!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 Supported species : C Fe Mn Si 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 = 3.316676139831543 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 5.486147650228405e-01 5.486147650341801e-01 1.13396e-11 5.18157e-11 2 -3.903779201717011e-01 -3.903779201550401e-01 1.66610e-11 2.56969e-09 * 3 1.926312852538333e+00 1.926312852541328e+00 2.99516e-12 2.00291e-09 * ----------------------------------------------------------------------------------------------------- 2 C 1 2.967978795092405e-01 2.967978795159485e-01 6.70802e-12 2.16761e-10 2 2.259910681495805e+00 2.259910681497488e+00 1.68310e-12 4.46057e-11 3 4.995333221814427e+00 4.995333221823389e+00 8.96172e-12 4.37117e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -9.171009817070361e-01 -9.171009817199810e-01 1.29449e-11 1.92874e-10 2 1.965341883712319e+00 1.965341883702766e+00 9.55347e-12 4.45313e-10 3 -8.528864382736863e-01 -8.528864382664256e-01 7.26064e-12 4.89419e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -2.412627284372297e+00 -2.412627284370629e+00 1.66800e-12 8.95803e-10 2 -1.025026680801938e+00 -1.025026680816724e+00 1.47866e-11 9.71252e-11 3 -4.624125295754699e+00 -4.624125295763261e+00 8.56204e-12 6.69367e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 2.135090174624638e+00 2.135090174613749e+00 1.08886e-11 1.53598e-10 2 -5.411608052384258e+00 -5.411608052357296e+00 2.69624e-11 1.40996e-10 3 -3.898682508042597e+00 -3.898682508011032e+00 3.15654e-11 1.77576e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 5.664224688668300e+00 5.664224688674694e+00 6.39400e-12 2.28321e-10 2 -6.527073577134137e+00 -6.527073577134169e+00 3.28626e-14 1.44043e-10 3 -7.993387624825755e-01 -7.993387624968845e-01 1.43090e-11 4.44320e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -5.593685010346435e+00 -5.593685010358170e+00 1.17355e-11 1.89420e-10 2 8.358437517644075e+00 8.358437517616371e+00 2.77041e-11 2.00355e-10 3 -7.481371043579550e-01 -7.481371044100075e-01 5.20525e-11 6.40329e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -2.204714313976619e+00 -2.204714314033343e+00 5.67235e-11 2.20058e-10 2 5.098513580236948e+00 5.098513580216405e+00 2.05427e-11 1.51039e-10 3 8.568433755887128e+00 8.568433755747957e+00 1.39170e-10 1.50498e-09 * ----------------------------------------------------------------------------------------------------- 9 C 1 5.687862790458404e-01 5.687862790201034e-01 2.57371e-11 3.25472e-10 2 4.803138349323462e-01 4.803138349356806e-01 3.33444e-12 2.64113e-11 3 1.539545347418562e-01 1.539545347660814e-01 2.42253e-11 1.47356e-09 ----------------------------------------------------------------------------------------------------- 10 C 1 2.278208632401837e+00 2.278208632401873e+00 3.59712e-14 5.24222e-10 2 4.905261377581361e+00 4.905261377581339e+00 2.22045e-14 1.08950e-10 3 -1.603287235269738e+00 -1.603287235275638e+00 5.89973e-12 1.80772e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -1.158560480499593e+00 -1.158560480536343e+00 3.67499e-11 4.85225e-10 2 1.835393445161571e+00 1.835393445148686e+00 1.28850e-11 1.46868e-09 3 4.070099616549378e+00 4.070099616562445e+00 1.30669e-11 3.29265e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -1.481939867415252e+00 -1.481939867418391e+00 3.13949e-12 1.86599e-10 2 2.187362492514694e-01 2.187362492378197e-01 1.36497e-11 1.68414e-10 3 1.321178813267882e+00 1.321178813246841e+00 2.10414e-11 6.71778e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 8.575421291519225e+00 8.575421291474168e+00 4.50573e-11 3.90681e-10 2 1.533002722489711e+01 1.533002722492582e+01 2.87113e-11 5.49358e-10 3 7.352046146586146e+00 7.352046146620839e+00 3.46931e-11 1.09474e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 2.696642459685854e+00 2.696642459740086e+00 5.42326e-11 3.27615e-10 2 -2.077314555099134e+00 -2.077314555073566e+00 2.55680e-11 2.29549e-10 3 -1.217682698994643e+01 -1.217682698998520e+01 3.87690e-11 1.31077e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 -4.349385846890623e+00 -4.349385846889955e+00 6.67910e-13 6.47741e-10 2 -3.150131412007474e+00 -3.150131411779269e+00 2.28205e-10 7.52109e-10 3 7.203301395839946e+00 7.203301395853336e+00 1.33893e-11 1.26554e-08 * ----------------------------------------------------------------------------------------------------- 16 C 1 -2.045491646853282e+01 -2.045491646854452e+01 1.16991e-11 4.33754e-10 2 -9.370516740181058e+00 -9.370516740166517e+00 1.45413e-11 4.58936e-10 3 -2.896184765860079e+00 -2.896184765900042e+00 3.99636e-11 3.22732e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.115806752599841e-03 -2.115806521132101e-03 2.31468e-10 4.88680e-10 2 2.012110069325118e-01 2.012110069407121e-01 8.20027e-12 2.98090e-10 3 -2.384736188854201e+00 -2.384736188860752e+00 6.55076e-12 1.04454e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 7.945532309825595e+00 7.945532309929319e+00 1.03723e-10 2.58715e-10 2 -3.133875004497505e+00 -3.133875004494036e+00 3.46967e-12 2.15165e-10 3 7.939973634253828e+00 7.939973634264517e+00 1.06883e-11 6.76383e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 -6.306087031425935e+00 -6.306087031429380e+00 3.44524e-12 4.76531e-10 2 -2.117372510057440e+00 -2.117372510014570e+00 4.28702e-11 1.59871e-10 3 1.563744012317220e+00 1.563744012315085e+00 2.13563e-12 3.36397e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -1.255513453766971e+00 -1.255513453741825e+00 2.51459e-11 2.62390e-10 2 -4.141397506124657e-01 -4.141397506096771e-01 2.78866e-12 7.97074e-10 3 7.999826619247061e-01 7.999826619335141e-01 8.80795e-12 2.10966e-09 * ----------------------------------------------------------------------------------------------------- 21 C 1 3.620554798567082e+00 3.620554798557165e+00 9.91651e-12 8.87854e-11 2 -1.886229992409294e+00 -1.886229992383680e+00 2.56133e-11 4.23233e-11 3 2.278497713910462e+00 2.278497713921873e+00 1.14113e-11 3.29146e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 4.748804334136077e+00 4.748804334125979e+00 1.00977e-11 1.37984e-10 2 7.521703144507556e-01 7.521703145351888e-01 8.44332e-11 1.69078e-10 3 -3.569771102653704e+00 -3.569771102657834e+00 4.13047e-12 9.80758e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -7.646004660102868e-01 -7.646004660088831e-01 1.40365e-12 9.58140e-11 2 -4.279306855137892e+00 -4.279306855127575e+00 1.03171e-11 6.91278e-11 3 -1.147746863558101e+00 -1.147746863555440e+00 2.66165e-12 1.22663e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.808193413042976e+00 -1.808193413060052e+00 1.70766e-11 5.31450e-10 2 5.159225024657180e+00 5.159225024658510e+00 1.33049e-12 5.99858e-11 3 -2.436607009274292e+00 -2.436607009217552e+00 5.67404e-11 1.11607e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 5.538080614751714e+00 5.538080614778775e+00 2.70610e-11 2.42397e-10 2 -5.614534699823684e+00 -5.614534699817963e+00 5.72165e-12 3.55796e-10 3 -4.609867614614967e+00 -4.609867614647073e+00 3.21059e-11 7.12319e-12 ----------------------------------------------------------------------------------------------------- 26 C 1 6.319512997624724e+00 6.319512997661204e+00 3.64802e-11 1.20077e-10 2 -4.238759447076864e+00 -4.238759447097804e+00 2.09397e-11 8.24842e-11 3 -1.908212451745374e+00 -1.908212451749998e+00 4.62363e-12 1.44050e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.728301449530735e+00 -4.728301449555816e+00 2.50813e-11 1.45707e-10 2 8.773416878636313e-01 8.773416878801785e-01 1.65472e-11 1.33383e-08 * 3 -5.629051216279469e+00 -5.629051216303673e+00 2.42038e-11 1.46384e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.885962772599722e-01 -2.885962772682266e-01 8.25445e-12 1.10836e-10 2 3.421074547921997e+00 3.421074547922200e+00 2.03393e-13 7.86775e-11 3 1.022802949588257e+01 1.022802949588270e+01 1.35003e-13 2.77041e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.699337455919328e-01 9.699337455808833e-01 1.10495e-11 1.48430e-09 2 -3.167139412268801e+00 -3.167139412407938e+00 1.39136e-10 6.81632e-10 3 -8.103638633153111e+00 -8.103638633163481e+00 1.03704e-11 6.20683e-09 * ----------------------------------------------------------------------------------------------------- 30 C 1 7.534330121727503e+00 7.534330121708388e+00 1.91154e-11 1.94641e-10 2 -8.305362854662259e-01 -8.305362854230254e-01 4.32006e-11 1.01758e-09 3 -1.872467482117504e+00 -1.872467482120472e+00 2.96740e-12 1.42422e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 -3.089599731342620e+00 -3.089599731355658e+00 1.30376e-11 3.75613e-10 2 -9.404560031672871e-02 -9.404560030384093e-02 1.28878e-11 1.62643e-10 3 -1.928434498003782e+00 -1.928434498013374e+00 9.59188e-12 2.03323e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 -2.624597209829631e+00 -2.624597209883204e+00 5.35736e-11 1.45276e-10 2 2.865030118707518e+00 2.865030118713290e+00 5.77227e-12 4.08863e-10 3 2.789114304728384e+00 2.789114304665866e+00 6.25175e-11 1.44078e-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 = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 1.09399e-07 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 = 3.623950958251953 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.351455796131263e+00 1.351455796122696e+00 8.56737e-12 2.48686e-10 2 -8.493765815759621e-02 -8.493765816617330e-02 8.57708e-12 4.45783e-11 3 1.779605916601767e+00 1.779605916653714e+00 5.19467e-11 6.10598e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.273460313330406e+00 -2.273460313329593e+00 8.12683e-13 1.86693e-09 2 -1.422894862545198e+00 -1.422894862544464e+00 7.34302e-13 2.14382e-10 3 -1.528361063750467e+00 -1.528361063750628e+00 1.61204e-13 4.04131e-09 * ----------------------------------------------------------------------------------------------------- 3 Fe 1 -9.111530296609238e-01 -9.111530296559959e-01 4.92795e-12 4.73694e-11 2 1.038770958793041e+01 1.038770958805518e+01 1.24770e-10 3.32307e-10 3 3.379409207979004e-01 3.379409208056455e-01 7.74514e-12 3.34405e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 2.355056112035852e-01 2.355056112061875e-01 2.60231e-12 6.31709e-11 2 -1.158011568641210e+00 -1.158011568630996e+00 1.02138e-11 1.64098e-10 3 3.447354152682210e-01 3.447354152382524e-01 2.99686e-11 4.54600e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -3.805225838120399e-01 -3.805225838235771e-01 1.15372e-11 8.54021e-10 2 5.715771618989750e-02 5.715771619036674e-02 4.69243e-13 1.50815e-09 3 2.533253020316522e+00 2.533253020314723e+00 1.79901e-12 8.60161e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -9.780095306562879e-01 -9.780095306508333e-01 5.45464e-12 1.02299e-10 2 -3.673721938445019e-01 -3.673721938470841e-01 2.58227e-12 7.18874e-11 3 1.749650063727612e+00 1.749650063715416e+00 1.21954e-11 1.00974e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.803998647238609e+00 -1.803998647243122e+00 4.51372e-12 3.29891e-10 2 1.240206534838147e+00 1.240206534844211e+00 6.06404e-12 3.08579e-09 3 -6.321137734491988e-01 -6.321137734515835e-01 2.38465e-12 9.98999e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.891470461442664e+00 1.891470461430131e+00 1.25322e-11 3.35807e-09 * 2 -3.057648284444643e+00 -3.057648284429983e+00 1.46603e-11 2.90374e-10 3 3.040536237645141e+00 3.040536237667630e+00 2.24891e-11 2.85762e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 2.344909279169549e+00 2.344909279125190e+00 4.43583e-11 3.01410e-10 2 1.421305298854523e+00 1.421305298854745e+00 2.21823e-13 9.97740e-11 3 7.178847367371034e-01 7.178847367194559e-01 1.76476e-11 1.35442e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.073081679074799e+00 -1.073081679075929e+00 1.13043e-12 5.16770e-10 2 6.841092928351472e-01 6.841092928110838e-01 2.40634e-11 6.80661e-11 3 2.211192058259361e+00 2.211192058292223e+00 3.28613e-11 1.07388e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -2.641983684589426e+00 -2.641983684598704e+00 9.27747e-12 6.41588e-10 2 -9.358665694411736e-01 -9.358665694365381e-01 4.63551e-12 1.48136e-10 3 2.609588989709328e+00 2.609588989711455e+00 2.12674e-12 1.64302e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.268451270342386e+00 1.268451270352840e+00 1.04545e-11 5.79052e-11 2 -1.336405377151891e+00 -1.336405377139750e+00 1.21414e-11 2.23260e-09 3 -1.015449556311360e+00 -1.015449556317884e+00 6.52389e-12 4.82573e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 3.739563112082053e+00 3.739563112096448e+00 1.43943e-11 9.65241e-11 2 1.398607055458317e+00 1.398607055456115e+00 2.20268e-12 3.28205e-10 3 -2.390219810634950e+00 -2.390219810639852e+00 4.90141e-12 1.27118e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -1.616283126993397e+00 -1.616283126998797e+00 5.40057e-12 1.46795e-09 2 -3.812689573057297e-01 -3.812689572969358e-01 8.79385e-12 7.18083e-11 3 7.738289078535923e-01 7.738289078588825e-01 5.29021e-12 8.19163e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -8.600858818026572e-01 -8.600858818141819e-01 1.15247e-11 9.67228e-10 2 4.163610823418796e-01 4.163610823428905e-01 1.01097e-12 4.90738e-11 3 -8.009879875997055e-01 -8.009879876345255e-01 3.48200e-11 5.71180e-09 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.387518939978258e-01 8.387518939722971e-01 2.55287e-11 1.58339e-10 2 -2.238557194614436e+00 -2.238557194593683e+00 2.07532e-11 2.81442e-11 3 -5.230744351979688e-01 -5.230744353325769e-01 1.34608e-10 8.81092e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 4.024079782396581e+00 4.024079782363095e+00 3.34861e-11 6.20348e-11 2 -3.375676545932387e-01 -3.375676546322986e-01 3.90599e-11 1.87317e-10 3 5.699250510425854e-01 5.699250510004858e-01 4.20995e-11 2.10888e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -6.415344517218710e-01 -6.415344517468990e-01 2.50281e-11 2.37672e-09 2 -1.540923773343209e+00 -1.540923773321338e+00 2.18705e-11 5.23622e-09 * 3 -1.507264824567497e-01 -1.507264825433029e-01 8.65532e-11 9.74228e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.123572830782345e+00 -1.123572830821448e+00 3.91025e-11 1.02946e-09 2 1.420074811383223e+00 1.420074811396215e+00 1.29921e-11 9.60768e-10 3 -2.692492254594749e+00 -2.692492254587411e+00 7.33813e-12 7.99987e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.292678146972334e+00 1.292678146922213e+00 5.01206e-11 2.13693e-10 2 -9.759288639573852e-01 -9.759288639240524e-01 3.33328e-11 1.11973e-10 3 -1.997624958805633e+00 -1.997624958797241e+00 8.39262e-12 8.37325e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 3.493990873666157e-01 3.493990873793723e-01 1.27566e-11 1.98995e-11 2 -1.608287429933005e+00 -1.608287429916946e+00 1.60587e-11 6.13378e-11 3 8.470460209211981e-01 8.470460208113724e-01 1.09826e-10 3.66184e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.139343643878187e+00 2.139343643809135e+00 6.90523e-11 2.44532e-10 2 -1.364521901675143e+00 -1.364521901651017e+00 2.41260e-11 2.25538e-10 3 8.394539902484122e-01 8.394539902809417e-01 3.25295e-11 5.53650e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.132525599875169e+00 -1.132525599877476e+00 2.30660e-12 3.49140e-10 2 1.268839881619945e+00 1.268839881615137e+00 4.80815e-12 1.06302e-10 3 -1.697855835860722e-01 -1.697855835998676e-01 1.37954e-11 3.31455e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.538690067412767e-01 -1.538690067371510e-01 4.12570e-12 3.89883e-11 2 1.005310711452852e-01 1.005310711272807e-01 1.80045e-11 6.57150e-11 3 -5.523254546712445e+00 -5.523254546703225e+00 9.21929e-12 1.80424e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -7.741493472369982e-01 -7.741493472479718e-01 1.09736e-11 4.54703e-11 2 1.854405413425778e-01 1.854405413635975e-01 2.10197e-11 5.17746e-11 3 -6.980018128426378e-02 -6.980018129433012e-02 1.00663e-11 2.54100e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 4.961023634963255e-01 4.961023634908413e-01 5.48422e-12 7.62277e-11 2 -6.708979387902710e-01 -6.708979389919870e-01 2.01716e-10 8.09437e-10 3 -9.033051594495616e-01 -9.033051596310520e-01 1.81490e-10 9.47971e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.159156795959349e+00 1.159156795933145e+00 2.62037e-11 4.68690e-11 2 6.338682801665015e-01 6.338682800946035e-01 7.18980e-11 1.09486e-09 3 1.369653724777162e+00 1.369653724714419e+00 6.27434e-11 6.94748e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 4.523007205120897e-01 4.523007205153166e-01 3.22681e-12 2.40292e-11 2 -5.562403563750107e-01 -5.562403563757247e-01 7.13984e-13 3.37970e-10 3 -1.944741570183996e-01 -1.944741569255582e-01 9.28414e-11 2.64543e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.965550552063035e+00 -1.965550552076979e+00 1.39442e-11 5.74998e-09 * 2 2.529028325672677e+00 2.529028325737497e+00 6.48201e-11 3.90966e-10 3 6.081465409091054e-01 6.081465407879455e-01 1.21160e-10 4.81686e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 -2.077751913443892e+00 -2.077751913450476e+00 6.58407e-12 2.62377e-11 2 -1.564206411211727e+00 -1.564206411170477e+00 4.12503e-11 1.64976e-08 * 3 4.118889741982386e-01 4.118889741895723e-01 8.66629e-12 1.97360e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.844378271165936e+00 -1.844378271162159e+00 3.77698e-12 3.48269e-09 * 2 -2.622789251003588e-01 -2.622789250961878e-01 4.17100e-12 2.25363e-10 3 -7.042665046630554e-01 -7.042665046445417e-01 1.85137e-11 3.00563e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 6.687424852382593e-01 6.687424852089356e-01 2.93237e-11 4.58699e-11 2 -1.879423558652812e+00 -1.879423558639683e+00 1.31288e-11 1.78381e-09 3 -1.448394113498671e+00 -1.448394113484349e+00 1.43219e-11 6.63174e-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 = 18, direction = 3: |F_model - F_numer| error = ----------------------- = 5.74240e-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 = Mn | a0 = 3.692667007446289 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 -1.309905313429324e+00 -1.309905313438638e+00 9.31388e-12 8.81184e-12 2 -1.314645022617791e+00 -1.314645022618060e+00 2.68896e-13 1.29107e-10 3 -1.392585521603371e+00 -1.392585521672596e+00 6.92248e-11 1.14348e-10 ----------------------------------------------------------------------------------------------------- 2 Mn 1 1.517746933694432e+00 1.517746933691164e+00 3.26827e-12 3.55783e-09 * 2 -8.777145441690637e-02 -8.777145439102299e-02 2.58834e-11 5.87607e-11 3 -1.766044293402679e+00 -1.766044293413220e+00 1.05407e-11 1.86467e-09 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -4.358119465236058e+00 -4.358119465207920e+00 2.81384e-11 3.67592e-10 2 -7.207249526621970e+00 -7.207249526642909e+00 2.09388e-11 1.41916e-10 3 -3.869364080055715e+00 -3.869364080158415e+00 1.02700e-10 8.42510e-10 ----------------------------------------------------------------------------------------------------- 4 Mn 1 -2.464057317538410e+00 -2.464057317573569e+00 3.51590e-11 1.70703e-10 2 -5.748412616028016e-01 -5.748412616702611e-01 6.74595e-11 1.82634e-10 3 5.439941519082635e-01 5.439941518875934e-01 2.06701e-11 7.53220e-10 ----------------------------------------------------------------------------------------------------- 5 Mn 1 8.976084544498998e-01 8.976084544142953e-01 3.56045e-11 7.26719e-12 2 -1.525207518730121e+00 -1.525207518776189e+00 4.60676e-11 5.67738e-10 3 -3.281082577875164e+00 -3.281082577736337e+00 1.38827e-10 2.66619e-09 * ----------------------------------------------------------------------------------------------------- 6 Mn 1 5.497743610537776e-01 5.497743610929673e-01 3.91897e-11 1.05199e-10 2 -2.725063170914174e+00 -2.725063170895578e+00 1.85967e-11 4.14523e-10 3 -1.953864648398310e+00 -1.953864648406146e+00 7.83529e-12 5.19182e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 1.235834590733434e+00 1.235834590651571e+00 8.18623e-11 1.84795e-10 2 -9.065108991683490e-01 -9.065108991857552e-01 1.74062e-11 1.39010e-10 3 -1.178603042268332e+00 -1.178603042269018e+00 6.86340e-13 4.07713e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 4.248372080167406e+00 4.248372080199778e+00 3.23723e-11 1.21972e-09 2 6.751400505357998e+00 6.751400505248658e+00 1.09340e-10 3.31291e-10 3 -2.850336652370517e+00 -2.850336652264771e+00 1.05746e-10 9.81197e-11 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -1.601251268934093e+00 -1.601251268955933e+00 2.18401e-11 2.36541e-10 2 -1.749117436077950e+00 -1.749117436071225e+00 6.72440e-12 1.41316e-10 3 -4.602916472007983e+00 -4.602916471999302e+00 8.68106e-12 1.08632e-10 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -4.190516682723521e+00 -4.190516682720176e+00 3.34488e-12 2.08581e-10 2 5.323422043110638e+00 5.323422043073964e+00 3.66738e-11 1.41407e-10 3 -4.942464914698494e+00 -4.942464914750087e+00 5.15925e-11 2.67395e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -5.054325051379202e-01 -5.054325051336578e-01 4.26237e-12 2.08785e-09 * 2 -4.033593888791457e+00 -4.033593888744990e+00 4.64668e-11 1.69948e-10 3 4.479397920015228e+00 4.479397919972497e+00 4.27312e-11 6.13685e-10 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -1.873637090869080e+00 -1.873637090933810e+00 6.47296e-11 9.37212e-10 2 3.580847289347709e+00 3.580847289337965e+00 9.74376e-12 1.03653e-08 * 3 3.759860766233206e+00 3.759860766249092e+00 1.58860e-11 6.94027e-11 ----------------------------------------------------------------------------------------------------- 13 Mn 1 2.767869045807610e+00 2.767869045865589e+00 5.79790e-11 3.55924e-08 * 2 -3.697769435085868e+00 -3.697769435115040e+00 2.91713e-11 8.82170e-11 3 -3.629161139267340e+00 -3.629161139285397e+00 1.80571e-11 1.01957e-09 ----------------------------------------------------------------------------------------------------- 14 Mn 1 8.900303686052911e-01 8.900303686011749e-01 4.11615e-12 3.82374e-11 2 9.180597465773171e-01 9.180597465777280e-01 4.10894e-13 1.46061e-11 3 -5.539556847260380e-01 -5.539556847331913e-01 7.15339e-12 1.43099e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 1.274806545702698e+00 1.274806545631280e+00 7.14186e-11 1.25485e-10 2 1.232849911490390e+00 1.232849911457159e+00 3.32314e-11 7.34765e-10 3 1.668570181965999e+00 1.668570181953556e+00 1.24438e-11 8.75973e-11 ----------------------------------------------------------------------------------------------------- 16 Mn 1 3.154281510135005e+00 3.154281510138317e+00 3.31246e-12 1.67785e-10 2 4.232213286673641e+00 4.232213286682136e+00 8.49543e-12 2.61959e-10 3 1.838438251509561e+00 1.838438251547877e+00 3.83154e-11 3.98282e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -1.508319936255534e+00 -1.508319936259713e+00 4.17821e-12 2.45379e-10 2 -8.712051343705736e-01 -8.712051343678628e-01 2.71072e-12 8.07695e-11 3 1.368389211230585e+00 1.368389211234868e+00 4.28235e-12 4.88443e-11 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -2.424307112083462e+00 -2.424307112060965e+00 2.24971e-11 6.70959e-09 * 2 4.677914099199827e+00 4.677914098944624e+00 2.55204e-10 5.40577e-10 3 4.178536124601107e+00 4.178536124612719e+00 1.16112e-11 5.03253e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -9.543843366275329e-01 -9.543843366195626e-01 7.97029e-12 1.93532e-10 2 -1.444385017260466e+00 -1.444385017225432e+00 3.50342e-11 3.17528e-11 3 9.712049992325317e-01 9.712049992334826e-01 9.50906e-13 3.62147e-10 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -2.095092902545046e+00 -2.095092902525230e+00 1.98157e-11 2.27720e-10 2 -1.779750066714701e+00 -1.779750066760895e+00 4.61939e-11 2.03291e-10 3 1.332860711362456e+00 1.332860711369951e+00 7.49512e-12 3.50944e-11 ----------------------------------------------------------------------------------------------------- 21 Mn 1 2.293830446088895e+00 2.293830446053294e+00 3.56013e-11 4.56968e-10 2 -3.474324196385474e+00 -3.474324196273387e+00 1.12087e-10 2.96052e-10 3 3.400030017373536e+00 3.400030017343244e+00 3.02922e-11 6.35965e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 1.646296890068864e+00 1.646296890055003e+00 1.38614e-11 2.80270e-10 2 4.257320546951823e-01 4.257320546724575e-01 2.27248e-11 6.75179e-10 3 -1.027730283167376e-01 -1.027730283998559e-01 8.31183e-11 2.67765e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 7.237453402272013e-01 7.237453402083641e-01 1.88372e-11 1.86373e-10 2 -6.527034711992142e-01 -6.527034711977421e-01 1.47216e-12 9.47876e-11 3 1.189386683661670e+00 1.189386683655145e+00 6.52478e-12 1.50325e-10 ----------------------------------------------------------------------------------------------------- 24 Mn 1 8.073250010364146e-01 8.073250010302212e-01 6.19338e-12 3.04913e-10 2 -2.981485890103692e-01 -2.981485889826424e-01 2.77268e-11 1.57070e-10 3 1.600495942010173e+00 1.600495942002840e+00 7.33302e-12 4.31326e-09 * ----------------------------------------------------------------------------------------------------- 25 Mn 1 -1.513738163132160e+00 -1.513738163134042e+00 1.88205e-12 1.17701e-09 2 4.041771046809439e-01 4.041771046616345e-01 1.93094e-11 1.12790e-10 3 -1.263490210045474e+00 -1.263490210065318e+00 1.98435e-11 1.63518e-09 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -6.712785185670579e-01 -6.712785185891789e-01 2.21210e-11 3.13898e-10 2 1.913790864653463e+00 1.913790864682068e+00 2.86051e-11 3.05952e-10 3 -2.357560098865366e+00 -2.357560098791041e+00 7.43250e-11 4.36180e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 2.074877912447672e+00 2.074877912375457e+00 7.22151e-11 2.00632e-10 2 -9.259008910899111e-01 -9.259008910801687e-01 9.74243e-12 1.96531e-10 3 2.630210250333032e+00 2.630210250314848e+00 1.81841e-11 2.31884e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 -2.561672874906180e+00 -2.561672874919178e+00 1.29976e-11 1.31506e-10 2 2.310910360356537e+00 2.310910360347446e+00 9.09139e-12 9.85416e-11 3 1.706229150926194e+00 1.706229150930833e+00 4.63851e-12 2.26298e-10 ----------------------------------------------------------------------------------------------------- 29 Mn 1 -1.616185060050106e+00 -1.616185060016172e+00 3.39340e-11 7.52642e-10 2 -2.384352213992038e+00 -2.384352213929160e+00 6.28781e-11 8.52346e-10 3 -8.743720167888906e-01 -8.743720168134156e-01 2.45249e-11 8.69337e-09 * ----------------------------------------------------------------------------------------------------- 30 Mn 1 3.484116152123540e+00 3.484116152121922e+00 1.61737e-12 4.84572e-11 2 2.055604261331982e+00 2.055604261371176e+00 3.91940e-11 5.75444e-10 3 6.484554741659663e-01 6.484554741204402e-01 4.55260e-11 6.70971e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 1.947449825639451e+00 1.947449825660994e+00 2.15432e-11 2.44134e-10 2 -6.833403154137689e-01 -6.833403154069715e-01 6.79745e-12 1.10110e-10 3 1.218696112891392e+00 1.218696112926979e+00 3.55869e-11 4.83797e-11 ----------------------------------------------------------------------------------------------------- 32 Mn 1 1.339330900538944e-01 1.339330900564889e-01 2.59451e-12 8.13218e-11 2 2.508957981988285e+00 2.508957982013014e+00 2.47291e-11 1.92809e-10 3 2.083818431269508e+00 2.083818431268996e+00 5.12479e-13 1.89345e-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 = 22, direction = 3: |F_model - F_numer| error = ----------------------- = 8.08756e-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 = Si | a0 = 4.324828147888184 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 3.213138638142359e+00 3.213138638140118e+00 2.24087e-12 1.54377e-10 2 6.569432040108651e-01 6.569432040172103e-01 6.34515e-12 7.01543e-10 3 1.790583051066428e+00 1.790583051052961e+00 1.34674e-11 1.30855e-10 ----------------------------------------------------------------------------------------------------- 2 Si 1 -2.170964926907342e+00 -2.170964926865900e+00 4.14424e-11 4.46077e-10 2 1.102036853069001e+00 1.102036853076543e+00 7.54108e-12 1.05027e-10 3 -9.371092333591169e-01 -9.371092333495462e-01 9.57068e-12 7.33513e-11 ----------------------------------------------------------------------------------------------------- 3 Si 1 -4.175656169363183e-01 -4.175656170340126e-01 9.76944e-11 1.70133e-11 2 -7.335937999974331e-01 -7.335938000013680e-01 3.93485e-12 3.86164e-11 3 -2.071371940330488e+00 -2.071371940323676e+00 6.81144e-12 3.24544e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -5.935854320934444e-01 -5.935854321368415e-01 4.33971e-11 7.89723e-11 2 1.449654423215387e+00 1.449654423202073e+00 1.33138e-11 6.16589e-11 3 -1.115286347895588e-01 -1.115286347888291e-01 7.29750e-13 1.07275e-10 ----------------------------------------------------------------------------------------------------- 5 Si 1 1.005808524488022e-02 1.005808524938400e-02 4.50378e-12 7.43525e-11 2 1.610573199096638e-01 1.610573199238949e-01 1.42311e-11 2.36793e-10 3 2.186400163851519e+00 2.186400163900754e+00 4.92348e-11 8.55950e-10 ----------------------------------------------------------------------------------------------------- 6 Si 1 -1.983980843827416e+00 -1.983980843804549e+00 2.28673e-11 1.13883e-10 2 -3.947961735963772e-01 -3.947961736117231e-01 1.53459e-11 1.36542e-10 3 2.900748897847802e+00 2.900748897901359e+00 5.35563e-11 2.44200e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 -1.948047785022106e+00 -1.948047785016365e+00 5.74096e-12 1.93734e-10 2 2.185945969040871e+00 2.185945969042942e+00 2.07123e-12 1.36853e-08 * 3 -4.607432249171908e-01 -4.607432249047866e-01 1.24041e-11 3.31715e-11 ----------------------------------------------------------------------------------------------------- 8 Si 1 3.372195425511545e+00 3.372195425503531e+00 8.01403e-12 6.56422e-11 2 -8.928271805479521e-01 -8.928271805689575e-01 2.10054e-11 2.84368e-10 3 -7.117694355240479e-01 -7.117694355497735e-01 2.57255e-11 3.75453e-10 ----------------------------------------------------------------------------------------------------- 9 Si 1 1.383161301075750e+00 1.383161301077991e+00 2.24065e-12 2.69547e-10 2 6.309543622053212e-01 6.309543622430819e-01 3.77607e-11 1.60895e-09 3 1.336648202154933e+00 1.336648202146779e+00 8.15326e-12 8.76534e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 -2.225499249941426e-02 -2.225499248973846e-02 9.67580e-12 1.42658e-10 2 -1.235699888977854e+00 -1.235699888974853e+00 3.00160e-12 7.32048e-10 3 1.065605936428473e+00 1.065605936425200e+00 3.27360e-12 2.76683e-11 ----------------------------------------------------------------------------------------------------- 11 Si 1 -1.567754480386742e+00 -1.567754480400590e+00 1.38476e-11 6.77061e-11 2 -1.412906639027882e+00 -1.412906639013843e+00 1.40392e-11 1.66954e-09 3 -8.581536180939051e-01 -8.581536180994206e-01 5.51548e-12 1.60390e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 4.152277928416677e-01 4.152277928596376e-01 1.79699e-11 5.37689e-10 2 -1.538232953992369e+00 -1.538232954029568e+00 3.71985e-11 2.71901e-10 3 1.082018856010018e-01 1.082018855812140e-01 1.97878e-11 9.79919e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 1.314652495439741e-01 1.314652495983290e-01 5.43549e-11 1.33044e-10 2 1.688076567064016e+00 1.688076567060062e+00 3.95439e-12 7.99884e-09 * 3 7.305108319594846e-01 7.305108319440791e-01 1.54056e-11 2.04678e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -2.913674310763883e+00 -2.913674310728867e+00 3.50164e-11 8.68061e-12 2 -4.345431378695190e-01 -4.345431378691234e-01 3.95628e-13 1.10446e-10 3 1.766877563713626e+00 1.766877563746980e+00 3.33547e-11 2.15165e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 -2.120094394068359e-01 -2.120094395563551e-01 1.49519e-10 6.42887e-10 2 -3.175568910482945e+00 -3.175568910587273e+00 1.04329e-10 1.40948e-09 3 1.314832783694711e+00 1.314832783794986e+00 1.00275e-10 3.51641e-10 ----------------------------------------------------------------------------------------------------- 16 Si 1 7.957323535648424e-01 7.957323535455680e-01 1.92744e-11 3.33898e-10 2 9.485876311610646e-01 9.485876311237618e-01 3.73028e-11 4.15367e-10 3 -2.872520602837691e+00 -2.872520602858789e+00 2.10982e-11 4.03965e-10 ----------------------------------------------------------------------------------------------------- 17 Si 1 1.838704798802183e+00 1.838704798798842e+00 3.34111e-12 1.13537e-10 2 1.328250912058185e+00 1.328250912059138e+00 9.52571e-13 3.51984e-10 3 5.455766678804521e-01 5.455766678947039e-01 1.42518e-11 1.81335e-10 ----------------------------------------------------------------------------------------------------- 18 Si 1 -5.511005525078073e-01 -5.511005524951154e-01 1.26920e-11 1.50114e-10 2 -1.030346086126841e+00 -1.030346086090446e+00 3.63953e-11 5.70476e-10 3 3.883342543164928e-01 3.883342542857256e-01 3.07672e-11 1.02584e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 6.599849106563310e-02 6.599849109464684e-02 2.90137e-11 3.32271e-11 2 1.709995375639230e+00 1.709995375662398e+00 2.31679e-11 8.84826e-11 3 -1.280564969163438e+00 -1.280564969155004e+00 8.43370e-12 1.41181e-09 ----------------------------------------------------------------------------------------------------- 20 Si 1 1.736123859477184e+00 1.736123859459368e+00 1.78160e-11 1.43753e-10 2 3.916437007294776e-01 3.916437006578662e-01 7.16114e-11 1.21911e-10 3 -1.251220586861845e+00 -1.251220586863532e+00 1.68665e-12 4.13365e-10 ----------------------------------------------------------------------------------------------------- 21 Si 1 5.967239887799352e-01 5.967239887645656e-01 1.53696e-11 4.34028e-10 2 9.223227124981813e-01 9.223227125038317e-01 5.65037e-12 1.03505e-10 3 5.496356516713476e-02 5.496356517907207e-02 1.19373e-11 1.68589e-09 ----------------------------------------------------------------------------------------------------- 22 Si 1 1.570739984023220e+00 1.570739984042212e+00 1.89924e-11 1.27170e-09 2 -1.983905331928962e+00 -1.983905331939523e+00 1.05609e-11 2.25350e-10 3 1.696983519288202e+00 1.696983519285605e+00 2.59681e-12 3.44365e-09 * ----------------------------------------------------------------------------------------------------- 23 Si 1 -1.628736503197022e+00 -1.628736503220797e+00 2.37750e-11 1.07383e-09 2 1.825302654654040e+00 1.825302654663083e+00 9.04321e-12 3.24221e-11 3 -2.515312004949124e+00 -2.515312004941734e+00 7.38964e-12 6.06039e-10 ----------------------------------------------------------------------------------------------------- 24 Si 1 -1.366059305148040e+00 -1.366059305145447e+00 2.59281e-12 1.25033e-09 2 1.228938943267087e-01 1.228938942964183e-01 3.02904e-11 1.42662e-10 3 1.006547548207273e+00 1.006547548222071e+00 1.47979e-11 1.52240e-10 ----------------------------------------------------------------------------------------------------- 25 Si 1 8.870296631385524e-01 8.870296631300558e-01 8.49654e-12 1.47003e-10 2 1.233261803218379e+00 1.233261803218028e+00 3.51053e-13 1.02133e-10 3 3.419813246182660e-01 3.419813246202997e-01 2.03371e-12 9.30543e-11 ----------------------------------------------------------------------------------------------------- 26 Si 1 1.699494894506921e+00 1.699494894553836e+00 4.69149e-11 1.20985e-10 2 6.594388538309506e-01 6.594388538185689e-01 1.23817e-11 9.76748e-10 3 1.439278368277444e+00 1.439278368260319e+00 1.71252e-11 1.25611e-04 * ----------------------------------------------------------------------------------------------------- 27 Si 1 -1.050955158682445e+00 -1.050955158718300e+00 3.58551e-11 1.18965e-10 2 -2.617624060988552e+00 -2.617624060975921e+00 1.26308e-11 1.76001e-10 3 1.043529282415603e+00 1.043529282407140e+00 8.46390e-12 1.01912e-09 ----------------------------------------------------------------------------------------------------- 28 Si 1 9.832812360453828e-01 9.832812360357215e-01 9.66127e-12 3.61942e-11 2 -1.565305803193423e+00 -1.565305803185368e+00 8.05489e-12 2.94215e-10 3 -2.132951883894963e+00 -2.132951883922355e+00 2.73919e-11 2.31739e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 -1.547594146841079e+00 -1.547594146803375e+00 3.77043e-11 5.63558e-11 2 2.305916227728315e+00 2.305916227733062e+00 4.74687e-12 2.27215e-10 3 -1.475437578718198e+00 -1.475437578744399e+00 2.62013e-11 1.96936e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 -1.270574999195612e+00 -1.270574999223126e+00 2.75147e-11 7.22089e-10 2 -1.039292488182600e+00 -1.039292488186934e+00 4.33453e-12 5.32717e-10 3 1.245660403840143e+00 1.245660403848021e+00 7.87748e-12 1.27233e-10 ----------------------------------------------------------------------------------------------------- 31 Si 1 5.311115020373179e-01 5.311115020339676e-01 3.35032e-12 1.33542e-10 2 2.004869096952268e-01 2.004869096995235e-01 4.29665e-12 6.79966e-10 3 -9.206477663213649e-01 -9.206477663938706e-01 7.25057e-11 2.03660e-10 ----------------------------------------------------------------------------------------------------- 32 Si 1 1.467122961415894e-02 1.467122961887089e-02 4.71195e-12 1.21001e-10 2 -1.468126919142175e+00 -1.468126919163652e+00 2.14766e-11 3.60080e-10 3 -3.363932770568060e+00 -3.363932770557571e+00 1.04889e-11 8.67346e-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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 7.05248e-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. MIXED STRUCTURE -- Species = C Fe Mn Si | a0 = 3.9171862248607794 | (Configuration in file "config-CFeMnSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 1.225970275958062e+00 1.225970275867897e+00 9.01645e-11 2.51130e-10 2 -4.255568045320278e+00 -4.255568045299616e+00 2.06617e-11 6.67510e-09 * 3 -4.035404650595817e+00 -4.035404650562309e+00 3.35083e-11 2.31561e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.371721495390872e+00 -5.371721495363155e+00 2.77174e-11 2.62657e-10 2 2.627210736950205e+00 2.627210736961938e+00 1.17328e-11 2.11172e-10 3 2.441746275080751e+00 2.441746275068316e+00 1.24349e-11 3.67635e-10 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -2.744800244773068e+00 -2.744800244901899e+00 1.28831e-10 5.79231e-10 2 -3.574023888789989e+00 -3.574023888835905e+00 4.59162e-11 2.83157e-10 3 2.638273665117491e+00 2.638273665014572e+00 1.02919e-10 3.08655e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -3.679576164453216e+00 -3.679576164438627e+00 1.45888e-11 4.18634e-11 2 1.755925610565152e+00 1.755925610575860e+00 1.07081e-11 4.62518e-08 * 3 5.681529102665578e+00 5.681529102648478e+00 1.70992e-11 4.52961e-09 * ----------------------------------------------------------------------------------------------------- 5 Fe 1 5.295768420602368e+00 5.295768420591647e+00 1.07212e-11 2.12088e-11 2 1.286338775104655e+00 1.286338775107101e+00 2.44627e-12 1.09101e-10 3 -5.198490391047534e+00 -5.198490391073299e+00 2.57643e-11 1.09365e-10 ----------------------------------------------------------------------------------------------------- 6 Mn 1 2.129853964914461e+01 2.129853964908153e+01 6.30784e-11 2.05219e-10 2 -2.667132258609456e+01 -2.667132258633981e+01 2.45247e-10 1.53631e-09 3 3.405943326914361e+00 3.405943326950299e+00 3.59388e-11 1.87595e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 9.759833951526957e+00 9.759833951531316e+00 4.35918e-12 2.07820e-10 2 4.442306340970871e+00 4.442306340963882e+00 6.98908e-12 1.51031e-08 * 3 -3.260867891650306e+00 -3.260867891657595e+00 7.28972e-12 2.78013e-11 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -4.633957209037199e+00 -4.633957208990164e+00 4.70353e-11 4.44146e-10 2 -4.891667288045397e+00 -4.891667288036310e+00 9.08695e-12 1.64161e-09 3 -6.141128736518954e+00 -6.141128736488591e+00 3.03633e-11 4.20834e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 4.856570797081111e+00 4.856570797083474e+00 2.36344e-12 1.63425e-11 2 -1.997022800383510e+00 -1.997022800385941e+00 2.43139e-12 6.42180e-11 3 -2.136838255796865e+00 -2.136838255802527e+00 5.66169e-12 2.60250e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 -2.530128445614371e+00 -2.530128445614139e+00 2.31815e-13 3.13136e-11 2 3.467374119174313e+00 3.467374119182275e+00 7.96208e-12 5.26512e-11 3 -3.818163562628081e+00 -3.818163562635148e+00 7.06724e-12 7.41336e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 3.134407218971722e+00 3.134407218904158e+00 6.75642e-11 2.13122e-10 2 1.394281915397418e+00 1.394281915401696e+00 4.27791e-12 8.13856e-11 3 6.307546302030296e+00 6.307546302018623e+00 1.16733e-11 4.89548e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 1.541220869706401e-01 1.541220869728586e-01 2.21848e-12 4.99431e-11 2 1.742771743526748e+00 1.742771743599373e+00 7.26246e-11 1.51815e-10 3 2.598725422957687e+00 2.598725422949168e+00 8.51985e-12 9.36344e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.112943000213334e+01 -2.112943000203066e+01 1.02677e-10 7.99950e-10 2 3.198389004771972e+01 3.198389004769932e+01 2.03997e-11 1.47869e-09 3 -3.132775758918082e+00 -3.132775758979048e+00 6.09655e-11 5.36783e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -5.696562662076028e-01 -5.696562662100326e-01 2.42983e-12 1.25309e-09 2 -3.509265660421379e+00 -3.509265660430754e+00 9.37517e-12 1.21147e-09 3 4.836284549683678e-01 4.836284549713313e-01 2.96352e-12 1.92504e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.765225099634477e+00 3.765225099657298e+00 2.28213e-11 3.10156e-10 2 8.938476834763369e+00 8.938476834773715e+00 1.03455e-11 3.31914e-08 * 3 -2.551137878290501e+00 -2.551137878299285e+00 8.78364e-12 5.41923e-09 * ----------------------------------------------------------------------------------------------------- 16 C 1 3.201123020648050e+00 3.201123020645174e+00 2.87592e-12 6.32978e-11 2 3.716652257419027e-01 3.716652258184637e-01 7.65610e-11 4.62692e-11 3 6.821127483018024e+00 6.821127482950620e+00 6.74039e-11 3.54127e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 7.631619176500390e-01 7.631619176508465e-01 8.07465e-13 1.15369e-10 2 -8.169568798281617e-01 -8.169568797969213e-01 3.12403e-11 1.85570e-11 3 5.924904285373737e+00 5.924904285364036e+00 9.70068e-12 2.00095e-09 ----------------------------------------------------------------------------------------------------- 18 Si 1 -4.263028601427999e+00 -4.263028601270350e+00 1.57649e-10 1.71466e-10 2 -2.934432937161877e+00 -2.934432937146418e+00 1.54587e-11 6.04786e-10 3 -1.272673354675282e+01 -1.272673354662524e+01 1.27578e-10 6.70774e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 -2.083229561350445e+00 -2.083229561353535e+00 3.08997e-12 2.46495e-10 2 -2.293847481974479e+00 -2.293847481999082e+00 2.46034e-11 1.35643e-10 3 -1.510493916936855e-01 -1.510493916837604e-01 9.92514e-12 2.64317e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 3.565127888387298e-01 3.565127888435262e-01 4.79644e-12 9.38563e-11 2 -3.063384769045012e-01 -3.063384769098565e-01 5.35533e-12 1.35024e-08 * 3 9.152111106821834e-01 9.152111107090396e-01 2.68562e-11 7.66653e-11 ----------------------------------------------------------------------------------------------------- 21 Si 1 -4.452963999253896e-01 -4.452963998893884e-01 3.60013e-11 2.54250e-10 2 6.589070331868387e+00 6.589070331809416e+00 5.89715e-11 2.34826e-10 3 2.221522347091517e+01 2.221522347102503e+01 1.09868e-10 5.00066e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 -6.517175517593370e+00 -6.517175517520367e+00 7.30029e-11 8.09258e-10 2 -1.479672988757900e+01 -1.479672988762133e+01 4.23306e-11 5.57456e-10 3 -9.903067285443878e+00 -9.903067285418521e+00 2.53575e-11 2.15682e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 1.712036793525004e+00 1.712036793523531e+00 1.47371e-12 1.42483e-09 2 3.586159323876804e-01 3.586159323660860e-01 2.15944e-11 8.80790e-12 3 3.603793765287082e-01 3.603793765471020e-01 1.83938e-11 7.28813e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.966750155485466e+00 -1.966750155496938e+00 1.14722e-11 6.68741e-11 2 1.775341986259183e+00 1.775341986251702e+00 7.48179e-12 4.74445e-11 3 2.514976145319267e+00 2.514976145314213e+00 5.05418e-12 1.31343e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.227859622106572e+00 -1.227859622093898e+00 1.26739e-11 1.16893e-10 2 8.809749796812913e-01 8.809749796471679e-01 3.41235e-11 2.86122e-08 * 3 -1.972051597771602e+00 -1.972051597744851e+00 2.67519e-11 3.05069e-08 * ----------------------------------------------------------------------------------------------------- 26 Mn 1 6.163510567173565e-01 6.163510567446548e-01 2.72984e-11 1.18771e-10 2 5.648522643263565e-02 5.648522641688763e-02 1.57480e-11 1.30373e-10 3 -2.078764042081751e+00 -2.078764042142618e+00 6.08664e-11 2.04370e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -2.286619649408464e+01 -2.286619649441976e+01 3.35124e-10 3.78943e-09 * 2 -1.874750731536193e+01 -1.874750731536047e+01 1.45306e-12 8.88690e-10 3 -7.972279622830978e-01 -7.972279622648901e-01 1.82077e-11 1.43263e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -3.097643966525535e+00 -3.097643966556887e+00 3.13518e-11 3.80399e-10 2 1.620494292217530e+00 1.620494292229519e+00 1.19895e-11 6.25786e-11 3 -3.962353023722766e-01 -3.962353023722336e-01 4.29656e-14 1.90638e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 5.734352718489280e+00 5.734352718499761e+00 1.04814e-11 1.01642e-09 2 -1.390961938644581e-01 -1.390961938496495e-01 1.48086e-11 4.24874e-09 * 3 -5.791711996004889e+00 -5.791711996000780e+00 4.10871e-12 8.82343e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 -2.173641453277862e+00 -2.173641453279385e+00 1.52278e-12 1.80500e-10 2 -1.673887198423140e+00 -1.673887198421959e+00 1.18083e-12 2.02396e-10 3 -1.096090069191323e+00 -1.096090069232935e+00 4.16116e-11 1.82206e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.485958298177696e+00 -1.485958298182724e+00 5.02776e-12 9.09288e-11 2 -7.088788151137657e-01 -7.088788151196369e-01 5.87119e-12 6.63236e-12 3 -1.266918000774697e+00 -1.266918000765672e+00 9.02523e-12 1.38385e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.491207410180623e+01 2.491207410164534e+01 1.60888e-10 5.74140e-10 2 1.802532135650537e+01 1.802532135662065e+01 1.15278e-10 9.65169e-10 3 4.145441898244543e+00 4.145441898256476e+00 1.19336e-11 2.14212e-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 = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 2.78799e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.09399e-07 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.09399e-07 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.