!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 2.635286331176758 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -1.378797643886250e+00 -1.378797643875028e+00 1.12217e-11 2.74738e-11 2 -1.168994121942731e+00 -1.168994121945347e+00 2.61613e-12 1.99296e-11 3 -1.236590640502365e+00 -1.236590640488317e+00 1.40485e-11 2.06919e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 2.842387084916193e-02 2.842387085591008e-02 6.74814e-12 2.03665e-10 2 1.790207074807607e+00 1.790207074804984e+00 2.62346e-12 5.20730e-11 3 -2.271224344524028e+00 -2.271224344524503e+00 4.75175e-13 1.46597e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 9.891563646287187e+00 9.891563646285105e+00 2.08189e-12 2.54254e-10 2 2.265904175961643e+00 2.265904175969303e+00 7.65965e-12 2.59099e-11 3 -8.489160815122380e+00 -8.489160815130960e+00 8.57980e-12 7.61169e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 -3.499450364071509e+00 -3.499450364057083e+00 1.44267e-11 1.53523e-10 2 6.921843221539555e+00 6.921843221512860e+00 2.66942e-11 9.31806e-11 3 1.015625909996969e+00 1.015625909960099e+00 3.68692e-11 1.16450e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -3.260814808110695e+00 -3.260814808109088e+00 1.60716e-12 6.70615e-11 2 7.763283076189382e-01 7.763283076192332e-01 2.94986e-13 6.34829e-11 3 7.512067728077531e+00 7.512067728065758e+00 1.17728e-11 8.17630e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.062136251478908e+00 -3.062136251493553e+00 1.46452e-11 5.41278e-11 2 -7.892918895443001e+00 -7.892918895439801e+00 3.19922e-12 8.12452e-11 3 8.644021163323760e+00 8.644021163334388e+00 1.06279e-11 8.34941e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -6.656142818883561e+00 -6.656142818892230e+00 8.66862e-12 1.14184e-11 2 -3.898564121907948e+00 -3.898564121902674e+00 5.27445e-12 8.46856e-11 3 -1.903898424855836e+01 -1.903898424855334e+01 5.02354e-12 1.82343e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -3.514441899887204e+00 -3.514441899877709e+00 9.49507e-12 1.89266e-11 2 -6.111607869947411e+00 -6.111607869961538e+00 1.41265e-11 1.02422e-10 3 3.904100931971957e-01 3.904100932021847e-01 4.98895e-12 8.13674e-11 ----------------------------------------------------------------------------------------------------- 9 C 1 -1.547110474426687e+01 -1.547110474424315e+01 2.37179e-11 2.81553e-11 2 -1.156748859512314e+01 -1.156748859511722e+01 5.92060e-12 2.72012e-10 3 -2.795140301368282e+00 -2.795140301367196e+00 1.08624e-12 7.12443e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -3.432425028342689e+00 -3.432425028330427e+00 1.22617e-11 3.87996e-11 2 1.548736752125890e+01 1.548736752125138e+01 7.51932e-12 1.13930e-10 3 -1.116759602521975e+01 -1.116759602522290e+01 3.15659e-12 5.93694e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.196861491302896e+00 -3.196861491306594e+00 3.69793e-12 3.98202e-10 2 -1.559850674172288e+01 -1.559850674175911e+01 3.62288e-11 7.11715e-11 3 1.280138366983123e+01 1.280138366980863e+01 2.25988e-11 3.27613e-11 ----------------------------------------------------------------------------------------------------- 12 C 1 -5.561374268551091e+00 -5.561374268551186e+00 9.50351e-14 1.58832e-10 2 -8.758954602463148e-02 -8.758954601302947e-02 1.16020e-11 1.31500e-10 3 3.816798562554631e+00 3.816798562551992e+00 2.63967e-12 2.58118e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 3.542725303134714e+00 3.542725303140095e+00 5.38103e-12 1.98463e-11 2 -6.354426926846286e+00 -6.354426926851571e+00 5.28466e-12 1.91447e-11 3 -2.340181575916645e+01 -2.340181575916991e+01 3.46034e-12 1.15154e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 1.486132517295382e+00 1.486132517296789e+00 1.40732e-12 1.27323e-11 2 -1.917101005234235e-01 -1.917101005328496e-01 9.42607e-12 6.75029e-11 3 -1.424656823207024e+00 -1.424656823211313e+00 4.28990e-12 2.70202e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 2.672712446633027e+01 2.672712446630986e+01 2.04103e-11 7.23972e-11 2 -2.324557889274855e+00 -2.324557889297407e+00 2.25526e-11 1.12756e-10 3 2.218302056217706e+00 2.218302056212411e+00 5.29443e-12 3.85811e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 -7.253927920331494e+00 -7.253927920325843e+00 5.65059e-12 8.95861e-11 2 2.278556173245301e+01 2.278556173245787e+01 4.85656e-12 1.35394e-11 3 1.428274269914595e+01 1.428274269915344e+01 7.48734e-12 1.74383e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -9.533160229166461e+00 -9.533160229164960e+00 1.50102e-12 1.47669e-11 2 -5.129628753008653e+00 -5.129628753013117e+00 4.46398e-12 9.06191e-11 3 -3.636655952040215e+00 -3.636655952035249e+00 4.96536e-12 2.35780e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 4.098437832170126e+00 4.098437832145380e+00 2.47464e-11 2.07427e-09 * 2 1.658807619047055e+01 1.658807619047781e+01 7.26175e-12 1.38222e-10 3 -6.966774526425501e+00 -6.966774526408718e+00 1.67821e-11 4.92788e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 1.411311537159305e+01 1.411311537160001e+01 6.95621e-12 4.50697e-11 2 -1.032379264427079e+01 -1.032379264426574e+01 5.05196e-12 1.22860e-10 3 7.454846388653472e+00 7.454846388660757e+00 7.28484e-12 2.56204e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 -9.677030860880652e+00 -9.677030860914588e+00 3.39355e-11 2.65374e-10 2 1.007009446803175e+01 1.007009446803261e+01 8.57980e-13 1.83812e-10 3 9.895354875634908e+00 9.895354875624546e+00 1.03615e-11 9.04006e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 2.596208130832979e+00 2.596208130837400e+00 4.42091e-12 8.81912e-11 2 -8.448393284412569e+00 -8.448393284398707e+00 1.38627e-11 3.29781e-11 3 5.515608293847426e+00 5.515608293842778e+00 4.64784e-12 3.62582e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 1.610404880528717e+01 1.610404880526934e+01 1.78240e-11 3.11154e-10 2 1.709659858824268e+00 1.709659858818450e+00 5.81846e-12 2.15681e-11 3 2.688315070222927e+01 2.688315070222582e+01 3.44613e-12 5.03313e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -5.414682296651951e+00 -5.414682296650310e+00 1.64135e-12 2.40158e-10 2 8.713734746722400e+00 8.713734746716410e+00 5.98988e-12 2.88072e-11 3 -1.804190700552985e+01 -1.804190700549826e+01 3.15943e-11 3.27482e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -4.732168820737400e+00 -4.732168820740022e+00 2.62190e-12 7.46683e-11 2 -5.585178053187553e+00 -5.585178053167877e+00 1.96758e-11 2.50519e-10 3 -4.941026482801147e+00 -4.941026482801107e+00 3.99680e-14 2.20234e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 7.993088785840587e+00 7.993088785856910e+00 1.63229e-11 1.43262e-10 2 -3.444106633924582e+00 -3.444106633920444e+00 4.13847e-12 1.63926e-10 3 -1.066378337662103e+01 -1.066378337662704e+01 6.00942e-12 3.17478e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 1.706696582743609e+00 1.706696582766582e+00 2.29727e-11 1.11188e-10 2 4.001460830753086e+00 4.001460830754185e+00 1.09956e-12 3.94493e-11 3 -5.459074833854678e+00 -5.459074833844805e+00 9.87299e-12 6.05347e-11 ----------------------------------------------------------------------------------------------------- 27 C 1 3.430750134296738e+00 3.430750134299824e+00 3.08642e-12 2.09913e-10 2 -5.207283924698786e+00 -5.207283924703016e+00 4.22951e-12 4.83720e-11 3 -1.652738672962091e+00 -1.652738672974484e+00 1.23925e-11 6.19538e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 -1.149548677465238e+01 -1.149548677464805e+01 4.32721e-12 1.78078e-10 2 6.225303869959109e+00 6.225303869942145e+00 1.69642e-11 2.77565e-11 3 5.844478792311885e+00 5.844478792297164e+00 1.47207e-11 4.08935e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 -1.339478864621192e+01 -1.339478864620891e+01 3.01448e-12 1.28535e-10 2 -1.883031448489224e+01 -1.883031448484818e+01 4.40608e-11 7.50831e-11 3 -1.638837793569894e-01 -1.638837793509031e-01 6.08627e-12 2.58988e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 1.637165081875155e+01 1.637165081873547e+01 1.60796e-11 4.73861e-11 2 9.603512122385711e+00 9.603512122386952e+00 1.24167e-12 5.18678e-11 3 1.735894606484250e+00 1.735894606513533e+00 2.92821e-11 5.27707e-11 ----------------------------------------------------------------------------------------------------- 31 C 1 1.847875953609725e+00 1.847875953611624e+00 1.89915e-12 5.38309e-11 2 2.683006237402023e+00 2.683006237384935e+00 1.70877e-11 4.25087e-11 3 3.246108657000597e+00 3.246108657000369e+00 2.27374e-13 5.38920e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 5.969526483915679e-01 5.969526483885946e-01 2.97329e-12 8.76866e-11 2 2.543002228963026e+00 2.543002228956178e+00 6.84786e-12 8.09619e-11 3 1.009421938875338e+01 1.009421938874246e+01 1.09246e-11 1.29477e-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 = 2, direction = 1: |F_model - F_numer| error = ----------------------- = 2.37411e-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 = 3.6473073959350586 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.255115636342504e-01 1.255115636345641e-01 3.13666e-13 1.27827e-11 2 -3.857823496977509e-02 -3.857823496884500e-02 9.30089e-13 2.86547e-12 3 3.464517184585581e-02 3.464517184506762e-02 7.88189e-13 2.70884e-12 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.078523406354121e+00 1.078523406353738e+00 3.83471e-13 1.20473e-11 2 1.502940154836358e+00 1.502940154837769e+00 1.41087e-12 1.48028e-11 3 -1.385552267133330e+00 -1.385552267132955e+00 3.75255e-13 3.57916e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 2.982359623601853e+00 2.982359623587338e+00 1.45155e-11 3.07541e-11 2 -2.885983660420120e+00 -2.885983660424872e+00 4.75175e-12 3.69074e-11 3 1.629279113082011e+00 1.629279113089569e+00 7.55818e-12 3.87925e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -2.763038063499387e+00 -2.763038063512588e+00 1.32010e-11 2.96194e-11 2 2.777559553002176e+00 2.777559552999748e+00 2.42784e-12 2.00302e-11 3 3.906088343518249e-01 3.906088343530423e-01 1.21742e-12 2.55310e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.807125427319765e+00 1.807125427317121e+00 2.64433e-12 1.63209e-11 2 1.211849607767098e+00 1.211849607767575e+00 4.77174e-13 5.03930e-12 3 2.227256133532343e+00 2.227256133532068e+00 2.74447e-13 2.64540e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.140709985390339e-01 -7.140709985377041e-01 1.32983e-12 3.04432e-11 2 -5.085315946535029e-01 -5.085315946519214e-01 1.58151e-12 1.24226e-09 * 3 7.002772996665346e-01 7.002772996616946e-01 4.84002e-12 3.75144e-12 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -3.411361135784438e+00 -3.411361135789175e+00 4.73710e-12 2.31011e-11 2 2.997113954004994e+00 2.997113954005367e+00 3.73479e-13 2.31397e-11 3 -4.164246136158568e-01 -4.164246136128237e-01 3.03313e-12 2.28237e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.465473505933762e+00 1.465473505925964e+00 7.79865e-12 4.28930e-11 2 -1.727258280362413e+00 -1.727258280362509e+00 9.59233e-14 1.06867e-10 3 1.297280508636710e+00 1.297280508630781e+00 5.92926e-12 4.22997e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -1.255416331139202e+00 -1.255416331137472e+00 1.72973e-12 3.89910e-12 2 -1.505479788444892e+00 -1.505479788446646e+00 1.75460e-12 9.31610e-12 3 4.684334509772215e-01 4.684334509782289e-01 1.00736e-12 1.67023e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 2.581459553931136e+00 2.581459553943153e+00 1.20175e-11 5.34981e-11 2 1.829011244908293e+00 1.829011244908769e+00 4.76286e-13 5.94005e-11 3 -7.676712487152738e-01 -7.676712487071732e-01 8.10063e-12 1.61431e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 8.644626520778366e-01 8.644626520761416e-01 1.69498e-12 2.12095e-10 * 2 -2.837155267855338e+00 -2.837155267844372e+00 1.09668e-11 1.00226e-11 3 -1.141004767278096e+00 -1.141004767275624e+00 2.47136e-12 5.04958e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -3.587681693445754e-01 -3.587681693392466e-01 5.32879e-12 2.52177e-11 2 -7.635286328214127e-01 -7.635286328199211e-01 1.49158e-12 2.13851e-10 * 3 6.644231306768577e-01 6.644231306763532e-01 5.04485e-13 1.39379e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -6.483243373238768e-01 -6.483243373211148e-01 2.76201e-12 6.33826e-12 2 -1.620105001051376e+00 -1.620105001053885e+00 2.50822e-12 3.14397e-11 3 -2.803108784610892e+00 -2.803108784614615e+00 3.72236e-12 6.39977e-12 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -3.106399840586302e-02 -3.106399840572241e-02 1.40613e-13 6.11907e-11 2 -8.124768044543262e-01 -8.124768044546457e-01 3.19411e-13 9.70446e-12 3 2.567361375190582e-01 2.567361375209217e-01 1.86356e-12 1.01047e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 5.486962266954708e-01 5.486962266967335e-01 1.26266e-12 1.06440e-11 2 -5.517348912341519e-01 -5.517348912291659e-01 4.98601e-12 7.47458e-12 3 -6.914988435278189e-01 -6.914988435306008e-01 2.78189e-12 4.13659e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -1.697868162029818e+00 -1.697868162030562e+00 7.43405e-13 2.98153e-11 2 2.794348405769577e+00 2.794348405770727e+00 1.14975e-12 6.30789e-11 3 2.587598663927988e+00 2.587598663933116e+00 5.12745e-12 1.08806e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -6.809035060803675e-01 -6.809035060826799e-01 2.31237e-12 2.05366e-11 2 6.393385500650435e-01 6.393385500570534e-01 7.99005e-12 1.45278e-11 3 -1.180181167326050e+00 -1.180181167325510e+00 5.40457e-13 2.46381e-12 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.892039284692134e+00 1.892039284698807e+00 6.67244e-12 6.96121e-11 2 -1.118069517036519e+00 -1.118069517070317e+00 3.37981e-11 1.48755e-10 3 1.469693387746811e+00 1.469693387750646e+00 3.83538e-12 2.02460e-12 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.013577150787519e+00 2.013577150785189e+00 2.32969e-12 1.08784e-11 2 5.016805739734432e-01 5.016805739742102e-01 7.66942e-13 1.80674e-10 3 3.503998867568723e-01 3.503998867522010e-01 4.67132e-12 1.12561e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 5.332351689756241e-01 5.332351689724301e-01 3.19400e-12 1.67438e-11 2 9.586243527264779e-01 9.586243527275223e-01 1.04439e-12 1.49444e-11 3 -7.208708036691014e-01 -7.208708036750269e-01 5.92548e-12 7.23522e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.117186319746657e+00 -1.117186319746501e+00 1.55431e-13 1.93719e-10 2 1.648829863446894e-01 1.648829863450615e-01 3.72091e-13 5.62603e-12 3 -1.114205103797385e+00 -1.114205103796620e+00 7.65166e-13 2.99165e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -8.329224337144978e-01 -8.329224337225047e-01 8.00693e-12 1.47919e-11 2 -4.225795508318440e+00 -4.225795508339584e+00 2.11449e-11 9.97060e-11 3 -3.529956472731377e+00 -3.529956472729175e+00 2.20224e-12 4.09366e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -8.322171057327272e-01 -8.322171057328304e-01 1.03140e-13 1.26915e-11 2 1.094326607987853e+00 1.094326607988059e+00 2.06501e-13 3.00233e-11 3 -6.755367707306076e-01 -6.755367707343259e-01 3.71836e-12 3.02679e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 4.418929747870514e-01 4.418929747643490e-01 2.27024e-11 7.63956e-11 2 -1.811514350923683e-01 -1.811514350933248e-01 9.56568e-13 1.21986e-11 3 -9.847389274304799e-01 -9.847389274423911e-01 1.19112e-11 4.33412e-11 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -9.115773012245734e-01 -9.115773012217044e-01 2.86893e-12 1.16041e-10 2 1.396872419748259e+00 1.396872419751252e+00 2.99316e-12 8.84948e-11 3 1.270407464354391e+00 1.270407464359356e+00 4.96470e-12 2.73108e-10 * ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.511068461463844e+00 -1.511068461463639e+00 2.05613e-13 9.25815e-12 2 1.916315063028344e+00 1.916315063020726e+00 7.61813e-12 8.54588e-11 3 2.457223202239478e+00 2.457223202254707e+00 1.52296e-11 4.73421e-10 * ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.233054001985187e+00 -1.233054001983278e+00 1.90936e-12 2.60298e-11 2 5.669163215435808e-01 5.669163215402746e-01 3.30624e-12 3.46546e-11 3 -1.008257122100941e+00 -1.008257122099752e+00 1.18927e-12 2.73241e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.369743217565500e+00 1.369743217554964e+00 1.05362e-11 4.33920e-11 2 -1.595510701945670e+00 -1.595510701942159e+00 3.51119e-12 7.55125e-11 3 -1.777430810581745e+00 -1.777430810571086e+00 1.06593e-11 9.81792e-12 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.859016406126210e-01 -1.859016406133711e-01 7.50150e-13 5.35956e-11 2 -4.085111237782163e+00 -4.085111237779658e+00 2.50555e-12 3.82050e-11 3 -1.349146676796100e+00 -1.349146676789221e+00 6.87939e-12 2.14455e-11 ----------------------------------------------------------------------------------------------------- 30 Fe 1 9.614930796699314e-01 9.614930796656455e-01 4.28590e-12 5.87012e-11 2 7.070823247630571e-01 7.070823247640571e-01 9.99978e-13 2.85901e-11 3 -3.288009685345932e-01 -3.288009685299000e-01 4.69313e-12 1.23559e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.538459884378782e+00 -1.538459884373876e+00 4.90519e-12 4.98859e-11 2 3.139862580448264e+00 3.139862580435598e+00 1.26659e-11 3.25762e-11 3 2.837385235537719e+00 2.837385235538036e+00 3.16636e-13 4.40092e-12 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.057609014979494e+00 1.057609014970110e+00 9.38427e-12 1.40081e-10 2 2.577458555249583e-01 2.577458555220415e-01 2.91683e-12 3.46326e-11 3 1.232737727727972e+00 1.232737727726036e+00 1.93623e-12 2.04870e-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 = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 5.13753e-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 = 3.1217314626542247 | (Configuration in file "config-CFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.206824150089604e+00 1.206824150088731e+00 8.72635e-13 2.31855e-11 2 1.280200287622758e+00 1.280200287621815e+00 9.43023e-13 9.14113e-12 3 1.637929747577177e-01 1.637929747567430e-01 9.74693e-13 1.68980e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 2.223846063222160e+00 2.223846063224159e+00 1.99840e-12 3.35461e-11 2 -2.901985813919439e+00 -2.901985813920132e+00 6.93667e-13 1.90958e-12 3 3.613168084989511e+00 3.613168084990334e+00 8.22897e-13 8.80096e-12 ----------------------------------------------------------------------------------------------------- 3 C 1 -8.243763021880951e-01 -8.243763021892091e-01 1.11400e-12 3.76367e-11 2 2.699731543588280e+00 2.699731543587316e+00 9.63674e-13 1.10014e-11 3 2.575236585164763e+00 2.575236585162643e+00 2.12053e-12 2.26881e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 2.448673258350273e+00 2.448673258346701e+00 3.57137e-12 2.55032e-10 2 1.419921641108941e+00 1.419921641112034e+00 3.09375e-12 5.11580e-11 3 -1.749230460271617e+00 -1.749230460277495e+00 5.87796e-12 7.09053e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 1.921946507827259e-02 1.921946507774419e-02 5.28407e-13 5.21555e-12 2 2.972325138270336e+00 2.972325138268485e+00 1.85096e-12 8.01093e-12 3 -3.170643093768410e-02 -3.170643093714361e-02 5.40498e-13 8.10850e-12 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -4.111670545378146e+00 -4.111670545377429e+00 7.17648e-13 2.44942e-11 2 -2.485370507177538e+00 -2.485370507173202e+00 4.33609e-12 8.15303e-12 3 2.786053491625271e+00 2.786053491619301e+00 5.97078e-12 3.22045e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -1.582662392652608e+00 -1.582662392649542e+00 3.06577e-12 1.00432e-10 2 2.995371380084181e+00 2.995371380083947e+00 2.33147e-13 1.29377e-11 3 8.716787174273900e-01 8.716787174062687e-01 2.11213e-11 2.40696e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 8.407262202396286e-01 8.407262202436715e-01 4.04288e-12 1.50654e-11 2 -4.703129153410508e-02 -4.703129153472783e-02 6.22759e-13 1.14878e-10 3 6.878726718054552e-01 6.878726718223668e-01 1.69116e-11 3.97211e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.267053054587013e+00 1.267053054589325e+00 2.31193e-12 4.01417e-11 2 7.991049499489082e-01 7.991049499534478e-01 4.53959e-12 8.51308e-12 3 2.963115850623688e+00 2.963115850620934e+00 2.75335e-12 4.41820e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 4.426463219125266e+00 4.426463219143012e+00 1.77467e-11 5.80656e-11 2 -1.899489954542330e+00 -1.899489954543168e+00 8.37552e-13 1.69342e-11 3 8.555932497271860e+00 8.555932497279509e+00 7.64899e-12 6.13092e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.957583292099981e+00 2.957583292117572e+00 1.75913e-11 6.37024e-11 2 -3.248546169800208e+00 -3.248546169791969e+00 8.23963e-12 4.64797e-11 3 -4.275774293154438e+00 -4.275774293153576e+00 8.61533e-13 1.49560e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.213732348372949e+00 -1.213732348368245e+00 4.70357e-12 2.74449e-11 2 -9.339989709818299e-01 -9.339989709801199e-01 1.71008e-12 2.11026e-11 3 -2.837872905464007e+00 -2.837872905463977e+00 3.01981e-14 3.39089e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 5.170586616240624e-01 5.170586616241577e-01 9.52571e-14 5.52725e-12 2 -2.030176440860975e+00 -2.030176440861848e+00 8.72635e-13 3.33422e-12 3 2.784347853621042e+00 2.784347853621439e+00 3.97016e-13 1.12630e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 -1.292690971585539e-01 -1.292690971619372e-01 3.38324e-12 1.60797e-11 2 -9.074220519533968e-01 -9.074220519594405e-01 6.04372e-12 1.87529e-11 3 1.179523074466181e+00 1.179523074466409e+00 2.27818e-13 1.48581e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -4.968225886529534e+00 -4.968225886505489e+00 2.40448e-11 4.98774e-11 2 1.460344980476274e+00 1.460344980451542e+00 2.47320e-11 8.24250e-11 3 -3.489318708623554e+00 -3.489318708648089e+00 2.45346e-11 4.59631e-10 * ----------------------------------------------------------------------------------------------------- 16 C 1 -6.678071279501603e+00 -6.678071279578094e+00 7.64908e-11 3.88823e-10 * 2 -3.059802013659107e+00 -3.059802013635077e+00 2.40301e-11 1.14347e-10 3 -3.538195245774267e+00 -3.538195245765089e+00 9.17755e-12 7.52868e-10 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.428263632243224e+00 -2.428263632242313e+00 9.11271e-13 2.03353e-11 2 -1.107381293975418e-01 -1.107381294014878e-01 3.94593e-12 2.21595e-11 3 -5.342139578959960e+00 -5.342139578957741e+00 2.21956e-12 4.86127e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.858578449381839e-01 -7.858578449319548e-01 6.22913e-12 1.13409e-10 2 7.780437495914132e+00 7.780437495895966e+00 1.81659e-11 2.37026e-10 3 -6.474363802604279e+00 -6.474363802597053e+00 7.22622e-12 5.42178e-10 * ----------------------------------------------------------------------------------------------------- 19 Fe 1 3.931387801633344e+00 3.931387801632937e+00 4.06342e-13 1.22768e-11 2 -5.937282840128678e+00 -5.937282840135691e+00 7.01306e-12 8.11751e-11 3 6.736391630373168e+00 6.736391630370607e+00 2.56151e-12 7.27312e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.182503174966703e+00 -1.182503174968317e+00 1.61404e-12 4.03062e-11 2 5.298977777905835e+00 5.298977777906209e+00 3.74811e-13 4.93436e-11 3 -1.266289193408035e+00 -1.266289193408152e+00 1.16795e-13 1.06271e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 3.111341257079720e+00 3.111341257077678e+00 2.04237e-12 5.35847e-11 2 -4.850013583879131e+00 -4.850013583859321e+00 1.98090e-11 1.47359e-10 3 -3.922223727389049e+00 -3.922223727405994e+00 1.69451e-11 1.66839e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.438236965245427e+00 1.438236965250007e+00 4.58056e-12 3.52709e-11 2 -3.323671116263009e+00 -3.323671116278004e+00 1.49951e-11 5.45182e-11 3 -5.143379617750004e+00 -5.143379617740398e+00 9.60565e-12 3.96412e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -2.382800851462194e+00 -2.382800851463811e+00 1.61782e-12 9.06075e-12 2 3.066382120544839e+00 3.066382120529604e+00 1.52354e-11 1.51057e-11 3 -3.060474047034229e+00 -3.060474047018798e+00 1.54308e-11 2.67701e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.005467845298086e+01 -1.005467845297985e+01 1.00897e-12 2.47052e-10 2 -3.934633181356443e+00 -3.934633181359539e+00 3.09619e-12 3.76703e-11 3 3.530633375023945e+00 3.530633375020117e+00 3.82805e-12 2.88054e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 2.719199612577818e+00 2.719199612574430e+00 3.38884e-12 6.91420e-11 2 5.667820176294524e-01 5.667820176310471e-01 1.59472e-12 2.33644e-11 3 -1.072169529870250e+00 -1.072169529871831e+00 1.58118e-12 3.31906e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 2.641207789952128e+00 2.641207789944342e+00 7.78622e-12 5.36498e-10 * 2 9.176296571606009e-01 9.176296571551312e-01 5.46962e-12 1.54730e-10 3 8.259348140195685e+00 8.259348140296423e+00 1.00737e-10 4.38931e-10 * ----------------------------------------------------------------------------------------------------- 27 C 1 -4.029262712570520e+00 -4.029262712538552e+00 3.19682e-11 1.75906e-10 2 3.922662877145890e+00 3.922662877143826e+00 2.06457e-12 1.43576e-10 3 -3.691976174651931e+00 -3.691976174620904e+00 3.10267e-11 2.08811e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 9.798053086527521e+00 9.798053086547565e+00 2.00444e-11 7.86819e-11 2 -6.563494281273712e+00 -6.563494281261861e+00 1.18510e-11 2.11878e-10 3 -2.684419545511350e+00 -2.684419545513037e+00 1.68754e-12 2.16391e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 -1.406206694116210e+00 -1.406206694125262e+00 9.05187e-12 2.70864e-10 2 -7.616063613943639e-01 -7.616063613804595e-01 1.39044e-11 1.56705e-10 3 2.138835415672749e+00 2.138835415692880e+00 2.01310e-11 2.26142e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -4.222304206128976e+00 -4.222304206133370e+00 4.39471e-12 1.41114e-11 2 -6.628159311749071e-01 -6.628159311750277e-01 1.20570e-13 5.11349e-11 3 2.003799238603253e+00 2.003799238594967e+00 8.28626e-12 2.78551e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 4.929458431197531e+00 4.929458431190620e+00 6.91180e-12 9.48646e-11 2 1.159484843839648e+01 1.159484843839567e+01 8.04690e-13 6.03126e-11 3 2.649871470627215e+00 2.649871470621949e+00 5.26601e-12 1.24388e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 1.523553092558624e+00 1.523553092548187e+00 1.04370e-11 2.56548e-11 2 -3.116641666500191e+00 -3.116641666500783e+00 5.92415e-13 4.02158e-11 3 -2.920067810844252e+00 -2.920067810848523e+00 4.27125e-12 2.89293e-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 = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 3.56330e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.37411e-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 2.37411e-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.