!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 Supported species : C Fe random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = C | a0 = 2.63528633118 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -1.378797643886138e+00 -1.378797643901951e+00 1.58129e-11 1.13718e-11 2 -1.168994121942698e+00 -1.168994121940504e+00 2.19358e-12 2.61291e-11 3 -1.236590640502276e+00 -1.236590640521722e+00 1.94460e-11 1.18545e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 2.842387084905549e-02 2.842387085970231e-02 1.06468e-11 6.06259e-09 * 2 1.790207074807725e+00 1.790207074802673e+00 5.05218e-12 7.44149e-11 3 -2.271224344523746e+00 -2.271224344511783e+00 1.19633e-11 1.16562e-09 * ----------------------------------------------------------------------------------------------------- 3 C 1 9.891563646287189e+00 9.891563646295326e+00 8.13749e-12 4.26112e-11 2 2.265904175961611e+00 2.265904175981087e+00 1.94755e-11 5.31242e-11 3 -8.489160815122565e+00 -8.489160815129205e+00 6.64002e-12 1.06848e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -3.499450364071393e+00 -3.499450364068286e+00 3.10774e-12 1.92240e-10 2 6.921843221539747e+00 6.921843221526233e+00 1.35136e-11 6.66125e-11 3 1.015625909997110e+00 1.015625909990528e+00 6.58162e-12 6.10469e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 -3.260814808110815e+00 -3.260814808126715e+00 1.59006e-11 1.12239e-10 2 7.763283076188661e-01 7.763283076201472e-01 1.28109e-12 3.87781e-11 3 7.512067728077454e+00 7.512067728063486e+00 1.39684e-11 2.94866e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.062136251478922e+00 -3.062136251492115e+00 1.31930e-11 8.20677e-12 2 -7.892918895443004e+00 -7.892918895434972e+00 8.03180e-12 4.23110e-11 3 8.644021163323831e+00 8.644021163336371e+00 1.25393e-11 7.06493e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -6.656142818883397e+00 -6.656142818873373e+00 1.00240e-11 1.45565e-10 2 -3.898564121908084e+00 -3.898564121914409e+00 6.32427e-12 3.88605e-11 3 -1.903898424855854e+01 -1.903898424858290e+01 2.43539e-11 6.55795e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 -3.514441899887333e+00 -3.514441899890596e+00 3.26317e-12 1.31600e-10 2 -6.111607869947246e+00 -6.111607869975543e+00 2.82965e-11 2.07366e-10 3 3.904100931969613e-01 3.904100932119852e-01 1.50239e-11 4.85360e-11 ----------------------------------------------------------------------------------------------------- 9 C 1 -1.547110474426685e+01 -1.547110474427836e+01 1.15143e-11 3.91722e-11 2 -1.156748859512325e+01 -1.156748859509744e+01 2.58105e-11 6.47820e-11 3 -2.795140301368251e+00 -2.795140301365965e+00 2.28617e-12 6.76019e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -3.432425028342854e+00 -3.432425028326302e+00 1.65525e-11 8.58140e-11 2 1.548736752125876e+01 1.548736752127486e+01 1.60938e-11 3.74811e-11 3 -1.116759602521959e+01 -1.116759602522283e+01 3.24007e-12 6.59544e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.196861491302858e+00 -3.196861491290955e+00 1.19034e-11 6.78386e-11 2 -1.559850674172294e+01 -1.559850674172755e+01 4.61142e-12 2.42828e-11 3 1.280138366983126e+01 1.280138366982966e+01 1.60227e-12 9.66764e-11 ----------------------------------------------------------------------------------------------------- 12 C 1 -5.561374268551160e+00 -5.561374268558424e+00 7.26441e-12 5.53690e-11 2 -8.758954602401288e-02 -8.758954604071456e-02 1.67017e-11 9.42862e-11 3 3.816798562554294e+00 3.816798562544087e+00 1.02069e-11 8.51510e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 3.542725303134627e+00 3.542725303138567e+00 3.94040e-12 7.13163e-11 2 -6.354426926846706e+00 -6.354426926851975e+00 5.26867e-12 1.20483e-10 3 -2.340181575916681e+01 -2.340181575916452e+01 2.28439e-12 5.05267e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 1.486132517295513e+00 1.486132517283521e+00 1.19922e-11 4.08045e-11 2 -1.917101005232383e-01 -1.917101005179177e-01 5.32055e-12 3.43964e-11 3 -1.424656823207141e+00 -1.424656823202946e+00 4.19420e-12 1.92379e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 2.672712446632931e+01 2.672712446632980e+01 4.93827e-13 8.92371e-11 2 -2.324557889274551e+00 -2.324557889294887e+00 2.03362e-11 3.80962e-11 3 2.218302056218038e+00 2.218302056220405e+00 2.36700e-12 6.28053e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 -7.253927920331107e+00 -7.253927920327239e+00 3.86802e-12 1.15167e-10 2 2.278556173245259e+01 2.278556173243262e+01 1.99663e-11 2.94378e-11 3 1.428274269914602e+01 1.428274269913638e+01 9.63496e-12 4.15898e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 -9.533160229166366e+00 -9.533160229163714e+00 2.65210e-12 4.89653e-11 2 -5.129628753008309e+00 -5.129628753009711e+00 1.40155e-12 2.59170e-11 3 -3.636655952039994e+00 -3.636655952023251e+00 1.67435e-11 1.04771e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 4.098437832170242e+00 4.098437832164534e+00 5.70743e-12 2.06102e-11 2 1.658807619047064e+01 1.658807619045799e+01 1.26512e-11 1.28413e-10 3 -6.966774526425729e+00 -6.966774526430718e+00 4.98890e-12 2.24505e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 1.411311537159287e+01 1.411311537158975e+01 3.12284e-12 1.42588e-11 2 -1.032379264427084e+01 -1.032379264426842e+01 2.42828e-12 2.75904e-11 3 7.454846388653611e+00 7.454846388655200e+00 1.58895e-12 4.71374e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 -9.677030860880713e+00 -9.677030860887021e+00 6.30784e-12 3.86127e-11 2 1.007009446803147e+01 1.007009446803314e+01 1.67688e-12 2.88797e-10 3 9.895354875634840e+00 9.895354875632142e+00 2.69829e-12 5.55147e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 2.596208130832475e+00 2.596208130854948e+00 2.24727e-11 1.23908e-10 2 -8.448393284412724e+00 -8.448393284424242e+00 1.15179e-11 5.61879e-11 3 5.515608293847222e+00 5.515608293852459e+00 5.23759e-12 1.85668e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 1.610404880528738e+01 1.610404880528838e+01 9.94760e-13 2.33740e-10 2 1.709659858824509e+00 1.709659858831526e+00 7.01705e-12 1.22644e-11 3 2.688315070222956e+01 2.688315070223061e+01 1.05160e-12 5.82290e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -5.414682296651580e+00 -5.414682296642555e+00 9.02478e-12 3.03553e-11 2 8.713734746722427e+00 8.713734746724491e+00 2.06413e-12 6.76437e-12 3 -1.804190700552967e+01 -1.804190700552396e+01 5.70921e-12 5.94262e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -4.732168820737457e+00 -4.732168820751569e+00 1.41114e-11 2.82174e-11 2 -5.585178053187501e+00 -5.585178053235937e+00 4.84359e-11 1.08267e-10 3 -4.941026482801169e+00 -4.941026482822319e+00 2.11502e-11 3.99555e-10 * ----------------------------------------------------------------------------------------------------- 25 C 1 7.993088785840709e+00 7.993088785836995e+00 3.71436e-12 9.42988e-11 2 -3.444106633925507e+00 -3.444106633916296e+00 9.21085e-12 4.38551e-11 3 -1.066378337662097e+01 -1.066378337659377e+01 2.71960e-11 9.97407e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 1.706696582743999e+00 1.706696582640413e+00 1.03586e-10 1.55501e-10 2 4.001460830753444e+00 4.001460830765214e+00 1.17701e-11 1.72288e-10 3 -5.459074833854865e+00 -5.459074833858246e+00 3.38041e-12 1.81744e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 3.430750134296696e+00 3.430750134296926e+00 2.30482e-13 4.26126e-11 2 -5.207283924699123e+00 -5.207283924700603e+00 1.47971e-12 3.93614e-11 3 -1.652738672962155e+00 -1.652738672951253e+00 1.09017e-11 5.28895e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 -1.149548677465260e+01 -1.149548677464368e+01 8.91198e-12 2.07407e-11 2 6.225303869959312e+00 6.225303869956511e+00 2.80131e-12 7.80211e-11 3 5.844478792311959e+00 5.844478792308188e+00 3.77121e-12 9.46070e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 -1.339478864621211e+01 -1.339478864621995e+01 7.84262e-12 3.58767e-10 * 2 -1.883031448489246e+01 -1.883031448489484e+01 2.38032e-12 2.67189e-10 3 -1.638837793573180e-01 -1.638837793598513e-01 2.53325e-12 4.22298e-10 * ----------------------------------------------------------------------------------------------------- 30 C 1 1.637165081875202e+01 1.637165081875269e+01 6.75016e-13 1.93232e-11 2 9.603512122386023e+00 9.603512122387022e+00 9.98313e-13 1.32751e-10 3 1.735894606484435e+00 1.735894606488990e+00 4.55436e-12 4.58795e-11 ----------------------------------------------------------------------------------------------------- 31 C 1 1.847875953609959e+00 1.847875953610951e+00 9.92317e-13 2.02267e-11 2 2.683006237402013e+00 2.683006237386161e+00 1.58527e-11 5.68963e-11 3 3.246108657000815e+00 3.246108656993007e+00 7.80798e-12 2.53344e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 5.969526483915866e-01 5.969526483970728e-01 5.48628e-12 1.04289e-10 2 2.543002228963097e+00 2.543002228966822e+00 3.72502e-12 2.25575e-11 3 1.009421938875342e+01 1.009421938874761e+01 5.81935e-12 5.27525e-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 = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 1.90681e-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 = Fe | a0 = 3.64730739594 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.255115636342772e-01 1.255115636353167e-01 1.03956e-12 8.27971e-12 2 -3.857823496975459e-02 -3.857823496891796e-02 8.36629e-13 1.00077e-11 3 3.464517184586851e-02 3.464517184588940e-02 2.08861e-14 1.70054e-12 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.078523406354092e+00 1.078523406353522e+00 5.69989e-13 1.88971e-11 2 1.502940154836321e+00 1.502940154837755e+00 1.43419e-12 7.87459e-12 3 -1.385552267133318e+00 -1.385552267133896e+00 5.77760e-13 1.75207e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 2.982359623601831e+00 2.982359623599862e+00 1.96909e-12 4.34190e-11 2 -2.885983660420076e+00 -2.885983660421463e+00 1.38733e-12 1.13709e-11 3 1.629279113081997e+00 1.629279113074146e+00 7.85128e-12 1.80087e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -2.763038063499372e+00 -2.763038063485880e+00 1.34923e-11 7.94151e-11 2 2.777559553002146e+00 2.777559553008380e+00 6.23368e-12 3.22591e-11 3 3.906088343517777e-01 3.906088343404904e-01 1.12874e-11 2.00737e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.807125427319788e+00 1.807125427322045e+00 2.25775e-12 1.12017e-11 2 1.211849607767092e+00 1.211849607771087e+00 3.99480e-12 3.08262e-11 3 2.227256133532335e+00 2.227256133540026e+00 7.69118e-12 2.52101e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.140709985390332e-01 -7.140709985425019e-01 3.46867e-12 6.18816e-12 2 -5.085315946535002e-01 -5.085315946569744e-01 3.47422e-12 1.07094e-11 3 7.002772996665236e-01 7.002772996670404e-01 5.16809e-13 6.61449e-12 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -3.411361135784442e+00 -3.411361135783045e+00 1.39755e-12 5.75335e-11 2 2.997113954004989e+00 2.997113954003258e+00 1.73106e-12 1.90523e-11 3 -4.164246136158406e-01 -4.164246136125502e-01 3.29042e-12 5.29932e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.465473505933788e+00 1.465473505936554e+00 2.76601e-12 8.77185e-11 2 -1.727258280362401e+00 -1.727258280354746e+00 7.65499e-12 1.05203e-10 3 1.297280508636675e+00 1.297280508636029e+00 6.46372e-13 3.39704e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -1.255416331139230e+00 -1.255416331140418e+00 1.18860e-12 6.04095e-12 2 -1.505479788444930e+00 -1.505479788443536e+00 1.39444e-12 7.00839e-12 3 4.684334509772457e-01 4.684334509781271e-01 8.81406e-13 3.72948e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 2.581459553931178e+00 2.581459553935068e+00 3.89067e-12 1.64229e-11 2 1.829011244908318e+00 1.829011244909977e+00 1.65912e-12 8.96505e-12 3 -7.676712487152544e-01 -7.676712487098427e-01 5.41167e-12 1.32460e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 8.644626520777587e-01 8.644626520713653e-01 6.39344e-12 5.26496e-11 2 -2.837155267855310e+00 -2.837155267855376e+00 6.52811e-14 5.44764e-12 3 -1.141004767278213e+00 -1.141004767256890e+00 2.13236e-11 4.83595e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -3.587681693445730e-01 -3.587681693364908e-01 8.08215e-12 5.40494e-11 2 -7.635286328214307e-01 -7.635286328197085e-01 1.72218e-12 1.37684e-11 3 6.644231306768635e-01 6.644231306773415e-01 4.77951e-13 3.76954e-12 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -6.483243373238540e-01 -6.483243373248779e-01 1.02396e-12 2.22959e-11 2 -1.620105001051471e+00 -1.620105001052486e+00 1.01541e-12 1.20755e-11 3 -2.803108784610930e+00 -2.803108784617458e+00 6.52767e-12 4.38192e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -3.106399840586457e-02 -3.106399840541978e-02 4.44790e-13 2.22160e-10 * 2 -8.124768044543158e-01 -8.124768044558555e-01 1.53966e-12 2.41277e-11 3 2.567361375190725e-01 2.567361375161735e-01 2.89896e-12 1.24220e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 5.486962266954644e-01 5.486962267079691e-01 1.25048e-11 3.59262e-11 2 -5.517348912341479e-01 -5.517348912181562e-01 1.59917e-11 3.40421e-11 3 -6.914988435279007e-01 -6.914988435393614e-01 1.14607e-11 4.56555e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -1.697868162029776e+00 -1.697868162025374e+00 4.40159e-12 2.98364e-11 2 2.794348405769627e+00 2.794348405763274e+00 6.35270e-12 1.93841e-10 * 3 2.587598663928022e+00 2.587598663914495e+00 1.35270e-11 5.37926e-10 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 -6.809035060803725e-01 -6.809035060807087e-01 3.36176e-13 8.25950e-12 2 6.393385500650290e-01 6.393385500663323e-01 1.30329e-12 8.38984e-12 3 -1.180181167326025e+00 -1.180181167326914e+00 8.89289e-13 6.23346e-12 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.892039284692100e+00 1.892039284691743e+00 3.57270e-13 1.17737e-11 2 -1.118069517036532e+00 -1.118069517041940e+00 5.40790e-12 8.72391e-12 3 1.469693387746837e+00 1.469693387742571e+00 4.26525e-12 5.73275e-12 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.013577150787499e+00 2.013577150784786e+00 2.71250e-12 2.32570e-11 2 5.016805739734540e-01 5.016805739726059e-01 8.48099e-13 2.45274e-11 3 3.503998867568798e-01 3.503998867562340e-01 6.45761e-13 1.43590e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 5.332351689756228e-01 5.332351689616144e-01 1.40085e-11 2.21602e-11 2 9.586243527264533e-01 9.586243527268034e-01 3.50053e-13 2.37129e-11 3 -7.208708036690925e-01 -7.208708036661139e-01 2.97862e-12 1.20530e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.117186319746647e+00 -1.117186319740039e+00 6.60738e-12 4.48814e-11 2 1.648829863447025e-01 1.648829863552020e-01 1.04995e-11 3.40337e-11 3 -1.114205103797411e+00 -1.114205103786585e+00 1.08258e-11 1.61102e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -8.329224337145017e-01 -8.329224337109199e-01 3.58180e-12 1.81017e-11 2 -4.225795508318445e+00 -4.225795508322147e+00 3.70193e-12 3.21032e-11 3 -3.529956472731360e+00 -3.529956472731572e+00 2.11386e-13 1.87854e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -8.322171057327268e-01 -8.322171057328366e-01 1.09801e-13 4.64462e-12 2 1.094326607987851e+00 1.094326607990935e+00 3.08420e-12 2.14246e-11 3 -6.755367707306070e-01 -6.755367707293681e-01 1.23890e-12 1.72381e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 4.418929747870680e-01 4.418929747707624e-01 1.63056e-11 1.29135e-10 2 -1.811514350923599e-01 -1.811514350960765e-01 3.71661e-12 2.14676e-11 3 -9.847389274304700e-01 -9.847389274295834e-01 8.86624e-13 1.58663e-11 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -9.115773012245628e-01 -9.115773012165803e-01 7.98250e-12 1.93464e-11 2 1.396872419748297e+00 1.396872419764533e+00 1.62355e-11 2.45908e-11 3 1.270407464354446e+00 1.270407464355374e+00 9.28368e-13 5.77278e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.511068461463903e+00 -1.511068461461300e+00 2.60214e-12 3.12028e-11 2 1.916315063028411e+00 1.916315063016324e+00 1.20870e-11 1.17470e-10 3 2.457223202239503e+00 2.457223202242803e+00 3.30003e-12 4.77733e-11 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.233054001985210e+00 -1.233054001984729e+00 4.80727e-13 1.51119e-11 2 5.669163215435672e-01 5.669163215406615e-01 2.90568e-12 2.40309e-11 3 -1.008257122100920e+00 -1.008257122109392e+00 8.47167e-12 7.04732e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.369743217565510e+00 1.369743217561284e+00 4.22662e-12 8.91789e-11 2 -1.595510701945714e+00 -1.595510701941949e+00 3.76499e-12 5.35394e-11 3 -1.777430810581805e+00 -1.777430810575249e+00 6.55520e-12 2.72518e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.859016406126471e-01 -1.859016406116678e-01 9.79328e-13 6.72911e-11 2 -4.085111237782206e+00 -4.085111237781769e+00 4.36984e-13 5.04681e-11 3 -1.349146676796054e+00 -1.349146676794856e+00 1.19749e-12 1.18873e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 9.614930796699915e-01 9.614930796642585e-01 5.73308e-12 2.49960e-11 2 7.070823247630852e-01 7.070823247767383e-01 1.36531e-11 4.71576e-11 3 -3.288009685345346e-01 -3.288009685318647e-01 2.66986e-12 2.60098e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.538459884378846e+00 -1.538459884383332e+00 4.48552e-12 1.98035e-11 2 3.139862580448319e+00 3.139862580437413e+00 1.09059e-11 6.64118e-11 3 2.837385235537703e+00 2.837385235517541e+00 2.01617e-11 1.71316e-11 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.057609014979590e+00 1.057609014979470e+00 1.20792e-13 9.49685e-12 2 2.577458555249303e-01 2.577458555267022e-01 1.77186e-12 5.47041e-11 3 1.232737727727986e+00 1.232737727737936e+00 9.94937e-12 3.21025e-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 = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 6.36784e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = C Fe | a0 = 2.90569660302 | (Configuration in file "config-CFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -2.324374430376785e+00 -2.324374430380730e+00 3.94440e-12 3.15543e-11 2 -7.291171475345863e+00 -7.291171475342955e+00 2.90790e-12 4.42020e-11 3 -2.711920930847661e+00 -2.711920930846807e+00 8.53984e-13 1.36833e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 7.367628925263517e+00 7.367628925266016e+00 2.49845e-12 1.38425e-10 2 6.218956709224011e+00 6.218956709218067e+00 5.94458e-12 8.48948e-11 3 -2.211117364059158e+00 -2.211117364058949e+00 2.08722e-13 1.53695e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 9.766432003798398e+00 9.766432003798704e+00 3.05533e-13 1.85779e-10 2 1.374285903018457e+00 1.374285903025002e+00 6.54499e-12 4.11964e-11 3 -4.272326611571829e+00 -4.272326611571155e+00 6.74127e-13 2.64908e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.077276584655604e+00 -1.077276584653143e+00 2.46048e-12 4.09475e-11 2 -3.785476941313617e+00 -3.785476941292796e+00 2.08207e-11 8.84404e-11 3 -1.151688475142168e+00 -1.151688475147350e+00 5.18141e-12 6.06442e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 -5.236298554687211e+00 -5.236298554677931e+00 9.27969e-12 8.31264e-11 2 2.324796123366751e+00 2.324796123359220e+00 7.53131e-12 3.25033e-11 3 7.478177630661244e+00 7.478177630667067e+00 5.82290e-12 1.24638e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -4.616392636855874e+00 -4.616392636854266e+00 1.60760e-12 6.88161e-11 2 3.493983399745411e+00 3.493983399742048e+00 3.36353e-12 1.20747e-10 3 1.335029958629895e+00 1.335029958638263e+00 8.36820e-12 1.23499e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -4.881681935072652e+00 -4.881681935081074e+00 8.42260e-12 3.86375e-11 2 1.520807572768500e+00 1.520807572768107e+00 3.93907e-13 2.25804e-11 3 3.850409832048270e+00 3.850409832050510e+00 2.24043e-12 6.93090e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 8.165380855965493e+00 8.165380855957894e+00 7.59925e-12 6.00124e-11 2 5.094817917378632e+00 5.094817917380278e+00 1.64668e-12 3.79270e-11 3 5.201793265929566e+00 5.201793265961140e+00 3.15739e-11 2.61231e-11 ----------------------------------------------------------------------------------------------------- 9 C 1 2.090193728598485e+00 2.090193728594957e+00 3.52829e-12 2.48233e-11 2 9.154551135323061e-02 9.154551137162757e-02 1.83970e-11 1.83775e-11 3 2.187725037631040e+00 2.187725037633923e+00 2.88347e-12 1.09508e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.291854131016649e+00 1.291854131015862e+00 7.86482e-13 2.63807e-11 2 -4.530164224379245e+00 -4.530164224378631e+00 6.13731e-13 1.68994e-11 3 -3.039021902212087e+00 -3.039021902198394e+00 1.36930e-11 1.67189e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 2.333384539964153e+00 2.333384539974508e+00 1.03557e-11 6.50648e-11 2 4.586822085954716e-02 4.586822089438714e-02 3.48400e-11 1.97024e-10 3 1.510750397742020e+00 1.510750397838146e+00 9.61258e-11 8.88993e-10 * ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.433744984040294e+00 -1.433744984039975e+00 3.18634e-13 2.61302e-11 2 -1.845458141821787e+00 -1.845458141774978e+00 4.68092e-11 5.20807e-10 * 3 1.936829865442422e-01 1.936829865497636e-01 5.52142e-12 4.56555e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 6.233907852922710e+00 6.233907852915554e+00 7.15605e-12 5.25633e-11 2 4.053752651034602e+00 4.053752651044151e+00 9.54881e-12 5.74065e-11 3 7.046342049798718e-01 7.046342049740314e-01 5.84044e-12 1.01523e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 -8.558749941244916e+00 -8.558749941214810e+00 3.01057e-11 1.66512e-10 2 -5.684030344556894e+00 -5.684030344546261e+00 1.06333e-11 5.71884e-08 * 3 1.561970430114260e+00 1.561970430123667e+00 9.40714e-12 8.02305e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 -6.826786023728522e+00 -6.826786023729117e+00 5.95080e-13 3.57421e-11 2 -4.425401361634843e+00 -4.425401361634778e+00 6.48370e-14 4.44782e-11 3 6.799459683975510e-02 6.799459683427717e-02 5.47794e-12 2.33274e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.536910173265900e+00 2.536910173271206e+00 5.30687e-12 1.82676e-11 2 -3.309139469457482e+00 -3.309139469458243e+00 7.60725e-13 8.39520e-11 3 8.998721260553212e-01 8.998721260571348e-01 1.81366e-12 7.13177e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 2.590468140534040e+00 2.590468140483341e+00 5.06986e-11 5.78497e-11 2 3.050930393358075e+00 3.050930393363929e+00 5.85354e-12 2.70828e-11 3 8.139614979187147e-01 8.139614979370976e-01 1.83829e-11 1.91167e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 4.652931135212874e+00 4.652931135236264e+00 2.33893e-11 4.75047e-10 * 2 -8.724938741096549e+00 -8.724938741111593e+00 1.50440e-11 8.05027e-10 * 3 1.322141537342183e+01 1.322141537339993e+01 2.19043e-11 5.37410e-10 * ----------------------------------------------------------------------------------------------------- 19 C 1 -2.451625387902884e+00 -2.451625387912383e+00 9.49818e-12 1.51674e-10 2 1.170444915002092e+01 1.170444914999473e+01 2.61924e-11 5.67919e-11 3 -1.035377860977195e+01 -1.035377860975656e+01 1.53904e-11 4.92662e-10 * ----------------------------------------------------------------------------------------------------- 20 Fe 1 -7.118935127666642e-01 -7.118935127722510e-01 5.58675e-12 4.81049e-11 2 -1.194089229641754e+01 -1.194089229642413e+01 6.58495e-12 7.63816e-11 3 5.854239490412724e+00 5.854239490403270e+00 9.45377e-12 3.47011e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 1.956327712101765e+00 1.956327712115894e+00 1.41285e-11 6.76004e-11 2 8.349257771589670e+00 8.349257771614127e+00 2.44569e-11 9.29905e-11 3 -3.804920017752807e+00 -3.804920017735415e+00 1.73919e-11 3.89946e-11 ----------------------------------------------------------------------------------------------------- 22 C 1 -1.313386382128563e+01 -1.313386382127996e+01 5.67013e-12 3.43068e-11 2 -5.214390201880986e+00 -5.214390201906439e+00 2.54525e-11 6.33751e-11 3 -5.132040337725221e+00 -5.132040337704282e+00 2.09388e-11 1.43112e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 2 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 3 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 ----------------------------------------------------------------------------------------------------- 24 C 1 -4.804864520544721e+00 -4.804864520557175e+00 1.24540e-11 1.34268e-10 2 2.356234607146905e+00 2.356234607134105e+00 1.27995e-11 1.48823e-10 3 -6.498453590443087e+00 -6.498453590434516e+00 8.57092e-12 2.04058e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -8.455698222343846e+00 -8.455698222335922e+00 7.92433e-12 1.18980e-10 2 4.241578533136527e+00 4.241578533127745e+00 8.78231e-12 6.15490e-11 3 -1.418456593339122e+01 -1.418456593338799e+01 3.22231e-12 8.31726e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 7.661489444642920e+00 7.661489444650482e+00 7.56195e-12 7.78071e-11 2 1.188233018362170e+01 1.188233018361771e+01 3.98970e-12 4.70646e-11 3 -1.332494093683746e+01 -1.332494093684221e+01 4.75353e-12 2.05862e-11 ----------------------------------------------------------------------------------------------------- 27 Fe 1 2.137141929061170e+01 2.137141929064468e+01 3.29798e-11 1.20590e-09 * 2 -1.428879130338291e+01 -1.428879130337765e+01 5.25979e-12 3.52109e-11 3 1.528655978993372e+01 1.528655978990612e+01 2.75993e-11 1.48427e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.727484119507009e+01 -1.727484119508054e+01 1.04485e-11 1.11925e-10 2 8.657085230454939e+00 8.657085230454124e+00 8.15348e-13 6.38636e-11 3 9.750065118525338e+00 9.750065118533664e+00 8.32578e-12 2.75868e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 1.125834527867291e+00 1.125834527868234e+00 9.42801e-13 3.56399e-10 2 -1.556329916659884e-01 -1.556329916821446e-01 1.61562e-11 1.92818e-09 * 3 -3.406877093340068e+00 -3.406877093355975e+00 1.59064e-11 6.49347e-11 ----------------------------------------------------------------------------------------------------- 30 Fe 1 5.131745170185291e+00 5.131745170195209e+00 9.91740e-12 1.32427e-11 2 -9.554504258433461e-02 -9.554504258019174e-02 4.14287e-12 4.51367e-11 3 -8.122546910278619e+00 -8.122546910267284e+00 1.13349e-11 1.02371e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 6.612390070985207e+00 6.612390070968786e+00 1.64215e-11 2.44426e-10 2 -1.362041615509499e+01 -1.362041615509828e+01 3.28626e-12 5.76907e-11 3 -9.704431365438274e-01 -9.704431365411020e-01 2.72538e-12 2.53374e-11 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -9.100205952360689e+00 -9.100205952362659e+00 1.96998e-12 5.22267e-11 2 1.045076881255513e+01 1.045076881255903e+01 3.90088e-12 9.54383e-11 3 9.266360112529368e+00 9.266360112540976e+00 1.16085e-11 4.78639e-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 = 11, direction = 2: |F_model - F_numer| error = ----------------------- = 7.59567e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.59567e-10 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 7.59567e-10 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.