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.785758642517642e+00 -1.785758642510406e+00 7.23643e-12 9.76758e-10 2 8.859466429207560e-01 8.859466428841659e-01 3.65901e-11 1.01745e-09 3 -2.030377215266240e+00 -2.030377215268170e+00 1.93001e-12 4.52591e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -9.781935789048105e-01 -9.781935789078445e-01 3.03402e-12 1.24149e-08 * 2 -1.454534614741410e+00 -1.454534614725184e+00 1.62261e-11 9.37764e-10 3 3.942116543977476e+00 3.942116544055386e+00 7.79092e-11 4.08532e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.058529431989511e+00 1.058529432008039e+00 1.85283e-11 1.37485e-10 2 2.416362166288851e+00 2.416362166318253e+00 2.94023e-11 1.49716e-10 3 2.317325354258828e+00 2.317325354200216e+00 5.86122e-11 5.02680e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.880018090918199e+00 -1.880018090951478e+00 3.32789e-11 3.11295e-10 2 -2.860769816917114e+00 -2.860769816932576e+00 1.54623e-11 4.62025e-10 3 -5.225401142699089e+00 -5.225401142741428e+00 4.23395e-11 8.86544e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -6.972937703090384e-01 -6.972937703092004e-01 1.61982e-13 7.63302e-11 2 6.566231451940561e-01 6.566231452129278e-01 1.88717e-11 4.55220e-11 3 6.709951437868626e-01 6.709951437642995e-01 2.25632e-11 1.68057e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.886188461937039e+00 4.886188461965835e+00 2.87956e-11 1.11994e-10 2 -2.454645892222047e+00 -2.454645892232768e+00 1.07212e-11 1.06982e-10 3 1.150534758718712e+00 1.150534758756764e+00 3.80520e-11 1.86125e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 2.843953952413641e+00 2.843953952412018e+00 1.62315e-12 2.05668e-10 2 3.713280658635607e+00 3.713280658657612e+00 2.20051e-11 6.10783e-10 3 1.528453708824398e+00 1.528453708679189e+00 1.45209e-10 1.26138e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -3.691277442926677e-01 -3.691277442842178e-01 8.44991e-12 5.32030e-10 2 -2.798835307565161e-01 -2.798835307865610e-01 3.00449e-11 3.20232e-10 3 -1.295343933159840e-01 -1.295343933331108e-01 1.71269e-11 1.64254e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.627836019700227e+00 1.627836019662572e+00 3.76552e-11 3.84155e-10 2 1.441649695110693e+00 1.441649695158962e+00 4.82689e-11 2.49267e-10 3 -1.141915781221819e+00 -1.141915781222070e+00 2.51132e-13 7.73734e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 9.287359971550980e-01 9.287359971698462e-01 1.47482e-11 5.69600e-10 2 1.520255285569522e-01 1.520255285827815e-01 2.58292e-11 5.76982e-10 3 -2.624024566537770e-01 -2.624024566644081e-01 1.06311e-11 2.93316e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.782814933690730e-01 -1.782814933961113e-01 2.70383e-11 8.50732e-11 2 1.465983254439295e+00 1.465983254451283e+00 1.19871e-11 1.77726e-10 3 -1.955941701224825e-01 -1.955941701206605e-01 1.82207e-12 2.44326e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -3.172610953658607e+00 -3.172610953605778e+00 5.28289e-11 1.32307e-10 2 1.003863529879470e-01 1.003863529927371e-01 4.79007e-12 2.07101e-10 3 1.186168748090060e+00 1.186168748201233e+00 1.11174e-10 5.51953e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.316427183325758e+00 1.316427183351575e+00 2.58171e-11 8.00955e-11 2 5.121668299150096e+00 5.121668299125377e+00 2.47198e-11 2.25802e-10 3 4.604734205036563e+00 4.604734205061216e+00 2.46523e-11 1.25051e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -6.875063431512871e-02 -6.875063429647860e-02 1.86501e-11 9.14026e-10 2 9.223027388264701e-01 9.223027388481397e-01 2.16697e-11 2.51175e-10 3 -4.235532996594245e-01 -4.235532996418003e-01 1.76242e-11 1.60926e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -6.346486520613879e-01 -6.346486521550008e-01 9.36129e-11 1.11710e-09 2 -6.314415410429275e-01 -6.314415410296715e-01 1.32560e-11 6.82322e-11 3 -1.427519487754402e+00 -1.427519487779219e+00 2.48175e-11 2.42444e-09 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.026521085818210e+00 -1.026521085807011e+00 1.11990e-11 4.60812e-10 2 -2.192363759566055e+00 -2.192363759560040e+00 6.01563e-12 1.82862e-08 * 3 8.315274781550851e-01 8.315274781229968e-01 3.20883e-11 3.97827e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.994600124283494e+00 -1.994600124288702e+00 5.20828e-12 3.58227e-10 2 1.721626943300203e+00 1.721626943444102e+00 1.43899e-10 6.77596e-10 3 -1.752610345855189e+00 -1.752610345840156e+00 1.50324e-11 2.30868e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.890680735714823e+00 2.890680735845724e+00 1.30901e-10 4.25560e-10 2 -6.082548423824726e+00 -6.082548423743584e+00 8.11413e-11 3.18902e-10 3 6.517079363765604e-01 6.517079363464973e-01 3.00632e-11 7.03864e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.394687127409900e+00 -2.394687127435157e+00 2.52571e-11 1.85330e-09 2 2.986002233009247e+00 2.986002232976844e+00 3.24030e-11 2.67003e-10 3 -8.549595817598231e-01 -8.549595817102009e-01 4.96222e-11 1.86683e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.393797734520546e+00 -1.393797734577109e+00 5.65623e-11 7.97424e-10 2 -1.376095554883689e+00 -1.376095554291409e+00 5.92280e-10 2.36286e-09 * 3 1.680518344269914e+00 1.680518344331777e+00 6.18632e-11 2.30825e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -5.344155901188338e-01 -5.344155901131997e-01 5.63405e-12 4.98500e-09 * 2 8.135146813528975e-01 8.135146814235095e-01 7.06120e-11 1.22025e-10 3 6.553277397312401e-01 6.553277397356808e-01 4.44067e-12 3.87147e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.441435779353027e+00 1.441435779417402e+00 6.43756e-11 2.98837e-10 2 -8.772757024051712e-01 -8.772757024682692e-01 6.30981e-11 3.17474e-10 3 3.468548218411976e-01 3.468548219021508e-01 6.09532e-11 7.02602e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 8.187063785471558e-01 8.187063784995056e-01 4.76502e-11 9.88628e-10 2 1.254038518132988e+00 1.254038518231849e+00 9.88609e-11 3.90670e-11 3 2.428304862575628e-01 2.428304862684333e-01 1.08706e-11 4.37425e-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 = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 2.71272e-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 = Pt | a0 = 3.5213918685913086 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 -1.635457770182547e+00 -1.635457770205190e+00 2.26428e-11 2.88556e-10 2 7.389660301253934e-01 7.389660299926573e-01 1.32736e-10 1.57635e-10 3 -1.432534497823096e+00 -1.432534497827128e+00 4.03189e-12 1.55027e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -4.717933886801058e-01 -4.717933887625801e-01 8.24743e-11 4.34076e-10 2 -2.305869944209214e+00 -2.305869944206549e+00 2.66498e-12 4.87856e-10 3 -2.687562663508489e+00 -2.687562663498709e+00 9.78018e-12 3.30734e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 5.421718337233203e+00 5.421718337246136e+00 1.29328e-11 1.41076e-10 2 -2.875489109120920e+00 -2.875489109127691e+00 6.77103e-12 4.71405e-11 3 1.387636294221068e+00 1.387636294202475e+00 1.85931e-11 3.78182e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -3.558702050133840e+00 -3.558702050094245e+00 3.95945e-11 2.81521e-10 2 4.435248350277334e+00 4.435248350215975e+00 6.13589e-11 3.86808e-10 3 -3.810100888645831e+00 -3.810100888662946e+00 1.71156e-11 2.00171e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -8.754928718934371e-01 -8.754928718635140e-01 2.99231e-11 8.93787e-11 2 1.003994907303657e+00 1.003994907288311e+00 1.53459e-11 9.44103e-11 3 -2.134917574732083e-01 -2.134917574565794e-01 1.66288e-11 1.11886e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 2.183794288624212e-01 2.183794288847070e-01 2.22859e-11 7.34634e-11 2 3.169509347033246e-02 3.169509347256957e-02 2.23711e-12 3.17879e-10 3 -2.072517341511726e-01 -2.072517341390825e-01 1.20901e-11 1.23736e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 1.519960274534460e-01 1.519960274631929e-01 9.74698e-12 1.08854e-08 * 2 1.015518713665094e+00 1.015518713661345e+00 3.74900e-12 1.12624e-10 3 5.833112283182387e-01 5.833112283544781e-01 3.62395e-11 6.88964e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 2.455319650365462e+00 2.455319650264354e+00 1.01108e-10 2.34356e-10 2 -1.537273449753255e+00 -1.537273449622239e+00 1.31016e-10 6.83455e-10 3 3.022112770368110e+00 3.022112770361009e+00 7.10099e-12 6.98921e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -1.371206894028333e+00 -1.371206894025610e+00 2.72249e-12 1.88454e-11 2 1.521993599182351e+00 1.521993599201989e+00 1.96385e-11 1.06457e-10 3 7.767252574653073e-01 7.767252574129458e-01 5.23614e-11 2.69243e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -1.439754554258096e+00 -1.439754554274132e+00 1.60365e-11 2.99314e-10 2 1.167426530433937e+00 1.167426530444178e+00 1.02411e-11 9.58358e-09 * 3 3.182689960190041e-01 3.182689959742696e-01 4.47345e-11 2.13889e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 4.721270923021702e+00 4.721270923227508e+00 2.05806e-10 4.51707e-09 * 2 1.528468528562865e+00 1.528468528496517e+00 6.63480e-11 9.97599e-10 3 -5.808824869819698e+00 -5.808824869695338e+00 1.24360e-10 1.27098e-09 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -7.338658296812202e-01 -7.338658296874603e-01 6.24012e-12 2.04174e-10 2 7.059784730187578e-01 7.059784729841958e-01 3.45620e-11 2.90363e-10 3 -5.887633872094107e-01 -5.887633871727284e-01 3.66823e-11 1.21487e-09 ----------------------------------------------------------------------------------------------------- 13 Pt 1 2.736751947673184e+00 2.736751947753807e+00 8.06235e-11 2.23539e-10 2 5.096364949925111e-02 5.096364946999307e-02 2.92580e-11 4.73146e-10 3 -4.250920665462300e-02 -4.250920666669043e-02 1.20674e-11 3.83949e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.494194055201334e+00 -1.494194055201159e+00 1.75193e-13 1.96774e-11 2 -1.354532979293398e+00 -1.354532979292431e+00 9.67226e-13 5.43579e-11 3 1.175982232916581e+00 1.175982232917728e+00 1.14730e-12 1.11079e-09 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -4.189577794036049e-01 -4.189577793818576e-01 2.17473e-11 1.04604e-10 2 1.906461462982617e+00 1.906461463000225e+00 1.76084e-11 2.58316e-10 3 -1.405782817828305e+00 -1.405782817829005e+00 6.99441e-13 1.21226e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.367675295991324e+00 1.367675295986714e+00 4.60987e-12 1.51110e-11 2 -7.353605608438536e-01 -7.353605607326974e-01 1.11156e-10 2.49761e-10 3 -1.366087035840255e+00 -1.366087035856415e+00 1.61593e-11 7.33897e-08 * ----------------------------------------------------------------------------------------------------- 17 Pt 1 -4.447378225826433e-01 -4.447378225437862e-01 3.88570e-11 1.71244e-09 2 -3.102490560050746e+00 -3.102490560042910e+00 7.83551e-12 6.64917e-11 3 2.859180089019661e+00 2.859180088999822e+00 1.98388e-11 1.86371e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -6.247339666242705e+00 -6.247339666193367e+00 4.93374e-11 6.41577e-10 2 8.737717240310795e-01 8.737717241027271e-01 7.16476e-11 8.43007e-10 3 -8.004250863684039e+00 -8.004250863785952e+00 1.01913e-10 1.04970e-09 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -1.406550052011193e+00 -1.406550051943207e+00 6.79863e-11 3.47318e-10 2 -8.740123443672454e+00 -8.740123443623657e+00 4.87965e-11 2.13584e-07 * 3 2.627866834396277e+00 2.627866834427312e+00 3.10347e-11 3.21148e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -3.339626798377541e+00 -3.339626798442705e+00 6.51648e-11 2.69019e-10 2 1.639074568106146e+00 1.639074568088065e+00 1.80813e-11 1.48538e-10 3 1.361438612631117e+00 1.361438612626174e+00 4.94271e-12 1.04681e-09 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -1.364043279429330e+00 -1.364043279398585e+00 3.07454e-11 2.52888e-10 2 -8.574362405301592e-01 -8.574362405019051e-01 2.82541e-11 1.27780e-10 3 -1.960467608396528e+00 -1.960467608325572e+00 7.09559e-11 2.16686e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -1.331657061622821e-02 -1.331657068163723e-02 6.54090e-11 5.05793e-10 2 -4.113893242559379e+00 -4.113893242552750e+00 6.62848e-12 1.24697e-09 3 -3.784623406934692e+00 -3.784623406941717e+00 7.02505e-12 9.65425e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 2.180540770916004e+00 2.180540770801142e+00 1.14862e-10 1.16354e-10 2 -5.164870101533531e-01 -5.164870101622626e-01 8.90954e-12 1.01471e-10 3 2.295567396845019e+00 2.295567396742492e+00 1.02527e-10 1.93634e-09 ----------------------------------------------------------------------------------------------------- 24 Pt 1 9.320218553645576e+00 9.320218553665367e+00 1.97904e-11 1.11379e-10 2 1.780880893329325e+00 1.780880893334066e+00 4.74087e-12 6.98038e-10 3 7.018855265632932e+00 7.018855265654866e+00 2.19345e-11 3.24401e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -6.429179045920476e+00 -6.429179045663690e+00 2.56786e-10 8.31268e-10 2 9.571034195796707e-01 9.571034196046652e-01 2.49945e-11 3.35269e-10 3 4.566713204650512e+00 4.566713204555137e+00 9.53744e-11 9.08568e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -5.827081707249079e-01 -5.827081706879789e-01 3.69290e-11 1.28084e-09 2 2.613567612908108e-02 2.613567615557052e-02 2.64894e-11 6.96446e-10 3 1.104929333440628e+00 1.104929333373531e+00 6.70970e-11 4.90936e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 3.144470173336089e+00 3.144470173350764e+00 1.46749e-11 3.91395e-10 2 -3.318691129310761e+00 -3.318691129229940e+00 8.08211e-11 2.81130e-10 3 7.404131626326981e-01 7.404131625751734e-01 5.75247e-11 1.34683e-09 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -2.494612209338190e+00 -2.494612209326445e+00 1.17448e-11 6.07128e-11 2 3.627146207146493e+00 3.627146207259313e+00 1.12820e-10 1.71891e-08 * 3 -7.160213128750613e-01 -7.160213128701761e-01 4.88520e-12 9.14145e-11 ----------------------------------------------------------------------------------------------------- 29 Pt 1 3.726043938843137e+00 3.726043938787825e+00 5.53126e-11 1.71331e-10 2 4.511047692514884e+00 4.511047692487415e+00 2.74696e-11 2.33144e-10 3 -2.806861381517070e-01 -2.806861381940070e-01 4.22999e-11 3.23993e-09 * ----------------------------------------------------------------------------------------------------- 30 Pt 1 -3.369412092949338e-01 -3.369412091941653e-01 1.00769e-10 2.20161e-10 2 -8.875499134856570e-01 -8.875499134923395e-01 6.68243e-12 1.24919e-10 3 -5.717654149844904e-01 -5.717654149550949e-01 2.93955e-11 5.68744e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -2.928205841823123e-01 -2.928205841748505e-01 7.46181e-12 7.12878e-11 2 3.328487135840577e+00 3.328487135834978e+00 5.59908e-12 8.22529e-11 3 3.250385475644911e+00 3.250385475616352e+00 2.85589e-11 1.32264e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -4.930844451585747e-01 -4.930844451495374e-01 9.03733e-12 1.95333e-10 2 -5.051650722156971e-01 -5.051650722549729e-01 3.92758e-11 3.78984e-10 3 -2.086625502214577e-01 -2.086625502376405e-01 1.61828e-11 5.57183e-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 = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 4.91185e-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 = Ni Pt | a0 = 3.770158953166537 | (Configuration in file "config-NiPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.497256094899196e+00 1.497256094883050e+00 1.61462e-11 4.31532e-10 2 7.933671509678171e-01 7.933671508937379e-01 7.40792e-11 1.00730e-10 3 -7.864666814885597e-01 -7.864666815124368e-01 2.38771e-11 1.55971e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 7.499349002200519e-01 7.499349002122557e-01 7.79621e-12 3.23938e-10 2 -5.736504839998011e+00 -5.736504839944136e+00 5.38751e-11 3.32806e-10 3 -2.321140380619415e-01 -2.321140380617520e-01 1.89460e-13 1.12587e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -9.856249628065074e-01 -9.856249628062441e-01 2.63234e-13 1.84839e-10 2 7.340964607850763e-01 7.340964607774484e-01 7.62790e-12 1.58855e-10 3 -5.376044571998780e-01 -5.376044572457085e-01 4.58305e-11 7.64117e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -9.883754032302161e-02 -9.883754031516563e-02 7.85598e-12 1.70325e-09 * 2 7.642732672272915e-01 7.642732672616598e-01 3.43683e-11 2.70778e-11 3 1.164107039114900e+00 1.164107039128671e+00 1.37712e-11 3.94089e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 3.254900846638702e-01 3.254900846691994e-01 5.32924e-12 2.17129e-10 2 7.859463713184192e-01 7.859463713190511e-01 6.31939e-13 1.35342e-10 3 6.199195607130362e-01 6.199195607240500e-01 1.10137e-11 3.39459e-09 * ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.170343521636409e+00 -1.170343521636332e+00 7.72715e-14 3.61313e-09 * 2 1.541379874191960e-01 1.541379874222645e-01 3.06852e-12 3.52756e-10 3 9.554788064592742e-01 9.554788064809834e-01 2.17092e-11 7.14349e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -9.635365500946604e-01 -9.635365501817807e-01 8.71203e-11 2.40000e-10 2 1.171723116098875e+00 1.171723116102754e+00 3.87890e-12 9.21467e-11 3 5.604335862070351e-01 5.604335862064863e-01 5.48783e-13 1.17456e-09 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -2.131921973968315e-01 -2.131921973814919e-01 1.53396e-11 6.97466e-11 2 -1.901829814811024e+00 -1.901829814829633e+00 1.86096e-11 3.94738e-10 3 -1.632601187931607e+00 -1.632601187940492e+00 8.88467e-12 2.78470e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.307644585574415e+00 -2.307644585566411e+00 8.00426e-12 9.47815e-11 2 2.441251360859631e+00 2.441251360860913e+00 1.28164e-12 4.01608e-11 3 4.230582411990115e-01 4.230582412053906e-01 6.37912e-12 4.04438e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 1.227912455694277e-01 1.227912455818017e-01 1.23739e-11 1.41154e-10 2 -8.146018263189847e-01 -8.146018263361652e-01 1.71805e-11 5.00884e-10 3 6.272481929859495e-01 6.272481929827112e-01 3.23830e-12 1.07439e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -3.154992812286823e-01 -3.154992811716437e-01 5.70387e-11 4.18121e-10 2 7.741242066907666e-01 7.741242066645231e-01 2.62436e-11 3.37564e-09 * 3 -1.575044594407093e+00 -1.575044594425335e+00 1.82421e-11 1.52937e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -3.401032890655476e+00 -3.401032890655686e+00 2.10054e-13 9.79550e-11 2 -1.590104150217006e-01 -1.590104150262182e-01 4.51758e-12 2.32893e-11 3 -3.601884741574654e+00 -3.601884741593501e+00 1.88476e-11 4.12510e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.188764091506603e+00 1.188764091507689e+00 1.08624e-12 1.02195e-09 2 8.234757954855562e-01 8.234757954705649e-01 1.49912e-11 1.79181e-06 * 3 9.385691519377481e-01 9.385691519803189e-01 4.25707e-11 1.33701e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.063670360936269e+00 1.063670360927196e+00 9.07208e-12 4.19453e-11 2 3.520790280072834e+00 3.520790280077674e+00 4.83968e-12 1.56359e-10 3 -3.008049137598766e+00 -3.008049137577931e+00 2.08353e-11 3.59957e-09 * ----------------------------------------------------------------------------------------------------- 15 Ni 1 5.054705557717352e+00 5.054705557697029e+00 2.03224e-11 1.05880e-10 2 -4.370009355043447e+00 -4.370009355091245e+00 4.77982e-11 1.64448e-09 * 3 -3.704366089531467e+00 -3.704366089507209e+00 2.42579e-11 1.32821e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -2.274043717579977e+00 -2.274043717625573e+00 4.55960e-11 3.69931e-10 2 1.363360905081379e+00 1.363360905082853e+00 1.47415e-12 3.50399e-09 * 3 -1.799238780162068e+00 -1.799238780279738e+00 1.17671e-10 3.85235e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 3.458237927695267e-01 3.458237927855100e-01 1.59833e-11 5.92604e-11 2 -9.911854057337236e-01 -9.911854057417129e-01 7.98928e-12 2.99514e-10 3 -1.605235105960336e+00 -1.605235105968592e+00 8.25673e-12 2.64821e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -8.719429076998653e-01 -8.719429077167354e-01 1.68702e-11 8.15568e-11 2 -1.687252237885640e+00 -1.687252237887832e+00 2.19202e-12 3.32166e-10 3 1.470395175490989e+00 1.470395175538580e+00 4.75913e-11 1.44930e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 4.759138235044656e+00 4.759138235054775e+00 1.01190e-11 1.66536e-10 2 -3.717610944460819e+00 -3.717610944526021e+00 6.52021e-11 2.43344e-10 3 -3.274603498600385e-03 -3.274603496451172e-03 2.14921e-12 6.20111e-11 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -4.025601468125543e+00 -4.025601468154351e+00 2.88081e-11 9.09015e-11 2 5.881202892577359e+00 5.881202892613012e+00 3.56533e-11 1.43657e-08 * 3 1.494481024276756e+00 1.494481024277788e+00 1.03251e-12 2.41911e-09 * ----------------------------------------------------------------------------------------------------- 21 Pt 1 1.587182932643239e+00 1.587182932643506e+00 2.67120e-13 8.88563e-11 2 -1.303521257560667e-01 -1.303521257249800e-01 3.10868e-11 2.28083e-10 3 8.513429278207750e-01 8.513429278437020e-01 2.29270e-11 8.09047e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -4.130307767579274e-01 -4.130307768043129e-01 4.63855e-11 1.50246e-10 2 -9.642643702060401e-01 -9.642643702285878e-01 2.25477e-11 7.39894e-10 3 8.649277609110897e-01 8.649277609250655e-01 1.39758e-11 1.77956e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -5.867399680753259e-01 -5.867399680778935e-01 2.56761e-12 1.35173e-10 2 1.459071636981687e+00 1.459071636982844e+00 1.15707e-12 5.35163e-11 3 -1.501206419092444e+00 -1.501206419081462e+00 1.09814e-11 7.84126e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -1.244456422084937e+00 -1.244456422044447e+00 4.04896e-11 2.79940e-10 2 -1.675661779354682e+00 -1.675661779384365e+00 2.96836e-11 1.57049e-10 3 -2.415727303015610e-01 -2.415727303019561e-01 3.95101e-13 2.43223e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 6.564951118269059e-01 6.564951119037630e-01 7.68571e-11 9.33241e-10 2 9.337267591407667e-01 9.337267590929406e-01 4.78262e-11 3.72552e-11 3 -4.129196855277137e-01 -4.129196856273012e-01 9.95876e-11 6.88165e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 3.567334119301857e+00 3.567334119348076e+00 4.62195e-11 1.07440e-10 2 5.064590903908760e-01 5.064590903805515e-01 1.03245e-11 1.52803e-10 3 3.765272062425096e+00 3.765272062404697e+00 2.03988e-11 7.42006e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -8.740771101476611e-01 -8.740771101167970e-01 3.08641e-11 4.11971e-10 2 -1.182596109563745e+00 -1.182596109544163e+00 1.95821e-11 3.15636e-09 * 3 -4.533367643806214e-01 -4.533367643523611e-01 2.82603e-11 3.40245e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 7.629654570004278e-01 7.629654569821080e-01 1.83198e-11 2.70849e-11 2 -8.868046285336986e-01 -8.868046285287082e-01 4.99034e-12 1.85472e-10 3 -7.282214404999277e-01 -7.282214404414158e-01 5.85119e-11 4.15122e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -5.916251527397237e+00 -5.916251527385436e+00 1.18012e-11 2.86190e-10 2 -2.184025954434625e+00 -2.184025954463222e+00 2.85967e-11 2.19440e-10 3 4.843629633659296e+00 4.843629633493883e+00 1.65413e-10 1.61005e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 2.942516893055892e+00 2.942516893066168e+00 1.02762e-11 4.11502e-10 2 2.856194065810023e+00 2.856194065826279e+00 1.62563e-11 4.16514e-10 3 1.658169781570246e+00 1.658169781524580e+00 4.56661e-11 1.63783e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 1.424122662158920e+00 1.424122662182455e+00 2.35345e-11 2.16275e-10 2 2.495155771729382e-01 2.495155771612794e-01 1.16588e-11 2.02650e-10 3 -1.766661434968411e-01 -1.766661435278239e-01 3.09828e-11 1.71986e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -3.863361117297160e-01 -3.863361118036951e-01 7.39790e-11 8.22568e-11 2 1.188992883041715e+00 1.188992883045668e+00 3.95239e-12 8.10138e-09 * 3 1.762769655942879e+00 1.762769655945228e+00 2.34968e-12 5.49230e-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 discontinuities. Maximum error obtained for particle = 19, direction = 3: |F_model - F_numer| error = ----------------------- = 6.56328e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.91185e-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 4.91185e-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.