!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 Supported species : In P 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 = In | a0 = 10.375 | (Configuration in file "config-In.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 In 1 -1.670225340315330e+00 -1.670225340314918e+00 4.11671e-13 1.67999e-12 2 -1.734490172986906e+00 -1.734490172986664e+00 2.42029e-13 2.36211e-12 3 -1.893436805960489e+00 -1.893436805960835e+00 3.45945e-13 3.19034e-12 ----------------------------------------------------------------------------------------------------- 2 In 1 -2.837885444301293e-01 -2.837885444312472e-01 1.11788e-12 6.49542e-12 2 1.584496022107116e-01 1.584496022118040e-01 1.09246e-12 3.10572e-10 * 3 -2.737794259040491e+00 -2.737794259039676e+00 8.15348e-13 2.50000e-11 ----------------------------------------------------------------------------------------------------- 3 In 1 1.760691474043337e-01 1.760691474054712e-01 1.13753e-12 2.59359e-12 2 -2.616927319680462e+00 -2.616927319679581e+00 8.80629e-13 1.07097e-11 3 1.563175421465116e-01 1.563175421466037e-01 9.21208e-14 4.50831e-12 ----------------------------------------------------------------------------------------------------- 4 In 1 -2.646862114417219e+00 -2.646862114414309e+00 2.91012e-12 3.24230e-12 2 3.112893119502761e-01 3.112893119516794e-01 1.40332e-12 3.05359e-11 3 3.902695723615940e-01 3.902695723592914e-01 2.30260e-12 3.87260e-11 ----------------------------------------------------------------------------------------------------- 5 In 1 5.855262328901696e-01 5.855262328876499e-01 2.51965e-12 3.67825e-11 2 -2.472510163182832e+00 -2.472510163179811e+00 3.02114e-12 9.03411e-12 3 -1.835175504906575e+00 -1.835175504907190e+00 6.15064e-13 3.95706e-12 ----------------------------------------------------------------------------------------------------- 6 In 1 2.159631577475910e+00 2.159631577476340e+00 4.29878e-13 3.61666e-12 2 -5.319415339084790e-01 -5.319415339090371e-01 5.58109e-13 3.30425e-12 3 -2.300309214895609e+00 -2.300309214894361e+00 1.24789e-12 2.47402e-12 ----------------------------------------------------------------------------------------------------- 7 In 1 2.102930000963428e+00 2.102930000962287e+00 1.14042e-12 2.80442e-12 2 -2.579981096525055e+00 -2.579981096530434e+00 5.37925e-12 5.91927e-12 3 -9.765822192620969e-01 -9.765822192623760e-01 2.79110e-13 5.22482e-12 ----------------------------------------------------------------------------------------------------- 8 In 1 -3.379787893071531e-01 -3.379787893072191e-01 6.60028e-14 4.99084e-12 2 -6.428296054840150e-01 -6.428296054829190e-01 1.09601e-12 2.26685e-12 3 2.430588179915094e-01 2.430588179937594e-01 2.24998e-12 1.15673e-11 ----------------------------------------------------------------------------------------------------- 9 In 1 -1.987304214085648e+00 -1.987304214086771e+00 1.12355e-12 2.18527e-11 2 -1.427262011767540e-01 -1.427262011754730e-01 1.28098e-12 1.10425e-11 3 -2.540906498620656e+00 -2.540906498624244e+00 3.58824e-12 4.76197e-12 ----------------------------------------------------------------------------------------------------- 10 In 1 1.600827658582801e-02 1.600827658613139e-02 3.03382e-13 1.20704e-11 2 2.437411383658671e+00 2.437411383659990e+00 1.31894e-12 6.01741e-12 3 -2.501199375802764e+00 -2.501199375802691e+00 7.23865e-14 1.84786e-12 ----------------------------------------------------------------------------------------------------- 11 In 1 -6.833008904787765e-01 -6.833008904786346e-01 1.41887e-13 5.31752e-12 2 -4.611552705981589e-01 -4.611552705968397e-01 1.31917e-12 2.06613e-12 3 1.542343148131098e-01 1.542343148114927e-01 1.61710e-12 3.47988e-12 ----------------------------------------------------------------------------------------------------- 12 In 1 -2.371080121295789e+00 -2.371080121295984e+00 1.94067e-13 8.08997e-12 2 2.228009589061043e+00 2.228009589061506e+00 4.63629e-13 8.39062e-12 3 4.608166024522388e-01 4.608166024517740e-01 4.64739e-13 7.93987e-12 ----------------------------------------------------------------------------------------------------- 13 In 1 -2.722488153666377e-01 -2.722488153651096e-01 1.52811e-12 5.99715e-12 2 1.693562942619888e-02 1.693562942637370e-02 1.74822e-13 4.87526e-12 3 -3.657106993230445e+00 -3.657106993228639e+00 1.80611e-12 4.13714e-12 ----------------------------------------------------------------------------------------------------- 14 In 1 1.632226174002325e+00 1.632226174001943e+00 3.82583e-13 6.38956e-12 2 2.017030694930056e+00 2.017030694930198e+00 1.42109e-13 1.71081e-11 3 -1.813291014691987e+00 -1.813291014691785e+00 2.02061e-13 2.44733e-11 ----------------------------------------------------------------------------------------------------- 15 In 1 3.461702736036713e+00 3.461702736037588e+00 8.75300e-13 1.44316e-11 2 -2.269677982617350e-01 -2.269677982636887e-01 1.95369e-12 2.94090e-11 3 4.408265303350610e-01 4.408265303347753e-01 2.85771e-13 2.26286e-12 ----------------------------------------------------------------------------------------------------- 16 In 1 1.468624881413280e-01 1.468624881385539e-01 2.77414e-12 3.82808e-12 2 3.508398711219844e+00 3.508398711221433e+00 1.58895e-12 1.90643e-11 3 1.784161260304515e-01 1.784161260293121e-01 1.13942e-12 8.43617e-12 ----------------------------------------------------------------------------------------------------- 17 In 1 -2.557532850927100e+00 -2.557532850923982e+00 3.11795e-12 7.28839e-12 2 -2.153321103532936e+00 -2.153321103532904e+00 3.24185e-14 6.95000e-13 3 -5.895912748825171e-01 -5.895912748822042e-01 3.12861e-13 5.23759e-12 ----------------------------------------------------------------------------------------------------- 18 In 1 2.441468350519781e-01 2.441468350534175e-01 1.43940e-12 2.14939e-13 2 1.902928345391672e-01 1.902928345395032e-01 3.35981e-13 9.56094e-12 3 -1.373262635511530e-01 -1.373262635502450e-01 9.07996e-13 3.27730e-12 ----------------------------------------------------------------------------------------------------- 19 In 1 7.754032923312564e-01 7.754032923307551e-01 5.01266e-13 2.31359e-12 2 -2.389986114263054e+00 -2.389986114260022e+00 3.03224e-12 4.39382e-12 3 2.295229577797534e+00 2.295229577796371e+00 1.16351e-12 1.40741e-11 ----------------------------------------------------------------------------------------------------- 20 In 1 -2.178054834837547e+00 -2.178054834839182e+00 1.63469e-12 4.68336e-11 * 2 7.451620031022002e-01 7.451620031018362e-01 3.63931e-13 7.08900e-12 3 2.344723153306039e+00 2.344723153304734e+00 1.30473e-12 2.53930e-12 ----------------------------------------------------------------------------------------------------- 21 In 1 -4.157507373488000e-01 -4.157507373494019e-01 6.01907e-13 8.71420e-12 2 -2.676287914989484e+00 -2.676287914988506e+00 9.78773e-13 5.38680e-12 3 3.421220722611644e-01 3.421220722599677e-01 1.19676e-12 3.10268e-12 ----------------------------------------------------------------------------------------------------- 22 In 1 2.897604727991298e+00 2.897604727989756e+00 1.54188e-12 8.79874e-12 2 5.773560677544600e-01 5.773560677528760e-01 1.58407e-12 1.49467e-11 3 4.437790496234399e-01 4.437790496223231e-01 1.11683e-12 5.10414e-12 ----------------------------------------------------------------------------------------------------- 23 In 1 1.494729556585969e+00 1.494729556586997e+00 1.02807e-12 4.84235e-12 2 -1.424289738127187e+00 -1.424289738127078e+00 1.09246e-13 2.08211e-12 3 1.726752307781259e+00 1.726752307781756e+00 4.97380e-13 1.65488e-11 ----------------------------------------------------------------------------------------------------- 24 In 1 -2.789397418706802e-01 -2.789397418705606e-01 1.19516e-13 8.99653e-12 2 -2.889024755553032e-01 -2.889024755567210e-01 1.41775e-12 1.55463e-11 3 2.598299014890972e+00 2.598299014892137e+00 1.16529e-12 4.01146e-12 ----------------------------------------------------------------------------------------------------- 25 In 1 -2.865000344868697e+00 -2.865000344866633e+00 2.06413e-12 9.50795e-12 2 -1.105544069987665e-01 -1.105544069984865e-01 2.79998e-13 4.62859e-12 3 -1.495010133053885e-01 -1.495010133062287e-01 8.40245e-13 1.18008e-12 ----------------------------------------------------------------------------------------------------- 26 In 1 -4.646527634782019e-01 -4.646527634784360e-01 2.34091e-13 1.13690e-11 2 3.170659615364647e+00 3.170659615365740e+00 1.09290e-12 2.42566e-11 3 -5.239500078019187e-01 -5.239500078075557e-01 5.63705e-12 5.08948e-12 ----------------------------------------------------------------------------------------------------- 27 In 1 6.458489205464180e-02 6.458489205670853e-02 2.06674e-12 1.52467e-11 2 -1.099323146125876e+00 -1.099323146124003e+00 1.87295e-12 2.73854e-11 3 2.941869085236691e+00 2.941869085235786e+00 9.04166e-13 1.51945e-11 ----------------------------------------------------------------------------------------------------- 28 In 1 -2.257572904825708e+00 -2.257572904828103e+00 2.39497e-12 1.42792e-11 2 1.954622667803972e+00 1.954622667801425e+00 2.54707e-12 8.26006e-12 3 1.511250949319784e+00 1.511250949319955e+00 1.71196e-13 3.29403e-12 ----------------------------------------------------------------------------------------------------- 29 In 1 9.498614523057619e-02 9.498614523178221e-02 1.20602e-12 7.40689e-12 2 -4.765582038324357e-01 -4.765582038229901e-01 9.44561e-12 1.49206e-11 3 4.291869339856730e-01 4.291869339858799e-01 2.06890e-13 1.64145e-11 ----------------------------------------------------------------------------------------------------- 30 In 1 2.221175637573173e+00 2.221175637573495e+00 3.22853e-13 1.49205e-11 2 2.265076541567457e+00 2.265076541567128e+00 3.29070e-13 8.84448e-12 3 4.142611645185541e-01 4.142611645191616e-01 6.07459e-13 7.58421e-12 ----------------------------------------------------------------------------------------------------- 31 In 1 2.435145386835553e+00 2.435145386835443e+00 1.10578e-13 1.08757e-12 2 1.726923043152782e-01 1.726923043143893e-01 8.88872e-13 9.36753e-12 3 2.091665120929219e+00 2.091665120929503e+00 2.84217e-13 1.12865e-11 ----------------------------------------------------------------------------------------------------- 32 In 1 7.615599006989366e-01 7.615599006995369e-01 6.00298e-13 2.48531e-11 2 2.275365308325456e+00 2.275365308328070e+00 2.61346e-12 8.16369e-12 3 2.493092510171284e+00 2.493092510170448e+00 8.36664e-13 1.63838e-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 = 27, direction = 1: |F_model - F_numer| error = ----------------------- = 3.20003e-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. MONOATOMIC STRUCTURE -- Species = P | a0 = 10.375 | (Configuration in file "config-P.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 -1.754331769377914e+00 -1.754331769378548e+00 6.34159e-13 3.85625e-12 2 -1.838636807943692e+00 -1.838636807940912e+00 2.78044e-12 4.66538e-12 3 -1.692469642524107e+00 -1.692469642522761e+00 1.34581e-12 1.21128e-11 ----------------------------------------------------------------------------------------------------- 2 P 1 -5.320356434371550e-01 -5.320356434374943e-01 3.39284e-13 5.41400e-12 2 -1.120458379576149e-01 -1.120458379584318e-01 8.16860e-13 1.31097e-12 3 -3.718495410097451e+00 -3.718495410098738e+00 1.28786e-12 6.33849e-12 ----------------------------------------------------------------------------------------------------- 3 P 1 -3.768138617679564e-01 -3.768138617687984e-01 8.41993e-13 2.78944e-12 2 -4.066526669348066e+00 -4.066526669347752e+00 3.13527e-13 7.14806e-12 3 -4.343907523356139e-02 -4.343907523645228e-02 2.89089e-12 3.25081e-12 ----------------------------------------------------------------------------------------------------- 4 P 1 -3.857629871439438e+00 -3.857629871445075e+00 5.63727e-12 1.90830e-11 2 2.209715525936737e-01 2.209715525932939e-01 3.79835e-13 5.65040e-12 3 -1.987403122359471e-01 -1.987403122393203e-01 3.37322e-12 2.05000e-11 ----------------------------------------------------------------------------------------------------- 5 P 1 -4.519018838992360e-01 -4.519018838975595e-01 1.67655e-12 8.84953e-12 2 -3.165965675460054e+00 -3.165965675460045e+00 9.32587e-15 3.69749e-12 3 -3.378190528437250e+00 -3.378190528435845e+00 1.40510e-12 9.45999e-12 ----------------------------------------------------------------------------------------------------- 6 P 1 3.412309477048353e+00 3.412309477048954e+00 6.00409e-13 3.69926e-12 2 1.070796587538438e+00 1.070796587538270e+00 1.68088e-13 6.45062e-12 3 -3.481615276837543e+00 -3.481615276838224e+00 6.80345e-13 9.45333e-12 ----------------------------------------------------------------------------------------------------- 7 P 1 3.187163942113702e+00 3.187163942113399e+00 3.02869e-13 5.41700e-12 2 -3.947583519876337e+00 -3.947583519882715e+00 6.37845e-12 1.58864e-11 3 1.064098187994352e+00 1.064098187998884e+00 4.53215e-12 1.69753e-12 ----------------------------------------------------------------------------------------------------- 8 P 1 -3.576446230185825e-01 -3.576446230169937e-01 1.58873e-12 6.40754e-12 2 5.252839737672678e-01 5.252839737659574e-01 1.31040e-12 9.44511e-12 3 5.266745868108426e-01 5.266745868120459e-01 1.20337e-12 5.06695e-12 ----------------------------------------------------------------------------------------------------- 9 P 1 -2.145864092014134e+00 -2.145864092013693e+00 4.40981e-13 8.52740e-12 2 5.362279606877866e-01 5.362279606876291e-01 1.57430e-13 3.15192e-12 3 -1.901114576729491e+00 -1.901114576729303e+00 1.87406e-13 1.91402e-13 ----------------------------------------------------------------------------------------------------- 10 P 1 -4.270715893237064e-01 -4.270715893229057e-01 8.00693e-13 8.32989e-12 2 1.861044902288787e+00 1.861044902288759e+00 2.84217e-14 1.03901e-11 3 -2.064534330592444e+00 -2.064534330591832e+00 6.11511e-13 6.23324e-12 ----------------------------------------------------------------------------------------------------- 11 P 1 -4.815805651356251e-01 -4.815805651355238e-01 1.01252e-13 1.97895e-11 2 1.151292194559797e+00 1.151292194559967e+00 1.69642e-13 6.89959e-12 3 -1.143659463572842e+00 -1.143659463570880e+00 1.96199e-12 2.52107e-11 ----------------------------------------------------------------------------------------------------- 12 P 1 -2.079914370863607e+00 -2.079914370863770e+00 1.62537e-13 1.00719e-11 2 1.954153309184386e+00 1.954153309183924e+00 4.62075e-13 2.96163e-12 3 -3.952684050566676e-01 -3.952684050575654e-01 8.97782e-13 3.56981e-12 ----------------------------------------------------------------------------------------------------- 13 P 1 5.110488571663754e-01 5.110488571671373e-01 7.61946e-13 1.66585e-11 2 1.015092355713324e+00 1.015092355713297e+00 2.73115e-14 2.71860e-11 3 -3.125472979083675e+00 -3.125472979084591e+00 9.16156e-13 2.28457e-11 ----------------------------------------------------------------------------------------------------- 14 P 1 1.457420105206754e+00 1.457420105206040e+00 7.13873e-13 1.24936e-11 2 1.366541649755688e+00 1.366541649755149e+00 5.38458e-13 3.71547e-12 3 -1.524403687557020e+00 -1.524403687553760e+00 3.25961e-12 1.06422e-11 ----------------------------------------------------------------------------------------------------- 15 P 1 4.000278723981808e+00 4.000278723982073e+00 2.65565e-13 3.76232e-12 2 5.511710303826991e-01 5.511710303820307e-01 6.68354e-13 8.27161e-12 3 -1.888091057598202e+00 -1.888091057598610e+00 4.07896e-13 9.55214e-12 ----------------------------------------------------------------------------------------------------- 16 P 1 3.896444536367067e-01 3.896444536366659e-01 4.08562e-14 9.07258e-12 2 3.195243578393828e+00 3.195243578399814e+00 5.98543e-12 4.40581e-12 3 -1.432248226198147e+00 -1.432248226198438e+00 2.90434e-13 5.33595e-12 ----------------------------------------------------------------------------------------------------- 17 P 1 -2.931050090149808e+00 -2.931050090150120e+00 3.11307e-13 2.84395e-12 2 -2.926296838831558e+00 -2.926296838831750e+00 1.92291e-13 1.42029e-11 3 -7.994598262067720e-04 -7.994598285101657e-04 2.30339e-12 2.73723e-12 ----------------------------------------------------------------------------------------------------- 18 P 1 3.933048712161615e-01 3.933048712129460e-01 3.21554e-12 1.78190e-11 2 -2.004218701019835e-01 -2.004218701039635e-01 1.97997e-12 8.67659e-12 3 3.655382139896076e-01 3.655382139892793e-01 3.28237e-13 4.29612e-12 ----------------------------------------------------------------------------------------------------- 19 P 1 -1.313282507033143e+00 -1.313282507031387e+00 1.75615e-12 6.31029e-12 2 -2.782918616468739e+00 -2.782918616468280e+00 4.58300e-13 6.14264e-12 3 3.843295831428970e+00 3.843295831429873e+00 9.03277e-13 4.22951e-12 ----------------------------------------------------------------------------------------------------- 20 P 1 -2.596151205365082e+00 -2.596151205375281e+00 1.01990e-11 1.37677e-11 2 -3.698132171596520e-01 -3.698132171598811e-01 2.29095e-13 5.58498e-13 3 2.525758367389422e+00 2.525758367389729e+00 3.07310e-13 1.67448e-11 ----------------------------------------------------------------------------------------------------- 21 P 1 8.900030413235206e-01 8.900030413219018e-01 1.61882e-12 1.67293e-11 2 -3.460354672936894e+00 -3.460354672937139e+00 2.45137e-13 4.26454e-11 * 3 -1.307461245168158e+00 -1.307461245167193e+00 9.65228e-13 3.11484e-12 ----------------------------------------------------------------------------------------------------- 22 P 1 3.317505680615501e+00 3.317505680616210e+00 7.09655e-13 1.03686e-11 2 -6.737917510605891e-01 -6.737917510637219e-01 3.13283e-12 1.45506e-11 3 1.032421953792004e+00 1.032421953793743e+00 1.73972e-12 4.99845e-12 ----------------------------------------------------------------------------------------------------- 23 P 1 2.621219327049574e+00 2.621219327049900e+00 3.25073e-13 1.63114e-12 2 -2.095416522994750e+00 -2.095416522984077e+00 1.06737e-11 9.90052e-12 3 2.067162261514783e+00 2.067162261516479e+00 1.69642e-12 4.66871e-12 ----------------------------------------------------------------------------------------------------- 24 P 1 6.165832092882909e-01 6.165832092841153e-01 4.17566e-12 1.77067e-11 2 6.924811646295871e-01 6.924811646399157e-01 1.03286e-11 1.77637e-11 3 3.228625917704850e+00 3.228625917703046e+00 1.80389e-12 9.01945e-12 ----------------------------------------------------------------------------------------------------- 25 P 1 -3.798516613141310e+00 -3.798516613141541e+00 2.31370e-13 2.58908e-11 2 4.261034085734625e-01 4.261034085752963e-01 1.83381e-12 1.08903e-11 3 -4.082922905120429e-01 -4.082922905086426e-01 3.40022e-12 7.02677e-12 ----------------------------------------------------------------------------------------------------- 26 P 1 -3.261414304658072e-01 -3.261414304643273e-01 1.47993e-12 9.17372e-12 2 3.097893962948476e+00 3.097893962951985e+00 3.50964e-12 7.93410e-12 3 8.152134106144127e-01 8.152134106132144e-01 1.19826e-12 9.48719e-12 ----------------------------------------------------------------------------------------------------- 27 P 1 4.763419301062287e-01 4.763419300944369e-01 1.17918e-11 3.62680e-11 2 8.398300699135094e-01 8.398300699082267e-01 5.28266e-12 5.29060e-11 * 3 3.272955482920503e+00 3.272955482918453e+00 2.05036e-12 2.01328e-11 ----------------------------------------------------------------------------------------------------- 28 P 1 -1.742294314399330e+00 -1.742294314398086e+00 1.24389e-12 4.53193e-12 2 2.076826511571961e+00 2.076826511571316e+00 6.45706e-13 8.46390e-12 3 2.036009718073230e+00 2.036009718071497e+00 1.73239e-12 8.15170e-12 ----------------------------------------------------------------------------------------------------- 29 P 1 -1.549248786407394e+00 -1.549248786404174e+00 3.21965e-12 1.59019e-11 2 -4.417766390668938e-01 -4.417766390697984e-01 2.90462e-12 3.48103e-11 3 1.720503733139435e+00 1.720503733144070e+00 4.63474e-12 1.31926e-11 ----------------------------------------------------------------------------------------------------- 30 P 1 3.319935019081842e+00 3.319935019080841e+00 1.00098e-12 3.06288e-12 2 3.473183375930831e+00 3.473183375931327e+00 4.95159e-13 6.53388e-12 3 5.701675400013780e-01 5.701675400005700e-01 8.08020e-13 8.01903e-12 ----------------------------------------------------------------------------------------------------- 31 P 1 2.476649625599293e+00 2.476649625599455e+00 1.61648e-13 1.30886e-11 2 -7.552466353581766e-02 -7.552466353826698e-02 2.44932e-12 2.55229e-12 3 2.152340476586454e+00 2.152340476585810e+00 6.43929e-13 1.77467e-11 ----------------------------------------------------------------------------------------------------- 32 P 1 -3.479350461948819e-01 -3.479350461968783e-01 1.99635e-12 1.13847e-11 2 2.102935714309140e+00 2.102935714311181e+00 2.04148e-12 4.02967e-12 3 2.483530285300513e+00 2.483530285301616e+00 1.10267e-12 4.10516e-12 ----------------------------------------------------------------------------------------------------- * 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 = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 2.88119e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = In P | a0 = 10.375 | (Configuration in file "config-InP.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 1.692830445121023e+00 1.692830445120493e+00 5.29576e-13 2.85683e-12 2 1.038569335888747e-01 1.038569335882931e-01 5.81521e-13 1.25333e-12 3 -3.525295547485847e-01 -3.525295547484769e-01 1.07803e-13 4.50195e-13 ----------------------------------------------------------------------------------------------------- 2 In 1 1.509748609186852e-01 1.509748609186911e-01 5.96745e-15 2.41931e-12 2 -1.148045104252522e+00 -1.148045104252800e+00 2.78222e-13 5.06395e-12 3 -1.161789855287324e+00 -1.161789855287611e+00 2.86882e-13 1.29519e-12 ----------------------------------------------------------------------------------------------------- 3 In 1 -3.418248557306843e+00 -3.418248557306810e+00 3.28626e-14 4.98890e-12 2 -2.580589716342946e-02 -2.580589716315993e-02 2.69527e-13 9.99801e-13 3 8.914518715028105e-01 8.914518715019216e-01 8.88845e-13 4.00557e-12 ----------------------------------------------------------------------------------------------------- 4 P 1 8.341712595095356e-01 8.341712595092803e-01 2.55351e-13 5.65770e-12 2 1.324040624766613e+00 1.324040624766395e+00 2.18492e-13 8.94618e-13 3 -2.943640908194736e+00 -2.943640908194928e+00 1.91402e-13 3.01004e-12 ----------------------------------------------------------------------------------------------------- 5 P 1 -1.246340220520776e+00 -1.246340220520678e+00 9.85878e-14 1.93823e-12 2 6.425349934859886e-01 6.425349934862595e-01 2.70894e-13 7.57172e-13 3 2.211242037645816e+00 2.211242037645516e+00 3.00204e-13 1.43263e-12 ----------------------------------------------------------------------------------------------------- 6 P 1 7.578263510500274e-01 7.578263510501918e-01 1.64424e-13 8.45990e-13 2 -2.002100614742100e+00 -2.002100614741706e+00 3.94351e-13 6.77192e-12 3 4.365541165628251e-01 4.365541165632835e-01 4.58411e-13 1.44595e-12 ----------------------------------------------------------------------------------------------------- 7 In 1 6.456214906896686e-01 6.456214906895352e-01 1.33338e-13 1.02263e-12 2 -5.251857390605013e-01 -5.251857390604908e-01 1.04361e-14 5.44675e-13 3 -2.106059750442653e+00 -2.106059750442649e+00 3.99680e-15 1.71330e-12 ----------------------------------------------------------------------------------------------------- 8 In 1 1.941764009929174e+00 1.941764009931215e+00 2.04148e-12 5.89395e-12 2 2.414854275558167e+00 2.414854275558280e+00 1.13687e-13 3.97371e-12 3 -1.478873994881642e+00 -1.478873994880778e+00 8.63976e-13 5.22449e-12 ----------------------------------------------------------------------------------------------------- 9 In 1 4.758667200123907e-02 4.758667200175615e-02 5.17086e-13 2.20755e-12 2 1.546399353001289e+00 1.546399353001643e+00 3.54605e-13 4.77551e-12 3 1.075859721313574e+00 1.075859721314693e+00 1.11955e-12 5.73097e-12 ----------------------------------------------------------------------------------------------------- 10 P 1 -5.824063995374414e-01 -5.824063995584505e-01 2.10091e-11 8.74549e-08 * 2 -1.034454565125849e+00 -1.034454565154889e+00 2.90401e-11 2.01002e-08 * 3 6.117420058492169e-01 6.117420058370627e-01 1.21542e-11 2.19505e-10 * ----------------------------------------------------------------------------------------------------- 11 In 1 -1.393954543066743e+00 -1.393954543066037e+00 7.06102e-13 2.64615e-11 * 2 9.043336368271442e-02 9.043336368306330e-02 3.48888e-13 6.65024e-13 3 1.216452667219485e+00 1.216452667219578e+00 9.28146e-14 4.45421e-12 ----------------------------------------------------------------------------------------------------- 12 P 1 8.609688334872667e-01 8.609688334882830e-01 1.01630e-12 1.02829e-12 2 -9.655954102436297e-01 -9.655954102440206e-01 3.90910e-13 9.92717e-12 3 8.243222742345713e-01 8.243222742355002e-01 9.28924e-13 5.28588e-12 ----------------------------------------------------------------------------------------------------- 13 P 1 -3.399031632238397e+00 -3.399031632238736e+00 3.38840e-13 3.85159e-12 2 -1.675438296131483e+00 -1.675438296131534e+00 5.17364e-14 2.66054e-12 3 5.535917659274747e-01 5.535917659277508e-01 2.76112e-13 4.68048e-12 ----------------------------------------------------------------------------------------------------- 14 P 1 5.574301657809936e-01 5.574301657804248e-01 5.68767e-13 6.71685e-13 2 2.857924678185878e+00 2.857924678184736e+00 1.14175e-12 2.65743e-12 3 2.619942204589408e-01 2.619942204584378e-01 5.02987e-13 3.77692e-12 ----------------------------------------------------------------------------------------------------- 15 P 1 -2.965000214898710e-01 -2.965000215412139e-01 5.13429e-11 1.15185e-09 * 2 -2.132423204512111e-01 -2.132423204921450e-01 4.09340e-11 5.71251e-09 * 3 4.080004365828166e+00 4.080004365843120e+00 1.49543e-11 2.46729e-10 * ----------------------------------------------------------------------------------------------------- 16 In 1 1.576251387265724e+00 1.576251387265736e+00 1.19904e-14 6.15907e-12 2 -1.999121226889260e+00 -1.999121226888878e+00 3.81029e-13 4.89653e-12 3 -3.130541640813748e+00 -3.130541640813393e+00 3.55271e-13 5.23137e-12 ----------------------------------------------------------------------------------------------------- 17 P 1 -6.063985344810597e-01 -6.063985344810535e-01 6.21725e-15 5.29243e-13 2 -2.754175889417764e+00 -2.754175889418202e+00 4.37872e-13 2.31903e-12 3 -2.329228596696089e+00 -2.329228596695931e+00 1.57208e-13 1.76659e-12 ----------------------------------------------------------------------------------------------------- 18 P 1 5.607151986772056e+00 5.607151986771635e+00 4.20997e-13 1.26121e-12 2 2.369255530143123e-01 2.369255530138761e-01 4.36179e-13 5.46721e-12 3 -2.354899583698845e+00 -2.354899583699213e+00 3.67706e-13 5.73053e-12 ----------------------------------------------------------------------------------------------------- 19 P 1 3.502806393371264e+00 3.502806393371246e+00 1.77636e-14 2.93543e-13 2 -1.232742451996773e+00 -1.232742451996824e+00 5.10703e-14 9.11715e-13 3 1.187756385675261e+00 1.187756385675313e+00 5.19584e-14 3.78919e-12 ----------------------------------------------------------------------------------------------------- 20 P 1 -1.362100710869452e+00 -1.362100710869707e+00 2.54463e-13 3.69038e-13 2 1.756440114678026e+00 1.756440114677817e+00 2.08278e-13 7.35190e-13 3 3.227677615446257e+00 3.227677615446195e+00 6.21725e-14 4.84501e-13 ----------------------------------------------------------------------------------------------------- 21 In 1 -1.828548405972537e+00 -1.828548405971936e+00 6.00187e-13 1.84608e-12 2 -1.313032839064671e+00 -1.313032839064469e+00 2.01172e-13 2.50888e-12 3 2.131319504937450e+00 2.131319504937357e+00 9.32587e-14 9.53371e-12 ----------------------------------------------------------------------------------------------------- 22 In 1 9.648706795612979e-01 9.648706795612867e-01 1.12133e-14 3.07532e-13 2 3.684039769562422e-01 3.684039769570435e-01 8.01303e-13 3.28393e-12 3 -1.301951798280873e+00 -1.301951798280860e+00 1.22125e-14 6.03739e-13 ----------------------------------------------------------------------------------------------------- 23 P 1 -1.360743082868987e+00 -1.360743082869430e+00 4.42757e-13 3.18945e-12 2 1.709182091265614e+00 1.709182091265325e+00 2.89102e-13 3.39728e-13 3 -1.552095985507391e+00 -1.552095985507361e+00 3.04201e-14 4.34142e-12 ----------------------------------------------------------------------------------------------------- 24 In 1 -1.820893378911582e+00 -1.820893378911545e+00 3.77476e-14 3.31291e-13 2 -1.307673985377753e+00 -1.307673985377504e+00 2.48690e-13 8.24985e-12 3 4.040221333944380e-01 4.040221333938673e-01 5.70710e-13 2.15850e-12 ----------------------------------------------------------------------------------------------------- 25 P 1 1.098931437544721e+00 1.098931437544961e+00 2.39142e-13 1.60538e-12 2 4.612040086697383e+00 4.612040086697057e+00 3.25961e-13 2.80842e-12 3 1.574178194613951e+00 1.574178194614437e+00 4.85167e-13 1.34670e-12 ----------------------------------------------------------------------------------------------------- 26 In 1 -1.284537070530662e+00 -1.284537070531739e+00 1.07714e-12 2.62346e-12 2 -2.507498871614061e-01 -2.507498871614484e-01 4.22995e-14 9.77601e-12 3 -1.933143041541286e+00 -1.933143041541258e+00 2.75335e-14 3.61489e-12 ----------------------------------------------------------------------------------------------------- 27 In 1 -1.278774043713356e+00 -1.278774043713634e+00 2.77778e-13 7.43783e-12 2 -3.443150851983347e+00 -3.443150851983302e+00 4.48530e-14 6.92335e-13 3 -1.321774568664703e+00 -1.321774568664952e+00 2.49134e-13 6.44174e-12 ----------------------------------------------------------------------------------------------------- 28 In 1 -2.150380909503145e+00 -2.150380909503060e+00 8.52651e-14 2.90612e-12 2 -1.647809780787798e-01 -1.647809780791589e-01 3.79141e-13 2.12733e-12 3 -3.613908117022862e-01 -3.613908117022978e-01 1.16573e-14 1.04006e-12 ----------------------------------------------------------------------------------------------------- 29 P 1 -3.740693049004666e-01 -3.740693049010295e-01 5.62883e-13 2.49473e-12 2 1.287861336311893e+00 1.287861336312297e+00 4.03677e-13 4.44533e-13 3 1.129875508480470e+00 1.129875508479316e+00 1.15419e-12 2.43205e-12 ----------------------------------------------------------------------------------------------------- 30 In 1 5.694962542472080e-01 5.694962542468631e-01 3.44835e-13 4.97313e-12 2 -3.697820802135161e-01 -3.697820802137807e-01 2.64566e-13 1.18272e-12 3 -1.146274905767053e+00 -1.146274905767246e+00 1.92957e-13 9.34142e-13 ----------------------------------------------------------------------------------------------------- 31 In 1 8.501719527533439e-01 8.501719527536246e-01 2.80664e-13 3.93130e-13 2 7.485906406614804e-01 7.485906406615715e-01 9.11493e-14 1.50291e-12 3 1.058304007960806e+00 1.058304007961075e+00 2.68674e-13 4.76286e-13 ----------------------------------------------------------------------------------------------------- 32 In 1 7.440726359080900e-01 7.440726359079628e-01 1.27232e-13 1.36580e-12 2 7.255901154995191e-01 7.255901154996581e-01 1.39000e-13 1.07359e-12 3 5.978465991756994e-01 5.978465991758539e-01 1.54543e-13 6.88671e-13 ----------------------------------------------------------------------------------------------------- * 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 = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 1.08662e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.88119e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.88119e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.