!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_000 Supported species : Na Sn 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 = Na | a0 = 5.298585891723633 | (Configuration in file "config-Na.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Na 1 3.545803197249072e-02 3.545803197399230e-02 1.50158e-12 3.23600e-12 2 -5.414599370623802e-02 -5.414599370628349e-02 4.54706e-14 9.63021e-12 3 -5.885112042105495e-02 -5.885112042177890e-02 7.23956e-13 1.45982e-11 ----------------------------------------------------------------------------------------------------- 2 Na 1 -7.890296564497687e-02 -7.890296563698662e-02 7.99025e-12 6.19257e-11 2 5.961603273404508e-02 5.961603273389368e-02 1.51400e-13 1.17115e-10 3 1.110933332688134e-01 1.110933332692074e-01 3.93990e-13 1.77164e-11 ----------------------------------------------------------------------------------------------------- 3 Na 1 8.549467217204156e-02 8.549467217058229e-02 1.45926e-12 5.74245e-12 2 5.310195296642699e-02 5.310195295873679e-02 7.69020e-12 1.40725e-10 3 -7.095784738202228e-02 -7.095784738181467e-02 2.07612e-13 3.56231e-10 ----------------------------------------------------------------------------------------------------- 4 Na 1 8.229331286852332e-02 8.229331286733230e-02 1.19102e-12 1.19520e-11 2 1.314679207366312e-01 1.314679207370729e-01 4.41702e-13 1.71403e-11 3 5.566528611672412e-02 5.566528611879112e-02 2.06701e-12 1.89426e-11 ----------------------------------------------------------------------------------------------------- 5 Na 1 4.253724955063064e-02 4.253724955324813e-02 2.61749e-12 1.99325e-12 2 1.543947621102212e-02 1.543947620972225e-02 1.29988e-12 1.29877e-10 3 4.105052911417539e-02 4.105052911307373e-02 1.10166e-12 2.87517e-12 ----------------------------------------------------------------------------------------------------- 6 Na 1 -6.492259968495744e-02 -6.492259968517691e-02 2.19477e-13 4.41505e-12 2 5.140330843222184e-02 5.140330843185591e-02 3.65923e-13 6.65720e-12 3 6.973315287022079e-02 6.973315286965985e-02 5.60940e-13 1.02600e-11 ----------------------------------------------------------------------------------------------------- 7 Na 1 5.578117863252717e-02 5.578117863112940e-02 1.39777e-12 2.09382e-10 2 -1.410858493429500e-01 -1.410858493505265e-01 7.57641e-12 6.06285e-11 3 -1.782065271059801e-01 -1.782065271020542e-01 3.92589e-12 3.46339e-11 ----------------------------------------------------------------------------------------------------- 8 Na 1 -1.577779960114141e-01 -1.577779960138223e-01 2.40813e-12 2.72625e-11 2 -1.566793250013116e-01 -1.566793250000572e-01 1.25439e-12 4.42566e-10 * 3 -8.320326448219965e-02 -8.320326448065658e-02 1.54307e-12 4.44024e-10 * ----------------------------------------------------------------------------------------------------- 9 Na 1 -3.197383816545542e-02 -3.197383816584339e-02 3.87960e-13 1.17284e-10 2 -1.708731084846711e-01 -1.708731084832175e-01 1.45362e-12 1.64086e-11 3 -1.226584738857118e-01 -1.226584738796164e-01 6.09544e-12 5.00465e-12 ----------------------------------------------------------------------------------------------------- 10 Na 1 -6.508396286738211e-02 -6.508396286915728e-02 1.77518e-12 1.58633e-11 2 1.098143802848460e-01 1.098143802888492e-01 4.00323e-12 7.25506e-11 3 -1.011922046256495e-01 -1.011922046262334e-01 5.83977e-13 7.05917e-11 ----------------------------------------------------------------------------------------------------- 11 Na 1 -2.997029336921840e-02 -2.997029336036433e-02 8.85407e-12 2.63893e-10 2 -1.217939008170887e-01 -1.217939008244561e-01 7.36741e-12 1.07114e-11 3 1.511635922412533e-01 1.511635922428434e-01 1.59014e-12 2.84660e-11 ----------------------------------------------------------------------------------------------------- 12 Na 1 3.380517683078206e-02 3.380517683395237e-02 3.17031e-12 5.83752e-12 2 1.225187263649583e-01 1.225187263698711e-01 4.91278e-12 3.99169e-11 3 1.069765325034556e-01 1.069765325024171e-01 1.03856e-12 1.27590e-10 ----------------------------------------------------------------------------------------------------- 13 Na 1 -4.357488957575343e-02 -4.357488958039216e-02 4.63873e-12 5.56369e-10 * 2 -1.801794850333150e-01 -1.801794850403317e-01 7.01667e-12 1.88137e-11 3 -1.883874416449858e-01 -1.883874416475063e-01 2.52051e-12 8.62859e-11 ----------------------------------------------------------------------------------------------------- 14 Na 1 7.055166275222615e-03 7.055166274210738e-03 1.01188e-12 2.58961e-10 2 7.152197803947943e-02 7.152197803649044e-02 2.98900e-12 6.12656e-11 3 -1.043543688558797e-02 -1.043543689219010e-02 6.60213e-12 2.70378e-11 ----------------------------------------------------------------------------------------------------- 15 Na 1 1.745417883108837e-01 1.745417883143267e-01 3.44297e-12 9.84712e-13 2 -1.135933625294134e-01 -1.135933625196080e-01 9.80542e-12 2.21012e-11 3 2.353035663213166e-02 2.353035663775769e-02 5.62603e-12 6.18443e-10 * ----------------------------------------------------------------------------------------------------- 16 Na 1 1.324410919970963e-01 1.324410919916321e-01 5.46418e-12 4.37160e-10 * 2 1.365906092250981e-01 1.365906092230119e-01 2.08619e-12 2.06745e-11 3 6.763025970216932e-02 6.763025970108608e-02 1.08324e-12 1.17884e-10 ----------------------------------------------------------------------------------------------------- 17 Na 1 -8.111662270908419e-02 -8.111662270692716e-02 2.15704e-12 9.10673e-11 2 -5.271496591893619e-02 -5.271496593001125e-02 1.10751e-11 2.06149e-11 3 1.268995029415847e-02 1.268995030326603e-02 9.10756e-12 3.97504e-11 ----------------------------------------------------------------------------------------------------- 18 Na 1 1.910599699914561e-01 1.910599699985942e-01 7.13812e-12 1.75338e-10 2 1.244988696633946e-01 1.244988696491611e-01 1.42335e-11 5.31343e-10 * 3 7.822182476069869e-02 7.822182475133335e-02 9.36534e-12 9.28689e-11 ----------------------------------------------------------------------------------------------------- 19 Na 1 4.287719893024425e-02 4.287719893145269e-02 1.20844e-12 1.50697e-10 2 4.226252066334223e-02 4.226252066620131e-02 2.85908e-12 1.42667e-11 3 -4.595616901954507e-02 -4.595616901900477e-02 5.40297e-13 2.03378e-11 ----------------------------------------------------------------------------------------------------- 20 Na 1 3.644132576124728e-02 3.644132575959268e-02 1.65460e-12 6.64171e-12 2 7.686415446281203e-02 7.686415446509783e-02 2.28580e-12 1.98045e-11 3 -4.351622415537566e-02 -4.351622416428678e-02 8.91113e-12 2.20705e-11 ----------------------------------------------------------------------------------------------------- 21 Na 1 -1.431793410332337e-01 -1.431793410345016e-01 1.26782e-12 1.04073e-11 2 5.942858313166012e-02 5.942858313076724e-02 8.92876e-13 2.33204e-11 3 6.473555891370976e-02 6.473555891527702e-02 1.56726e-12 2.50435e-10 ----------------------------------------------------------------------------------------------------- 22 Na 1 -4.563253540827281e-02 -4.563253540804797e-02 2.24841e-13 1.58354e-11 2 2.033231796866777e-01 2.033231796711374e-01 1.55404e-11 8.31602e-11 3 2.090148321896477e-01 2.090148321885653e-01 1.08241e-12 2.97121e-11 ----------------------------------------------------------------------------------------------------- 23 Na 1 -4.152389481934386e-02 -4.152389482051279e-02 1.16893e-12 1.69523e-10 2 2.750113518068633e-02 2.750113518066291e-02 2.34222e-14 4.33751e-12 3 -2.341258546655968e-02 -2.341258546533776e-02 1.22192e-12 1.46195e-10 ----------------------------------------------------------------------------------------------------- 24 Na 1 3.660251484303470e-02 3.660251484589232e-02 2.85762e-12 5.16464e-12 2 1.276744735583482e-02 1.276744735828917e-02 2.45436e-12 3.18213e-11 3 -1.340737593745733e-01 -1.340737593763792e-01 1.80589e-12 3.01165e-11 ----------------------------------------------------------------------------------------------------- 25 Na 1 -3.265406780697436e-02 -3.265406780522762e-02 1.74673e-12 2.21335e-10 2 -1.097076353798599e-01 -1.097076353807957e-01 9.35779e-13 2.09222e-11 3 5.006398987588496e-02 5.006398987794716e-02 2.06220e-12 2.50910e-10 ----------------------------------------------------------------------------------------------------- 26 Na 1 -1.231063821582379e-01 -1.231063821483935e-01 9.84440e-12 2.99111e-11 2 2.709187737870691e-02 2.709187739261712e-02 1.39102e-11 2.07017e-11 3 -1.140489276276345e-01 -1.140489276279665e-01 3.32054e-13 4.80231e-11 ----------------------------------------------------------------------------------------------------- 27 Na 1 7.365989286137851e-02 7.365989286170499e-02 3.26475e-13 2.71360e-11 2 -2.432898535793415e-01 -2.432898535805308e-01 1.18933e-12 3.53695e-11 3 -5.164276938704089e-02 -5.164276939160603e-02 4.56514e-12 7.79767e-11 ----------------------------------------------------------------------------------------------------- 28 Na 1 -8.796598680038577e-02 -8.796598680335992e-02 2.97415e-12 1.06588e-11 2 9.705433858307014e-02 9.705433858717788e-02 4.10774e-12 2.94303e-12 3 -1.057753479503803e-03 -1.057753487215820e-03 7.71202e-12 1.81853e-10 ----------------------------------------------------------------------------------------------------- 29 Na 1 -7.214523463339198e-02 -7.214523463564400e-02 2.25202e-12 1.76630e-11 2 -1.365991531944740e-01 -1.365991531935830e-01 8.90954e-13 4.66861e-10 * 3 1.166733106399808e-01 1.166733106444641e-01 4.48336e-12 2.66068e-11 ----------------------------------------------------------------------------------------------------- 30 Na 1 -3.601337335752334e-02 -3.601337335538339e-02 2.13995e-12 5.47450e-10 * 2 8.235681757602029e-02 8.235681757570340e-02 3.16885e-13 7.73820e-12 3 5.245669116172734e-02 5.245669116026037e-02 1.46697e-12 3.48714e-11 ----------------------------------------------------------------------------------------------------- 31 Na 1 4.901264588855066e-03 4.901264586199082e-03 2.65598e-12 9.68352e-12 2 -9.798293161365307e-02 -9.798293161515166e-02 1.49859e-12 1.86477e-11 3 -2.187736157465069e-02 -2.187736156314886e-02 1.15018e-11 4.99656e-11 ----------------------------------------------------------------------------------------------------- 32 Na 1 1.005941484591916e-01 1.005941484601051e-01 9.13450e-13 1.26422e-10 2 7.402225592431827e-02 7.402225592267496e-02 1.64331e-12 6.83731e-11 3 3.877866623332419e-02 3.877866623447028e-02 1.14609e-12 1.13606e-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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 7.29094e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Sn | a0 = 4.63365364074707 | (Configuration in file "config-Sn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 3.114096438936068e-01 3.114096438987393e-01 5.13251e-12 2.23310e-10 2 6.124518066853880e-01 6.124518066782478e-01 7.14018e-12 8.27829e-11 3 6.221490802668327e-01 6.221490802682402e-01 1.40754e-12 4.71443e-11 ----------------------------------------------------------------------------------------------------- 2 Sn 1 -4.513340450653189e-01 -4.513340450606469e-01 4.67199e-12 6.35839e-11 2 -7.637799695963338e-01 -7.637799695963170e-01 1.67644e-14 2.68846e-10 3 1.427686329253499e-01 1.427686329329961e-01 7.64627e-12 3.19093e-11 ----------------------------------------------------------------------------------------------------- 3 Sn 1 -1.840754103717973e-01 -1.840754103752478e-01 3.45049e-12 6.89428e-11 2 4.844468716343295e-01 4.844468716339160e-01 4.13503e-13 2.42207e-11 3 1.254835222917124e-01 1.254835222781585e-01 1.35540e-11 2.48297e-11 ----------------------------------------------------------------------------------------------------- 4 Sn 1 9.757746208170881e-02 9.757746208686990e-02 5.16109e-12 7.07684e-10 2 -3.393717735623580e-01 -3.393717735674221e-01 5.06406e-12 2.82062e-10 3 -3.765815987132135e-01 -3.765815987126365e-01 5.76983e-13 4.60222e-11 ----------------------------------------------------------------------------------------------------- 5 Sn 1 -3.268860416416365e-04 -3.268860328204897e-04 8.82115e-12 5.12728e-11 2 6.484963329510804e-01 6.484963329356083e-01 1.54722e-11 4.73164e-11 3 1.059454536111916e+00 1.059454536110520e+00 1.39599e-12 1.05149e-11 ----------------------------------------------------------------------------------------------------- 6 Sn 1 -6.194674913395544e-01 -6.194674913282434e-01 1.13110e-11 1.00795e-09 * 2 2.036878206631371e-02 2.036878206502985e-02 1.28386e-12 5.21029e-10 3 4.530095304690583e-01 4.530095304678060e-01 1.25233e-12 9.63919e-11 ----------------------------------------------------------------------------------------------------- 7 Sn 1 -5.500703366516252e-01 -5.500703366373656e-01 1.42596e-11 2.76814e-10 2 4.976667186985383e-01 4.976667187001973e-01 1.65895e-12 2.66855e-11 3 -4.446980011891027e-01 -4.446980011823734e-01 6.72928e-12 3.58051e-11 ----------------------------------------------------------------------------------------------------- 8 Sn 1 -5.608492752278021e-01 -5.608492752319678e-01 4.16567e-12 7.81176e-11 2 4.038756164239442e-01 4.038756163822715e-01 4.16727e-11 3.97606e-10 3 -1.775121362460710e+00 -1.775121362411459e+00 4.92506e-11 3.69496e-10 ----------------------------------------------------------------------------------------------------- 9 Sn 1 8.249169831306719e-01 8.249169831315036e-01 8.31779e-13 8.16920e-11 2 1.146975467198726e-01 1.146975467097452e-01 1.01274e-11 3.69868e-11 3 7.400425566925134e-01 7.400425566904938e-01 2.01961e-12 7.42787e-11 ----------------------------------------------------------------------------------------------------- 10 Sn 1 -2.553807807510938e-01 -2.553807807411937e-01 9.90008e-12 6.28592e-10 2 -7.378733322082872e-01 -7.378733321994072e-01 8.88001e-12 5.67055e-11 3 8.852760159369527e-01 8.852760159427879e-01 5.83522e-12 5.72044e-11 ----------------------------------------------------------------------------------------------------- 11 Sn 1 4.126987319981125e-01 4.126987319656606e-01 3.24518e-11 9.06376e-11 2 1.619654231981956e-01 1.619654231928556e-01 5.34001e-12 4.10832e-11 3 8.449787777739350e-01 8.449787777693962e-01 4.53881e-12 1.78552e-10 ----------------------------------------------------------------------------------------------------- 12 Sn 1 4.191602848521486e-01 4.191602848644334e-01 1.22848e-11 5.48230e-10 2 -8.910060977508117e-01 -8.910060977325175e-01 1.82943e-11 3.04529e-11 3 -1.701723488760112e-01 -1.701723488840583e-01 8.04709e-12 9.91365e-11 ----------------------------------------------------------------------------------------------------- 13 Sn 1 1.989360021813830e-01 1.989360021922488e-01 1.08658e-11 9.39827e-11 2 3.489207051878033e-01 3.489207051655875e-01 2.22157e-11 1.74242e-10 3 -1.280787726885853e+00 -1.280787726927809e+00 4.19558e-11 7.86551e-11 ----------------------------------------------------------------------------------------------------- 14 Sn 1 -3.814019018676140e-01 -3.814019018634989e-01 4.11515e-12 2.95641e-11 2 -5.010272352210725e-01 -5.010272352308732e-01 9.80072e-12 4.06796e-11 3 4.597267302860992e-01 4.597267302868354e-01 7.36189e-13 1.42100e-11 ----------------------------------------------------------------------------------------------------- 15 Sn 1 1.320296830512331e+00 1.320296830467723e+00 4.46083e-11 2.54561e-10 2 -2.327890145347585e-01 -2.327890145199221e-01 1.48364e-11 1.01693e-10 3 1.958584959293695e-01 1.958584959080606e-01 2.13089e-11 1.78347e-10 ----------------------------------------------------------------------------------------------------- 16 Sn 1 -2.998570975613434e-01 -2.998570975743599e-01 1.30164e-11 4.19939e-10 2 6.684805853310160e-01 6.684805852956300e-01 3.53859e-11 1.65667e-10 3 4.559442133304086e-01 4.559442133705032e-01 4.00945e-11 1.16713e-09 * ----------------------------------------------------------------------------------------------------- 17 Sn 1 8.782723775963790e-01 8.782723776082439e-01 1.18650e-11 1.83820e-11 2 7.735386026349977e-01 7.735386026375325e-01 2.53475e-12 1.12439e-10 3 1.079305426420943e-01 1.079305426520290e-01 9.93471e-12 7.84477e-11 ----------------------------------------------------------------------------------------------------- 18 Sn 1 -4.046443167266502e-01 -4.046443167195974e-01 7.05286e-12 5.24390e-10 2 6.964849268749481e-01 6.964849268737278e-01 1.22036e-12 5.95492e-10 3 -1.032362786551138e+00 -1.032362786554063e+00 2.92544e-12 2.92946e-11 ----------------------------------------------------------------------------------------------------- 19 Sn 1 -1.809606198142291e+00 -1.809606198145601e+00 3.30980e-12 4.74029e-10 2 -6.774344701929693e-01 -6.774344701841272e-01 8.84215e-12 7.53045e-11 3 -7.261632976789639e-02 -7.261632976447287e-02 3.42353e-12 3.15139e-11 ----------------------------------------------------------------------------------------------------- 20 Sn 1 5.203974277300044e-01 5.203974277343507e-01 4.34630e-12 2.94544e-11 2 -1.516247622227626e-01 -1.516247622253561e-01 2.59348e-12 8.18109e-11 3 -8.005293639135060e-01 -8.005293639157754e-01 2.26941e-12 2.53473e-11 ----------------------------------------------------------------------------------------------------- 21 Sn 1 -2.917635991928229e-01 -2.917635991875436e-01 5.27933e-12 4.33581e-11 2 -2.445694275002546e+00 -2.445694274959891e+00 4.26548e-11 1.45846e-09 * 3 1.301893851251191e-01 1.301893850641603e-01 6.09588e-11 1.21881e-09 * ----------------------------------------------------------------------------------------------------- 22 Sn 1 2.048311200216228e+00 2.048311200203667e+00 1.25602e-11 6.78776e-10 2 -3.042232083898050e-01 -3.042232083987481e-01 8.94307e-12 5.98841e-11 3 1.997978601538929e-01 1.997978601354878e-01 1.84051e-11 8.71126e-10 ----------------------------------------------------------------------------------------------------- 23 Sn 1 -7.307752073534369e-01 -7.307752073315674e-01 2.18695e-11 8.59572e-11 2 9.997736242731142e-01 9.997736242776502e-01 4.53593e-12 1.38893e-10 3 -7.957238793808047e-01 -7.957238793813409e-01 5.36238e-13 4.65765e-11 ----------------------------------------------------------------------------------------------------- 24 Sn 1 1.267344811777532e+00 1.267344811783907e+00 6.37490e-12 3.30864e-11 2 1.129841304915030e+00 1.129841304906243e+00 8.78631e-12 1.70174e-10 3 1.507123162701160e+00 1.507123162670760e+00 3.03999e-11 4.61841e-10 ----------------------------------------------------------------------------------------------------- 25 Sn 1 4.172194415779773e-01 4.172194415785984e-01 6.21059e-13 1.64073e-11 2 6.950035072739515e-02 6.950035074166085e-02 1.42657e-11 1.03739e-10 3 3.056078098274452e-01 3.056078098379126e-01 1.04674e-11 4.37576e-11 ----------------------------------------------------------------------------------------------------- 26 Sn 1 -1.196485489196411e+00 -1.196485489295423e+00 9.90124e-11 1.08707e-10 2 1.069490342613522e-01 1.069490342581320e-01 3.22023e-12 4.54428e-11 3 -1.737774857549437e+00 -1.737774857514441e+00 3.49967e-11 1.88485e-10 ----------------------------------------------------------------------------------------------------- 27 Sn 1 -6.086022743800533e-01 -6.086022743782113e-01 1.84197e-12 2.27451e-10 2 -8.366993738917058e-01 -8.366993738855952e-01 6.11056e-12 4.30891e-11 3 -1.121784447173060e-03 -1.121784396446174e-03 5.07269e-11 1.55116e-10 ----------------------------------------------------------------------------------------------------- 28 Sn 1 3.188225582810188e-01 3.188225582904265e-01 9.40775e-12 4.21714e-11 2 -7.484812867991402e-01 -7.484812868163008e-01 1.71606e-11 4.34699e-11 3 -3.474449663762091e-01 -3.474449663834593e-01 7.25014e-12 3.86897e-11 ----------------------------------------------------------------------------------------------------- 29 Sn 1 -1.321605026279050e+00 -1.321605026270219e+00 8.83027e-12 1.15165e-09 * 2 9.628952958162673e-01 9.628952958324126e-01 1.61453e-11 3.88924e-11 3 3.524060703328934e-01 3.524060703772060e-01 4.43126e-11 1.56756e-10 ----------------------------------------------------------------------------------------------------- 30 Sn 1 -1.071316370681211e+00 -1.071316370675958e+00 5.25269e-12 6.33021e-10 2 -8.435490230753322e-01 -8.435490230756186e-01 2.86438e-13 4.97862e-11 3 2.385875625201842e-01 2.385875625199503e-01 2.33896e-13 3.65860e-11 ----------------------------------------------------------------------------------------------------- 31 Sn 1 -4.277178919100005e-01 -4.277178918576411e-01 5.23593e-11 2.08776e-10 2 7.019378709334151e-01 7.019378709482310e-01 1.48159e-11 1.19415e-09 * 3 -5.862296427697232e-01 -5.862296426621023e-01 1.07621e-10 2.34035e-10 ----------------------------------------------------------------------------------------------------- 32 Sn 1 2.129915842910615e+00 2.129915842843833e+00 6.67821e-11 1.32493e-10 2 7.126242311488051e-02 7.126242312860058e-02 1.37201e-11 1.35596e-09 * 3 5.948301635638409e-01 5.948301635888642e-01 2.50233e-11 1.53008e-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 = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 4.52198e-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 = Na Sn | a0 = 4.781581995945453 | (Configuration in file "config-NaSn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 9.180272973529209e-01 9.180272973527044e-01 2.16493e-13 1.45692e-11 2 8.711374991032008e-01 8.711374991105939e-01 7.39309e-12 4.35247e-11 3 8.579913083732670e-01 8.579913083757281e-01 2.46114e-12 1.44516e-10 ----------------------------------------------------------------------------------------------------- 2 Sn 1 1.691634246546562e-01 1.691634246529998e-01 1.65637e-12 3.96622e-12 2 -1.095257783522880e+00 -1.095257783522925e+00 4.48530e-14 2.27225e-11 3 4.430046948683850e-01 4.430046948689850e-01 6.00020e-13 6.98943e-11 ----------------------------------------------------------------------------------------------------- 3 Sn 1 5.215846758013476e-01 5.215846758063344e-01 4.98679e-12 1.42168e-10 2 6.146296314771914e-01 6.146296314746817e-01 2.50966e-12 1.82815e-11 3 -5.003316789666221e-01 -5.003316789647567e-01 1.86540e-12 1.15004e-10 ----------------------------------------------------------------------------------------------------- 4 Sn 1 2.140697485583716e-01 2.140697485596431e-01 1.27146e-12 2.96624e-10 2 -4.959561847430651e-01 -4.959561847573744e-01 1.43093e-11 8.10960e-11 3 1.116169759641820e-01 1.116169759674959e-01 3.31392e-12 5.53372e-10 * ----------------------------------------------------------------------------------------------------- 5 Na 1 -3.503533281179326e-01 -3.503533281232348e-01 5.30220e-12 8.94369e-11 2 3.662988462041482e-01 3.662988462025378e-01 1.61038e-12 2.76694e-11 3 1.432241874176118e-01 1.432241874177589e-01 1.47105e-13 3.77683e-11 ----------------------------------------------------------------------------------------------------- 6 Sn 1 -3.843073498474949e-01 -3.843073498524521e-01 4.95720e-12 1.84383e-11 2 2.437356226787880e-01 2.437356226702461e-01 8.54183e-12 2.18570e-11 3 5.671834583876140e-01 5.671834583863111e-01 1.30285e-12 1.25766e-11 ----------------------------------------------------------------------------------------------------- 7 Na 1 -1.052620103193427e-01 -1.052620103196904e-01 3.47777e-13 9.16130e-12 2 1.266631306360045e-01 1.266631306217815e-01 1.42230e-11 1.82479e-11 3 1.953809801359304e-01 1.953809801282417e-01 7.68866e-12 2.11124e-11 ----------------------------------------------------------------------------------------------------- 8 Sn 1 -2.407775908592696e+00 -2.407775908549243e+00 4.34532e-11 2.53300e-11 2 -2.459481887115687e+00 -2.459481887123394e+00 7.70628e-12 2.46641e-10 3 1.714640768975485e+00 1.714640768968703e+00 6.78169e-12 7.02338e-11 ----------------------------------------------------------------------------------------------------- 9 Na 1 -4.058539790101089e-02 -4.058539789132871e-02 9.68219e-12 7.40481e-11 2 -8.577747010492294e-02 -8.577747011049582e-02 5.57288e-12 3.45280e-11 3 2.100039627113633e-01 2.100039627033529e-01 8.01045e-12 2.54105e-10 ----------------------------------------------------------------------------------------------------- 10 Na 1 -2.584786674379352e-01 -2.584786674399178e-01 1.98258e-12 6.67703e-11 2 1.766968778258964e-01 1.766968778245068e-01 1.38967e-12 3.50374e-10 3 -2.835020040867519e-01 -2.835020040987181e-01 1.19662e-11 8.14671e-12 ----------------------------------------------------------------------------------------------------- 11 Na 1 -2.739962611512115e+00 -2.739962611505392e+00 6.72218e-12 1.06661e-10 2 3.951219202809868e+00 3.951219202802521e+00 7.34612e-12 1.00307e-10 3 -1.289628179713372e+00 -1.289628179696632e+00 1.67399e-11 8.39102e-11 ----------------------------------------------------------------------------------------------------- 12 Sn 1 5.607825411155989e-01 5.607825411154758e-01 1.23124e-13 8.63887e-12 2 -7.212706492699344e-01 -7.212706492736511e-01 3.71669e-12 3.88490e-11 3 1.694187196432833e-01 1.694187196522413e-01 8.95808e-12 1.18967e-11 ----------------------------------------------------------------------------------------------------- 13 Sn 1 2.244117155763403e+00 2.244117155755100e+00 8.30269e-12 7.83511e-11 2 5.033192155166803e+00 5.033192155163279e+00 3.52340e-12 7.51896e-11 3 -2.504205018936463e+00 -2.504205018937419e+00 9.55680e-13 3.03872e-11 ----------------------------------------------------------------------------------------------------- 14 Sn 1 -4.773336451406776e+00 -4.773336451405456e+00 1.31983e-12 3.05462e-10 2 -2.521858974125295e+00 -2.521858974138098e+00 1.28026e-11 9.12417e-11 3 -2.266757556660515e+00 -2.266757556645431e+00 1.50844e-11 4.94640e-11 ----------------------------------------------------------------------------------------------------- 15 Na 1 2.460150755029147e+00 2.460150755033797e+00 4.65006e-12 1.94889e-10 2 -3.158677842662937e+00 -3.158677842660156e+00 2.78089e-12 5.83866e-11 3 4.999223075188170e+00 4.999223075196449e+00 8.27871e-12 8.68763e-09 * ----------------------------------------------------------------------------------------------------- 16 Na 1 7.001433778294895e-01 7.001433778270307e-01 2.45881e-12 3.91099e-11 2 4.592216562053377e-01 4.592216562059766e-01 6.38878e-13 1.04619e-10 3 3.017497811240084e-01 3.017497811150384e-01 8.96999e-12 3.90663e-11 ----------------------------------------------------------------------------------------------------- 17 Sn 1 -1.970962821236345e-01 -1.970962821365817e-01 1.29473e-11 2.15537e-10 2 8.486749611621767e-02 8.486749611117504e-02 5.04263e-12 1.82223e-11 3 2.221101476756730e-02 2.221101476593958e-02 1.62772e-12 3.62894e-11 ----------------------------------------------------------------------------------------------------- 18 Sn 1 3.295334158004542e+00 3.295334158006276e+00 1.73328e-12 6.91820e-11 2 -1.142097844532370e+00 -1.142097844529273e+00 3.09686e-12 1.13340e-10 3 -1.394673774541656e+00 -1.394673774532261e+00 9.39493e-12 4.02278e-11 ----------------------------------------------------------------------------------------------------- 19 Na 1 1.229376529355950e-01 1.229376529502064e-01 1.46114e-11 4.11113e-11 2 -4.489713965519203e-02 -4.489713965349477e-02 1.69725e-12 3.37560e-11 3 -2.747305628200114e-01 -2.747305628124851e-01 7.52631e-12 6.14770e-11 ----------------------------------------------------------------------------------------------------- 20 Na 1 -1.263776642993087e-01 -1.263776643061308e-01 6.82207e-12 5.50848e-11 2 4.893263133672515e-02 4.893263135010486e-02 1.33797e-11 6.32044e-11 3 -2.281783269599742e-01 -2.281783269642292e-01 4.25499e-12 1.34193e-11 ----------------------------------------------------------------------------------------------------- 21 Sn 1 2.443819066814031e-01 2.443819066840341e-01 2.63092e-12 1.44106e-10 2 -2.303206204033078e-01 -2.303206203983952e-01 4.91257e-12 9.04330e-09 * 3 -7.810820859885852e-02 -7.810820860836905e-02 9.51053e-12 7.89492e-11 ----------------------------------------------------------------------------------------------------- 22 Sn 1 4.220643359411582e-01 4.220643359397626e-01 1.39555e-12 2.07952e-11 2 6.344014152452071e-01 6.344014152339655e-01 1.12416e-11 1.97363e-10 3 2.057113682926253e-01 2.057113683011003e-01 8.47505e-12 1.08383e-10 ----------------------------------------------------------------------------------------------------- 23 Sn 1 -2.233340532848491e-02 -2.233340532164878e-02 6.83612e-12 1.60684e-10 2 -4.970172109854499e-01 -4.970172110045214e-01 1.90715e-11 7.65270e-11 3 -1.412471872986528e-01 -1.412471873021836e-01 3.53079e-12 1.71890e-11 ----------------------------------------------------------------------------------------------------- 24 Na 1 -6.552664376841142e-01 -6.552664376872913e-01 3.17713e-12 1.15189e-09 * 2 1.641512770810771e-01 1.641512770897877e-01 8.71064e-12 9.40294e-11 3 8.418557482213007e-03 8.418557483840796e-03 1.62779e-12 5.58344e-11 ----------------------------------------------------------------------------------------------------- 25 Sn 1 2.947930218201616e-01 2.947930218345151e-01 1.43534e-11 6.63946e-10 * 2 2.852295491159416e-01 2.852295491230798e-01 7.13823e-12 6.65866e-11 3 -3.220981095263625e-01 -3.220981095274950e-01 1.13243e-12 5.83825e-11 ----------------------------------------------------------------------------------------------------- 26 Na 1 -4.904454530300703e-01 -4.904454530340118e-01 3.94157e-12 5.64728e-11 2 5.972473345846072e-01 5.972473345197873e-01 6.48199e-11 3.71183e-11 3 -1.058361245042317e+00 -1.058361245036608e+00 5.70810e-12 1.45709e-10 ----------------------------------------------------------------------------------------------------- 27 Na 1 -4.108135499384538e-01 -4.108135499311673e-01 7.28645e-12 4.56596e-11 2 -8.852295076800120e-01 -8.852295076654422e-01 1.45698e-11 8.95140e-10 * 3 5.996009983415476e-01 5.996009983100515e-01 3.14960e-11 2.00723e-10 ----------------------------------------------------------------------------------------------------- 28 Na 1 -3.678975909884912e-01 -3.678975909810330e-01 7.45826e-12 1.41223e-11 2 5.016535957284637e-02 5.016535957415120e-02 1.30482e-12 9.68207e-11 3 1.727912695680625e-01 1.727912695675475e-01 5.14977e-13 2.82394e-11 ----------------------------------------------------------------------------------------------------- 29 Na 1 5.829562713960448e-01 5.829562713759131e-01 2.01317e-11 8.11227e-10 * 2 -6.225051653094739e-01 -6.225051653175345e-01 8.06066e-12 3.24061e-10 3 -5.923667250122929e-01 -5.923667250232761e-01 1.09832e-11 4.42768e-11 ----------------------------------------------------------------------------------------------------- 30 Sn 1 -4.123130394631324e-01 -4.123130394594574e-01 3.67500e-12 3.39814e-11 2 -4.726557255592411e-01 -4.726557255550893e-01 4.15179e-12 3.80756e-11 3 -1.207481292921817e-01 -1.207481292637373e-01 2.84444e-11 2.73350e-11 ----------------------------------------------------------------------------------------------------- 31 Na 1 2.862562136486487e-01 2.862562136294962e-01 1.91526e-11 2.90564e-11 2 5.751439200951707e-02 5.751439200884599e-02 6.71081e-13 6.68922e-11 3 -1.411852177026660e-01 -1.411852177048693e-01 2.20324e-12 3.59563e-10 ----------------------------------------------------------------------------------------------------- 32 Na 1 7.058426114585055e-01 7.058426114540324e-01 4.47309e-12 1.36198e-10 2 6.676999285003915e-01 6.676999285063372e-01 5.94569e-12 2.74045e-11 3 4.739508039173796e-01 4.739508039338041e-01 1.64245e-11 6.63714e-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 = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 3.06094e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.52198e-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 4.52198e-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.