!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 Supported species : 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 = H | a0 = 3.25797462463 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -3.150437669128002e-01 -3.150437668548861e-01 5.79141e-11 2.12041e-10 2 -5.364206109204874e-01 -5.364206109203767e-01 1.10689e-13 6.06715e-12 3 -9.056124259154141e-01 -9.056124259312029e-01 1.57888e-11 5.46277e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.232088744086137e+00 -1.232088744102075e+00 1.59379e-11 4.21874e-11 2 2.543258504620074e+00 2.543258504631782e+00 1.17080e-11 1.22036e-11 3 -5.651156166125875e-01 -5.651156165974858e-01 1.51017e-11 5.77105e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 3.369703787610867e-01 3.369703787541774e-01 6.90931e-12 1.05224e-10 2 -8.675030983507718e-01 -8.675030983941741e-01 4.34023e-11 6.85511e-10 3 1.221230568162682e+00 1.221230568180261e+00 1.75795e-11 1.07022e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 -1.443596207245771e-01 -1.443596207204883e-01 4.08884e-12 3.69047e-11 2 1.027460185509280e+00 1.027460185496902e+00 1.23779e-11 1.50859e-10 3 5.918144415745934e-01 5.918144415899862e-01 1.53928e-11 7.97059e-11 ----------------------------------------------------------------------------------------------------- 5 H 1 1.959661216256883e+00 1.959661216251945e+00 4.93849e-12 2.49869e-11 2 -1.862242821220451e+00 -1.862242821233544e+00 1.30924e-11 5.65723e-10 3 -2.590593255025179e-01 -2.590593254862692e-01 1.62487e-11 1.84664e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 3.780656854362813e-01 3.780656854259807e-01 1.03006e-11 6.43351e-11 2 5.519886956629707e-01 5.519886956574827e-01 5.48805e-12 1.69363e-10 3 -1.003144432527061e+00 -1.003144432544125e+00 1.70643e-11 4.83075e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 3.807918636823687e-01 3.807918637298758e-01 4.75072e-11 3.97500e-10 2 -3.210076266325640e+00 -3.210076266318393e+00 7.24665e-12 2.39386e-11 3 -2.669614044353130e+00 -2.669614044369323e+00 1.61924e-11 2.47780e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 -2.089201776399189e+00 -2.089201776464824e+00 6.56346e-11 2.83491e-10 2 -1.114770607538355e+00 -1.114770607536228e+00 2.12719e-12 1.37756e-10 3 1.407412583504569e+00 1.407412583512886e+00 8.31690e-12 8.25926e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 -1.370523579030943e-01 -1.370523578756397e-01 2.74546e-11 6.48492e-11 2 -1.058624692863692e+00 -1.058624692869274e+00 5.58176e-12 1.34330e-11 3 -6.610493339464192e-01 -6.610493339421852e-01 4.23395e-12 9.06422e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.164014949709443e-01 -1.164014949783879e-01 7.44362e-12 4.50225e-11 2 8.600474767388206e-01 8.600474767229518e-01 1.58689e-11 3.84648e-11 3 -1.892315865478531e+00 -1.892315865471372e+00 7.15916e-12 5.10090e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 3.427784685777661e-01 3.427784685014448e-01 7.63213e-11 1.58524e-10 2 -1.784084995086077e+00 -1.784084995145690e+00 5.96128e-11 9.07916e-10 * 3 -3.495449873126112e-02 -3.495449872477675e-02 6.48437e-12 7.42313e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 -9.322471978741316e-01 -9.322471978752915e-01 1.15996e-12 5.05598e-11 2 1.574716303596466e+00 1.574716303604429e+00 7.96274e-12 1.72178e-11 3 7.082249442858491e-01 7.082249442870627e-01 1.21358e-12 5.81811e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 -1.468208465991850e+00 -1.468208465983781e+00 8.06888e-12 1.15115e-10 2 -1.209192452220133e+00 -1.209192452219422e+00 7.10987e-13 2.84125e-10 3 -4.101079406886426e+00 -4.101079406880141e+00 6.28475e-12 1.79106e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 2.038501067257214e-01 2.038501067160458e-01 9.67562e-12 1.69625e-09 * 2 5.709307512500891e-01 5.709307512549443e-01 4.85523e-12 2.78569e-11 3 -1.339057611154370e-01 -1.339057611149827e-01 4.54276e-13 1.96617e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 3.576102897225141e+00 3.576102897228234e+00 3.09353e-12 2.61569e-11 2 -8.282087016129740e-01 -8.282087015938753e-01 1.90987e-11 3.85975e-11 3 1.404277916512144e+00 1.404277916502851e+00 9.29368e-12 9.38758e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 5.129804828293824e-01 5.129804828216219e-01 7.76046e-12 1.08673e-10 2 2.677231518077718e+00 2.677231518055506e+00 2.22111e-11 3.06950e-11 3 1.396831353681241e+00 1.396831353660105e+00 2.11355e-11 7.77041e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 -7.151715569409893e-01 -7.151715570304285e-01 8.94391e-11 1.19971e-09 * 2 -8.294032454620340e-01 -8.294032454441543e-01 1.78797e-11 4.86924e-10 3 -1.334269567746104e+00 -1.334269567756758e+00 1.06546e-11 1.39526e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 7.232026391386671e-01 7.232026391367605e-01 1.90659e-12 1.11790e-10 2 1.540192633540059e+00 1.540192633546648e+00 6.58829e-12 5.09561e-11 3 7.529694723207808e-02 7.529694722252034e-02 9.55774e-12 3.09260e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 7.129527611742641e-01 7.129527611730826e-01 1.18150e-12 1.82441e-10 2 -6.187362463047498e-01 -6.187362463036781e-01 1.07170e-12 1.97758e-11 3 3.625520035943686e-01 3.625520035343652e-01 6.00034e-11 8.35808e-09 * ----------------------------------------------------------------------------------------------------- 20 H 1 1.563272585261387e-02 1.563272585773056e-02 5.11669e-12 2.10732e-10 2 1.501729211844560e+00 1.501729211842152e+00 2.40830e-12 4.77813e-11 3 6.921551345533432e-01 6.921551345308397e-01 2.25036e-11 6.48021e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 -2.205580898212320e+00 -2.205580898218745e+00 6.42508e-12 7.01132e-11 2 -5.285912058286387e-01 -5.285912058315541e-01 2.91533e-12 4.20415e-11 3 5.730404876610487e-02 5.730404877495899e-02 8.85412e-12 1.39298e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 1.054300076580427e+00 1.054300076549880e+00 3.05462e-11 8.48943e-11 2 3.498740859565685e+00 3.498740859553127e+00 1.25575e-11 8.62315e-11 3 1.979507395061376e+00 1.979507395077465e+00 1.60887e-11 3.35878e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 3.532930445436496e-01 3.532930445393829e-01 4.26675e-12 4.44945e-11 2 -3.532677625280559e-02 -3.532677625166430e-02 1.14128e-12 8.87451e-11 3 8.716784151554589e-01 8.716784151537401e-01 1.71874e-12 6.46118e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 1.857244676016084e-01 1.857244676129244e-01 1.13160e-11 3.50874e-11 2 7.209495190035119e-01 7.209495190151317e-01 1.16198e-11 1.15846e-10 3 -7.492102606766268e-02 -7.492102602774874e-02 3.99139e-11 2.88585e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -1.053930238083431e+00 -1.053930238097918e+00 1.44862e-11 3.34430e-10 2 -1.238915281001257e+00 -1.238915280990299e+00 1.09581e-11 1.57631e-10 3 1.350458811010732e+00 1.350458810955378e+00 5.53542e-11 1.52851e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -5.688635433814926e-01 -5.688635433711555e-01 1.03371e-11 5.59568e-11 2 1.330124756438024e+00 1.330124756928030e+00 4.90006e-10 8.52009e-10 * 3 -1.245549910323555e+00 -1.245549910275442e+00 4.81126e-11 2.68881e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 1.551384748420052e+00 1.551384748425596e+00 5.54379e-12 2.01845e-10 2 -3.927782995403211e+00 -3.927782995440075e+00 3.68643e-11 4.93201e-10 3 5.244800800891525e-01 5.244800800854944e-01 3.65807e-12 1.55636e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 -2.417318264063904e+00 -2.417318264055893e+00 8.01137e-12 4.08868e-11 2 2.127829486342975e+00 2.127829486340333e+00 2.64189e-12 2.35603e-11 3 -3.731665280076793e-02 -3.731665281740852e-02 1.66406e-11 5.63191e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.386669674965795e+00 -1.386669674964473e+00 1.32250e-12 1.33042e-10 2 -2.184407354071693e+00 -2.184407354056456e+00 1.52371e-11 2.65540e-10 3 3.659930409986953e-01 3.659930409991828e-01 4.87499e-13 1.65840e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 6.640362665463158e-01 6.640362665512675e-01 4.95171e-12 1.05272e-09 * 2 1.469359766097306e+00 1.469359766101151e+00 3.84426e-12 1.56817e-11 3 2.178912033427482e-01 2.178912033467953e-01 4.04718e-12 2.36093e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 1.094480335701418e+00 1.094480335687781e+00 1.36375e-11 2.37150e-11 2 -1.326676629094309e+00 -1.326676629120951e+00 2.66427e-11 3.24492e-10 3 7.653543889262177e-01 7.653543888955939e-01 3.06237e-11 4.46582e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 7.359294354570114e-01 7.359294355052961e-01 4.82847e-11 9.52095e-11 2 1.166404311269741e+00 1.166404311229569e+00 4.01721e-11 8.64541e-10 * 3 9.254445915555208e-01 9.254445915417739e-01 1.37469e-11 6.68677e-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 = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 5.32747e-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 = Pd | a0 = 3.88485889435 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 8.684879337733936e-01 8.684879337819426e-01 8.54894e-12 8.10380e-11 2 6.544852753153271e-01 6.544852753126519e-01 2.67519e-12 2.13058e-10 3 5.888580783651914e-01 5.888580783665907e-01 1.39921e-12 7.73692e-11 ----------------------------------------------------------------------------------------------------- 2 Pd 1 6.038581282767952e-01 6.038581282860863e-01 9.29112e-12 3.80772e-10 2 -1.772304599555575e-01 -1.772304600045082e-01 4.89507e-11 1.90507e-10 3 7.823956017022133e-01 7.823956017058992e-01 3.68583e-12 3.62755e-10 ----------------------------------------------------------------------------------------------------- 3 Pd 1 4.000084170340247e-01 4.000084171126088e-01 7.85841e-11 2.26143e-10 2 1.109500094085115e+00 1.109500094097258e+00 1.21432e-11 2.76856e-11 3 2.544552379951602e-01 2.544552379946391e-01 5.21139e-13 2.18371e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 1.015813604540395e+00 1.015813604534458e+00 5.93769e-12 2.14380e-10 2 6.421382795321460e-01 6.421382795275072e-01 4.63873e-12 3.17385e-10 3 7.473921097993088e-01 7.473921098342275e-01 3.49187e-11 5.95474e-11 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -8.598394225982980e-01 -8.598394225879504e-01 1.03476e-11 2.43062e-10 2 1.395111176321896e+00 1.395111176333456e+00 1.15603e-11 6.17554e-10 3 8.183468652105423e-01 8.183468652060830e-01 4.45932e-12 1.71080e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -1.189424002776451e+00 -1.189424002777609e+00 1.15818e-12 3.30014e-10 2 4.681821044424952e-01 4.681821044654530e-01 2.29578e-11 1.18537e-10 3 1.376046931039148e+00 1.376046931039762e+00 6.14175e-13 2.42946e-11 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -9.451119591167441e-01 -9.451119591660511e-01 4.93070e-11 3.49859e-10 2 1.384151731407006e+00 1.384151731408459e+00 1.45328e-12 3.95314e-10 3 8.140546992591986e-01 8.140546992538915e-01 5.30709e-12 6.70284e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 8.494678612882441e-01 8.494678612780706e-01 1.01735e-11 6.85652e-10 2 -1.014432165555959e+00 -1.014432165608248e+00 5.22888e-11 6.85902e-10 3 -2.711502106655478e-01 -2.711502106654305e-01 1.17295e-13 9.86636e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 1.183589359492146e+00 1.183589359504550e+00 1.24034e-11 1.82923e-10 2 -2.713870153850493e-01 -2.713870153866452e-01 1.59595e-12 2.25902e-10 3 1.280834802566679e+00 1.280834802559067e+00 7.61213e-12 1.46483e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 1.017055466214539e-01 1.017055469132303e-01 2.91776e-10 1.39414e-09 * 2 -9.162779837448256e-01 -9.162779837679285e-01 2.31029e-11 1.11180e-10 3 9.190138331317874e-01 9.190138329576043e-01 1.74183e-10 1.33830e-10 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -8.452816665599412e-01 -8.452816665523752e-01 7.56595e-12 3.67617e-10 2 7.873614878267048e-01 7.873614879451611e-01 1.18456e-10 5.83017e-10 3 1.097642356416239e+00 1.097642356394887e+00 2.13518e-11 1.33878e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 1.266485929475886e+00 1.266485929470119e+00 5.76739e-12 2.96798e-11 2 -1.401579195050547e+00 -1.401579195030420e+00 2.01266e-11 7.12628e-11 3 4.192521471223367e-01 4.192521471573707e-01 3.50340e-11 8.29392e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -1.612452520136642e-04 -1.612452490158061e-04 2.99786e-12 1.11300e-10 2 -3.635231957599364e-01 -3.635231957607748e-01 8.38385e-13 1.87377e-10 3 1.030137572808427e+00 1.030137572943989e+00 1.35562e-10 8.92251e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -8.601161715828737e-01 -8.601161715728690e-01 1.00047e-11 3.70160e-10 2 -6.403626746858155e-01 -6.403626747029583e-01 1.71427e-11 1.68879e-10 3 5.276292247692247e-01 5.276292247862087e-01 1.69840e-11 1.64463e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 -8.826743344501672e-01 -8.826743345049539e-01 5.47867e-11 3.00984e-10 2 -1.099331293426986e+00 -1.099331293475828e+00 4.88420e-11 2.73244e-10 3 4.308844586355587e-01 4.308844586497342e-01 1.41755e-11 1.04742e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -8.786442486276008e-01 -8.786442486194668e-01 8.13405e-12 1.55857e-10 2 -6.039227347402939e-01 -6.039227347512186e-01 1.09247e-11 1.88292e-10 3 3.714259091265802e-01 3.714259091706094e-01 4.40291e-11 1.27662e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 2.269164925703538e-01 2.269164925869428e-01 1.65890e-11 3.25325e-10 2 -2.980569595844851e-01 -2.980569595989313e-01 1.44462e-11 6.32548e-11 3 -1.056537636799563e+00 -1.056537636821895e+00 2.23324e-11 3.47061e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 1.683222626598971e+00 1.683222626462784e+00 1.36187e-10 2.52589e-09 * 2 1.611060960572988e+00 1.611060960543156e+00 2.98317e-11 5.94718e-11 3 -1.108685829859283e+00 -1.108685829821856e+00 3.74267e-11 1.36400e-09 * ----------------------------------------------------------------------------------------------------- 19 Pd 1 2.445480088094484e-01 2.445480088179562e-01 8.50789e-12 1.24150e-10 2 8.989312725038889e-01 8.989312725035266e-01 3.62377e-13 2.98829e-11 3 -4.393765074806817e-01 -4.393765074773678e-01 3.31390e-12 5.05275e-11 ----------------------------------------------------------------------------------------------------- 20 Pd 1 2.740275468269956e-01 2.740275468044412e-01 2.25543e-11 4.79257e-10 2 1.166581811737343e+00 1.166581811729659e+00 7.68408e-12 3.42174e-10 3 2.792608219254692e-01 2.792608219169196e-01 8.54961e-12 2.22906e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 1.972656407315083e-01 1.972656407329141e-01 1.40588e-12 9.24237e-11 2 1.320731565620465e+00 1.320731565661591e+00 4.11260e-11 1.21215e-10 3 -7.820211084521050e-01 -7.820211084084668e-01 4.36382e-11 7.65243e-11 ----------------------------------------------------------------------------------------------------- 22 Pd 1 -9.521750649423124e-01 -9.521750649539562e-01 1.16438e-11 4.37581e-11 2 3.242896631672491e-01 3.242896631617931e-01 5.45591e-12 4.67872e-10 3 -8.330173718727291e-01 -8.330173718673846e-01 5.34450e-12 3.66417e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -9.979546458972465e-01 -9.979546458828985e-01 1.43480e-11 1.29843e-10 2 6.391045525510880e-01 6.391045525486457e-01 2.44227e-12 1.46031e-10 3 -6.866793909801420e-01 -6.866793909806244e-01 4.82392e-13 4.36315e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -7.058573721737026e-01 -7.058573721890693e-01 1.53667e-11 1.44495e-10 2 3.311214085912597e-01 3.311214085861909e-01 5.06883e-12 1.11207e-10 3 -1.288449873677100e+00 -1.288449873715530e+00 3.84301e-11 2.08285e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 1.466962481438070e+00 1.466962481434563e+00 3.50719e-12 9.14734e-10 2 -5.508577410309956e-01 -5.508577410308170e-01 1.78635e-13 3.21817e-10 3 -5.650420164015386e-01 -5.650420164285700e-01 2.70314e-11 1.22392e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 3.874538839657702e-01 3.874538839986776e-01 3.29073e-11 2.47564e-10 2 -1.627243163211429e+00 -1.627243163287671e+00 7.62417e-11 3.24267e-10 3 -5.309037641203339e-01 -5.309037641098315e-01 1.05024e-11 6.76997e-11 ----------------------------------------------------------------------------------------------------- 27 Pd 1 5.882792385873078e-01 5.882792385345049e-01 5.28029e-11 3.96590e-10 2 -5.928094702593003e-01 -5.928094702404645e-01 1.88358e-11 6.33519e-11 3 -1.376254101325992e+00 -1.376254101284965e+00 4.10270e-11 1.60535e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 9.097696147917476e-01 9.097696147639132e-01 2.78344e-11 2.94184e-10 2 -5.581436397257467e-01 -5.581436397262930e-01 5.46341e-13 2.62922e-11 3 -7.753229864552316e-01 -7.753229864407548e-01 1.44768e-11 3.44188e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -4.007938234132350e-01 -4.007938233982225e-01 1.50125e-11 7.16930e-11 2 -6.140991833958309e-02 -6.140991831631240e-02 2.32707e-11 8.41836e-10 3 5.667446593840624e-01 5.667446593475878e-01 3.64746e-11 2.70915e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -1.213797888246222e+00 -1.213797887794271e+00 4.51951e-10 8.30886e-10 2 -1.161757128043724e+00 -1.161757128007479e+00 3.62455e-11 3.60320e-10 3 1.410980765376973e-02 1.410980762889802e-02 2.48717e-11 6.46510e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -1.323219391710786e+00 -1.323219391712790e+00 2.00329e-12 6.86602e-10 2 -2.090662602317545e-01 -2.090662601791468e-01 5.26078e-11 3.99491e-10 3 -1.202959301592151e+00 -1.202959301564904e+00 2.72473e-11 2.46638e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -2.128110774749178e-01 -2.128110774542235e-01 2.06943e-11 7.38627e-11 2 -1.185360384942980e+00 -1.185360385007382e+00 6.44020e-11 6.16948e-10 3 -1.402085017228499e+00 -1.402085017198427e+00 3.00726e-11 1.07572e-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 = 13, direction = 1: |F_model - F_numer| error = ----------------------- = 1.85919e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = H Pd | a0 = 3.18290338947 | (Configuration in file "config-HPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 1.965724244631111e+00 1.965724244708205e+00 7.70946e-11 7.83217e-10 2 1.292903085145063e-01 1.292903086308803e-01 1.16374e-10 1.33558e-10 3 1.307900826279304e-01 1.307900822823304e-01 3.45600e-10 1.80120e-09 * ----------------------------------------------------------------------------------------------------- 2 H 1 -9.571614576793938e-01 -9.571614576843065e-01 4.91274e-12 4.49005e-10 2 1.194858581451255e-01 1.194858581629301e-01 1.78046e-11 5.74857e-11 3 -1.351900939794935e+00 -1.351900939785027e+00 9.90785e-12 1.82460e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -5.336597784771190e-01 -5.336597784884245e-01 1.13055e-11 2.48199e-10 2 -1.591218289265053e+00 -1.591218289388187e+00 1.23134e-10 4.79715e-10 3 5.055753853395427e-01 5.055753853602246e-01 2.06819e-11 9.46889e-11 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -7.714409323694371e-01 -7.714409324003906e-01 3.09535e-11 1.79423e-10 2 -6.748190537302949e-01 -6.748190537294184e-01 8.76521e-13 1.82685e-10 3 -9.882775684789049e-01 -9.882775685101944e-01 3.12895e-11 9.45374e-11 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -9.982462382481714e-01 -9.982462382434231e-01 4.74831e-12 8.12598e-11 2 2.054121441103544e+00 2.054121441114317e+00 1.07736e-11 6.28422e-11 3 1.508750179775416e+00 1.508750179784409e+00 8.99258e-12 1.48601e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -7.091821696374813e-01 -7.091821696247990e-01 1.26823e-11 1.80325e-10 2 -6.908854679787019e-01 -6.908854679913641e-01 1.26622e-11 3.91832e-11 3 3.006330696798010e-01 3.006330696578117e-01 2.19893e-11 2.40747e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -5.162751161275640e-01 -5.162751161754274e-01 4.78634e-11 4.48908e-10 2 2.282380315501865e+00 2.282380315508342e+00 6.47660e-12 1.51214e-10 3 1.140069712170352e-01 1.140069712354961e-01 1.84609e-11 5.00320e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 1.508488520829363e-01 1.508488520260607e-01 5.68757e-11 2.70133e-10 2 -1.899753831508451e+00 -1.899753831511377e+00 2.92566e-12 2.36831e-10 3 -1.122285211519970e+00 -1.122285211603934e+00 8.39644e-11 5.25493e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 8.884442074177110e-01 8.884442074420211e-01 2.43101e-11 2.88851e-10 2 -3.575016218122430e-01 -3.575016217732321e-01 3.90109e-11 1.06480e-10 3 5.287822038970797e-02 5.287822039454615e-02 4.83818e-12 1.53922e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -3.016995364363614e+00 -3.016995364328481e+00 3.51323e-11 2.37970e-11 2 7.678942392857202e-01 7.678942392999220e-01 1.42018e-11 2.12155e-09 * 3 -5.669480018257830e-02 -5.669480020992114e-02 2.73428e-11 6.20401e-10 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -1.780007261747964e+00 -1.780007261679469e+00 6.84950e-11 2.93376e-11 2 -2.315344607541795e+00 -2.315344607526086e+00 1.57097e-11 2.19580e-11 3 3.325127891855047e+00 3.325127891863594e+00 8.54694e-12 7.12768e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 2.729371026122354e-01 2.729371025864488e-01 2.57865e-11 5.99031e-11 2 3.730089091695263e-02 3.730089096312617e-02 4.61735e-11 3.99624e-11 3 -5.399614909374227e-01 -5.399614909686761e-01 3.12533e-11 1.04484e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 2.447099589934807e+00 2.447099589948372e+00 1.35643e-11 5.80638e-11 2 -5.452304531907369e+00 -5.452304531938966e+00 3.15978e-11 5.32614e-11 3 -5.471856688625289e+00 -5.471856688643000e+00 1.77112e-11 1.28276e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 1.852204136152339e+00 1.852204136165262e+00 1.29230e-11 3.53115e-10 2 -8.360575884202713e-01 -8.360575884288823e-01 8.61100e-12 1.45937e-10 3 -5.650842310511296e-01 -5.650842310226369e-01 2.84927e-11 5.34689e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 1.201294825148586e+00 1.201294825107819e+00 4.07676e-11 3.58315e-10 2 2.255779607615459e+00 2.255779607633630e+00 1.81708e-11 1.12113e-10 3 -1.076288497067777e+00 -1.076288497037552e+00 3.02245e-11 7.74336e-11 ----------------------------------------------------------------------------------------------------- 16 Pd 1 2.422706305884885e+00 2.422706305851013e+00 3.38720e-11 1.78375e-10 2 4.107273847369628e+00 4.107273847495191e+00 1.25563e-10 3.04397e-10 3 5.569286214432490e+00 5.569286214431004e+00 1.48592e-12 1.30600e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.202508605064617e+00 1.202508605056192e+00 8.42482e-12 1.79250e-11 2 5.934567234161786e-01 5.934567234435447e-01 2.73661e-11 4.29657e-10 3 8.827502506804532e-01 8.827502506877808e-01 7.32758e-12 6.96504e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 -1.478931161729577e+00 -1.478931161689885e+00 3.96925e-11 8.76685e-10 2 -1.201706452394606e+00 -1.201706452447601e+00 5.29952e-11 1.94606e-09 * 3 1.390760104436911e+00 1.390760104441569e+00 4.65827e-12 1.60313e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -2.506956396964608e-01 -2.506956396981102e-01 1.64935e-12 2.31564e-10 2 1.724335775664038e+00 1.724335775671548e+00 7.51088e-12 1.12143e-10 3 -9.253597447315804e-01 -9.253597446682486e-01 6.33319e-11 6.19650e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 1.015257701519333e+00 1.015257701504001e+00 1.53317e-11 4.72758e-10 2 -8.310841396612753e-01 -8.310841396513007e-01 9.97458e-12 7.89306e-11 3 -9.026718076452123e-01 -9.026718076415637e-01 3.64853e-12 1.41479e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -1.964255567702943e+00 -1.964255567737680e+00 3.47373e-11 3.24280e-10 2 7.676332200335991e-01 7.676332200431807e-01 9.58156e-12 1.21104e-10 3 -1.601086048048612e+00 -1.601086048092792e+00 4.41800e-11 7.97404e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -5.115004476510869e-01 -5.115004476828503e-01 3.17634e-11 1.75965e-10 2 -1.768974357779389e+00 -1.768974357768613e+00 1.07769e-11 4.25260e-11 3 5.092109241308767e-01 5.092109241327529e-01 1.87628e-12 8.65422e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 1.290860660606523e+00 1.290860660620053e+00 1.35307e-11 5.13187e-11 2 -8.575115531327191e-01 -8.575115531502422e-01 1.75231e-11 1.70436e-10 3 -7.958809193672964e-01 -7.958809193749461e-01 7.64966e-12 8.85873e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 1.763366752754282e-02 1.763366758349746e-02 5.59546e-11 1.82722e-10 2 2.222772443042135e+00 2.222772443020821e+00 2.13141e-11 1.46454e-10 3 -9.488560801995672e-01 -9.488560801929166e-01 6.65068e-12 8.25249e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -2.685650095905660e+00 -2.685650095901590e+00 4.07052e-12 4.93623e-09 * 2 1.919165153132887e+00 1.919165153094430e+00 3.84572e-11 2.20881e-10 3 3.307168208694934e-03 3.307168222195232e-03 1.35003e-11 1.07275e-09 ----------------------------------------------------------------------------------------------------- 26 H 1 1.093101182399768e+00 1.093101182406164e+00 6.39555e-12 5.27738e-11 2 -1.165456345398466e+00 -1.165456345387484e+00 1.09823e-11 5.02911e-10 3 4.265747643459567e-01 4.265747643158703e-01 3.00864e-11 6.16242e-11 ----------------------------------------------------------------------------------------------------- 27 Pd 1 1.735070401652503e+00 1.735070401670387e+00 1.78835e-11 4.24161e-11 2 7.010145934699235e-01 7.010145934057163e-01 6.42072e-11 4.76923e-10 3 9.509282632040552e-01 9.509282632904197e-01 8.63645e-11 2.49959e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 -3.491411914056605e-02 -3.491411905960539e-02 8.09607e-11 8.88596e-10 2 -1.056406672199531e+00 -1.056406672179536e+00 1.99949e-11 1.04232e-08 * 3 -8.993034137022764e-02 -8.993034137658681e-02 6.35918e-12 1.79675e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 -3.665008533502725e-01 -3.665008534904971e-01 1.40225e-10 3.02406e-10 2 2.169375920102123e+00 2.169375920052627e+00 4.94955e-11 8.44982e-10 3 9.264431595107545e-01 9.264431597794914e-01 2.68737e-10 9.86621e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 3.668620898738159e-01 3.668620901111491e-01 2.37333e-10 1.27336e-10 2 1.806326455921770e+00 1.806326455914635e+00 7.13496e-12 1.07539e-09 3 -2.642338763762106e+00 -2.642338763757813e+00 4.29345e-12 5.49010e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 4.865885784888878e-01 4.865885784496511e-01 3.92367e-11 6.45064e-10 2 -2.987995159326373e+00 -2.987995159317218e+00 9.15490e-12 6.44234e-09 * 3 1.825706094676784e+00 1.825706094673306e+00 3.47766e-12 1.10481e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.833725947170294e+00 -1.833725947176886e+00 6.59206e-12 2.04758e-10 2 2.941287882108246e-02 2.941287883619445e-02 1.51120e-11 1.72083e-10 3 6.557443882711526e-01 6.557443882730801e-01 1.92757e-12 1.59690e-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 = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 4.08213e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.85919e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.85919e-08 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.