!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 5.18159e-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 2.967978795159487e-01 6.70813e-12 2.16761e-10 2 2.259910681495805e+00 2.259910681497489e+00 1.68399e-12 4.46057e-11 3 4.995333221814427e+00 4.995333221823390e+00 8.96350e-12 4.37135e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -9.171009817070361e-01 -9.171009817199812e-01 1.29451e-11 1.92873e-10 2 1.965341883712319e+00 1.965341883702766e+00 9.55347e-12 4.45313e-10 3 -8.528864382736863e-01 -8.528864382664257e-01 7.26053e-12 4.89420e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -2.412627284372297e+00 -2.412627284370630e+00 1.66711e-12 8.95803e-10 2 -1.025026680801938e+00 -1.025026680816725e+00 1.47868e-11 9.71263e-11 3 -4.624125295754699e+00 -4.624125295763264e+00 8.56470e-12 6.69305e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 2.135090174624638e+00 2.135090174613750e+00 1.08877e-11 1.53597e-10 2 -5.411608052384258e+00 -5.411608052357296e+00 2.69615e-11 1.40991e-10 3 -3.898682508042597e+00 -3.898682508011033e+00 3.15645e-11 1.77576e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 5.664224688668300e+00 5.664224688674694e+00 6.39400e-12 2.28321e-10 2 -6.527073577134137e+00 -6.527073577134171e+00 3.46390e-14 1.44043e-10 3 -7.993387624825755e-01 -7.993387624968847e-01 1.43092e-11 4.44320e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -5.593685010346435e+00 -5.593685010358172e+00 1.17373e-11 1.89420e-10 2 8.358437517644075e+00 8.358437517616377e+00 2.76987e-11 2.00350e-10 3 -7.481371043579550e-01 -7.481371044100080e-01 5.20530e-11 6.40330e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -2.204714313976619e+00 -2.204714314033344e+00 5.67244e-11 2.20058e-10 2 5.098513580236948e+00 5.098513580216406e+00 2.05418e-11 1.51040e-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 2.64112e-11 3 1.539545347418562e-01 1.539545347660814e-01 2.42253e-11 1.47356e-09 ----------------------------------------------------------------------------------------------------- 10 C 1 2.278208632401837e+00 2.278208632401873e+00 3.64153e-14 5.24221e-10 2 4.905261377581361e+00 4.905261377581339e+00 2.22045e-14 1.08948e-10 3 -1.603287235269738e+00 -1.603287235275638e+00 5.89995e-12 1.80773e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -1.158560480499593e+00 -1.158560480536344e+00 3.67508e-11 4.85225e-10 2 1.835393445161571e+00 1.835393445148686e+00 1.28850e-11 1.46868e-09 3 4.070099616549378e+00 4.070099616562445e+00 1.30678e-11 3.29264e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -1.481939867415252e+00 -1.481939867418391e+00 3.13927e-12 1.86600e-10 2 2.187362492514694e-01 2.187362492378198e-01 1.36496e-11 1.68413e-10 3 1.321178813267882e+00 1.321178813246841e+00 2.10414e-11 6.71778e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 8.575421291519225e+00 8.575421291474170e+00 4.50555e-11 3.90676e-10 2 1.533002722489711e+01 1.533002722492583e+01 2.87148e-11 5.49358e-10 3 7.352046146586146e+00 7.352046146620840e+00 3.46949e-11 1.09474e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 2.696642459685854e+00 2.696642459740086e+00 5.42326e-11 3.27615e-10 2 -2.077314555099134e+00 -2.077314555073567e+00 2.55675e-11 2.29549e-10 3 -1.217682698994643e+01 -1.217682698998520e+01 3.87725e-11 1.31077e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 -4.349385846890623e+00 -4.349385846889955e+00 6.67910e-13 6.47742e-10 2 -3.150131412007474e+00 -3.150131411779267e+00 2.28207e-10 7.52111e-10 3 7.203301395839946e+00 7.203301395853336e+00 1.33893e-11 1.26554e-08 * ----------------------------------------------------------------------------------------------------- 16 C 1 -2.045491646853282e+01 -2.045491646854453e+01 1.17062e-11 4.33754e-10 2 -9.370516740181058e+00 -9.370516740166519e+00 1.45395e-11 4.58945e-10 3 -2.896184765860079e+00 -2.896184765900043e+00 3.99640e-11 3.22732e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.115806752599841e-03 -2.115806521132104e-03 2.31468e-10 4.88680e-10 2 2.012110069325118e-01 2.012110069407121e-01 8.20030e-12 2.98090e-10 3 -2.384736188854201e+00 -2.384736188860752e+00 6.55076e-12 1.04456e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 7.945532309825595e+00 7.945532309929320e+00 1.03724e-10 2.58719e-10 2 -3.133875004497505e+00 -3.133875004494036e+00 3.46878e-12 2.15165e-10 3 7.939973634253828e+00 7.939973634264520e+00 1.06919e-11 6.76383e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 -6.306087031425935e+00 -6.306087031429382e+00 3.44702e-12 4.76531e-10 2 -2.117372510057440e+00 -2.117372510014570e+00 4.28702e-11 1.59872e-10 3 1.563744012317220e+00 1.563744012315085e+00 2.13540e-12 3.36398e-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 3.620554798557166e+00 9.91562e-12 8.87854e-11 2 -1.886229992409294e+00 -1.886229992383681e+00 2.56128e-11 4.23228e-11 3 2.278497713910462e+00 2.278497713921873e+00 1.14113e-11 3.29148e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 4.748804334136077e+00 4.748804334125982e+00 1.00950e-11 1.37979e-10 2 7.521703144507556e-01 7.521703145351892e-01 8.44337e-11 1.69078e-10 3 -3.569771102653704e+00 -3.569771102657835e+00 4.13136e-12 9.80758e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -7.646004660102868e-01 -7.646004660088833e-01 1.40343e-12 9.58142e-11 2 -4.279306855137892e+00 -4.279306855127575e+00 1.03171e-11 6.91278e-11 3 -1.147746863558101e+00 -1.147746863555440e+00 2.66165e-12 1.22662e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.808193413042976e+00 -1.808193413060052e+00 1.70766e-11 5.31450e-10 2 5.159225024657180e+00 5.159225024658512e+00 1.33227e-12 5.99840e-11 3 -2.436607009274292e+00 -2.436607009217552e+00 5.67395e-11 1.11608e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 5.538080614751714e+00 5.538080614778777e+00 2.70628e-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 6.319512997661206e+00 3.64819e-11 1.20079e-10 2 -4.238759447076864e+00 -4.238759447097804e+00 2.09397e-11 8.24825e-11 3 -1.908212451745374e+00 -1.908212451749999e+00 4.62408e-12 1.44050e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.728301449530735e+00 -4.728301449555818e+00 2.50830e-11 1.45707e-10 2 8.773416878636313e-01 8.773416878801785e-01 1.65472e-11 1.33383e-08 * 3 -5.629051216279469e+00 -5.629051216303674e+00 2.42046e-11 1.46389e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.885962772599722e-01 -2.885962772682267e-01 8.25451e-12 1.10836e-10 2 3.421074547921997e+00 3.421074547922200e+00 2.03837e-13 7.86797e-11 3 1.022802949588257e+01 1.022802949588270e+01 1.36779e-13 2.77039e-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 7.534330121708390e+00 1.91136e-11 1.94641e-10 2 -8.305362854662259e-01 -8.305362854230254e-01 4.32006e-11 1.01758e-09 3 -1.872467482117504e+00 -1.872467482120472e+00 2.96785e-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 9.59233e-12 2.03323e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 -2.624597209829631e+00 -2.624597209883205e+00 5.35745e-11 1.45276e-10 2 2.865030118707518e+00 2.865030118713290e+00 5.77227e-12 4.08863e-10 3 2.789114304728384e+00 2.789114304665867e+00 6.25167e-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 8.56715e-12 2.48687e-10 2 -8.493765815759621e-02 -8.493765816617332e-02 8.57711e-12 4.45782e-11 3 1.779605916601767e+00 1.779605916653714e+00 5.19471e-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 7.33857e-13 2.14382e-10 3 -1.528361063750467e+00 -1.528361063750628e+00 1.61204e-13 4.04131e-09 * ----------------------------------------------------------------------------------------------------- 3 Fe 1 -9.111530296609238e-01 -9.111530296559961e-01 4.92772e-12 4.73694e-11 2 1.038770958793041e+01 1.038770958805519e+01 1.24773e-10 3.32300e-10 3 3.379409207979004e-01 3.379409208056457e-01 7.74530e-12 3.34405e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 2.355056112035852e-01 2.355056112061875e-01 2.60236e-12 6.31710e-11 2 -1.158011568641210e+00 -1.158011568630996e+00 1.02141e-11 1.64099e-10 3 3.447354152682210e-01 3.447354152382525e-01 2.99685e-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 -9.780095306508337e-01 5.45419e-12 1.02299e-10 2 -3.673721938445019e-01 -3.673721938470842e-01 2.58232e-12 7.18874e-11 3 1.749650063727612e+00 1.749650063715417e+00 1.21949e-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 -6.321137734515836e-01 2.38476e-12 9.98993e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.891470461442664e+00 1.891470461430131e+00 1.25322e-11 3.35807e-09 * 2 -3.057648284444643e+00 -3.057648284429984e+00 1.46594e-11 2.90374e-10 3 3.040536237645141e+00 3.040536237667631e+00 2.24900e-11 2.85762e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 2.344909279169549e+00 2.344909279125191e+00 4.43579e-11 3.01411e-10 2 1.421305298854523e+00 1.421305298854746e+00 2.22267e-13 9.97731e-11 3 7.178847367371034e-01 7.178847367194561e-01 1.76473e-11 1.35442e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.073081679074799e+00 -1.073081679075929e+00 1.13065e-12 5.16770e-10 2 6.841092928351472e-01 6.841092928110840e-01 2.40632e-11 6.80657e-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 -9.358665694365383e-01 4.63529e-12 1.48136e-10 3 2.609588989709328e+00 2.609588989711460e+00 2.13207e-12 1.64297e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.268451270342386e+00 1.268451270352841e+00 1.04550e-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 3.739563112096449e+00 1.43952e-11 9.65241e-11 2 1.398607055458317e+00 1.398607055456115e+00 2.20246e-12 3.28204e-10 3 -2.390219810634950e+00 -2.390219810639853e+00 4.90230e-12 1.27118e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -1.616283126993397e+00 -1.616283126998797e+00 5.40057e-12 1.46795e-09 2 -3.812689573057297e-01 -3.812689572969359e-01 8.79380e-12 7.18085e-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 4.163610823428907e-01 1.01108e-12 4.90738e-11 3 -8.009879875997055e-01 -8.009879876345255e-01 3.48200e-11 5.71180e-09 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.387518939978258e-01 8.387518939722972e-01 2.55286e-11 1.58339e-10 2 -2.238557194614436e+00 -2.238557194593683e+00 2.07532e-11 2.81424e-11 3 -5.230744351979688e-01 -5.230744353325771e-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 -3.375676546322987e-01 3.90600e-11 1.87318e-10 3 5.699250510425854e-01 5.699250510004862e-01 4.20992e-11 2.10888e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -6.415344517218710e-01 -6.415344517468993e-01 2.50283e-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 -2.692492254587412e+00 7.33724e-12 7.99987e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.292678146972334e+00 1.292678146922214e+00 5.01201e-11 2.13693e-10 2 -9.759288639573852e-01 -9.759288639240548e-01 3.33304e-11 1.11971e-10 3 -1.997624958805633e+00 -1.997624958797241e+00 8.39262e-12 8.37325e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 3.493990873666157e-01 3.493990873793724e-01 1.27567e-11 1.98994e-11 2 -1.608287429933005e+00 -1.608287429916946e+00 1.60583e-11 6.13378e-11 3 8.470460209211981e-01 8.470460208113725e-01 1.09826e-10 3.66184e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.139343643878187e+00 2.139343643809136e+00 6.90514e-11 2.44531e-10 2 -1.364521901675143e+00 -1.364521901651017e+00 2.41260e-11 2.25538e-10 3 8.394539902484122e-01 8.394539902809430e-01 3.25309e-11 5.53662e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.132525599875169e+00 -1.132525599877476e+00 2.30682e-12 3.49140e-10 2 1.268839881619945e+00 1.268839881615138e+00 4.80771e-12 1.06302e-10 3 -1.697855835860722e-01 -1.697855835998676e-01 1.37954e-11 3.31454e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.538690067412767e-01 -1.538690067371510e-01 4.12564e-12 3.89883e-11 2 1.005310711452852e-01 1.005310711272807e-01 1.80045e-11 6.57151e-11 3 -5.523254546712445e+00 -5.523254546703226e+00 9.21840e-12 1.80423e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -7.741493472369982e-01 -7.741493472479720e-01 1.09738e-11 4.54705e-11 2 1.854405413425778e-01 1.854405413635976e-01 2.10198e-11 5.17746e-11 3 -6.980018128426378e-02 -6.980018129433013e-02 1.00664e-11 2.54100e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 4.961023634963255e-01 4.961023634908415e-01 5.48400e-12 7.62277e-11 2 -6.708979387902710e-01 -6.708979389919872e-01 2.01716e-10 8.09436e-10 3 -9.033051594495616e-01 -9.033051596310522e-01 1.81491e-10 9.47971e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.159156795959349e+00 1.159156795933145e+00 2.62037e-11 4.68694e-11 2 6.338682801665015e-01 6.338682800946035e-01 7.18980e-11 1.09487e-09 3 1.369653724777162e+00 1.369653724714418e+00 6.27438e-11 6.94747e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 4.523007205120897e-01 4.523007205153167e-01 3.22692e-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 3.90964e-10 3 6.081465409091054e-01 6.081465407879455e-01 1.21160e-10 4.81686e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 -2.077751913443892e+00 -2.077751913450475e+00 6.58273e-12 2.62355e-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 -2.622789250961879e-01 4.17089e-12 2.25363e-10 3 -7.042665046630554e-01 -7.042665046445419e-01 1.85135e-11 3.00563e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 6.687424852382593e-01 6.687424852089355e-01 2.93238e-11 4.58698e-11 2 -1.879423558652812e+00 -1.879423558639683e+00 1.31288e-11 1.78381e-09 3 -1.448394113498671e+00 -1.448394113484349e+00 1.43214e-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 9.31433e-12 8.81184e-12 2 -1.314645022617791e+00 -1.314645022618060e+00 2.69118e-13 1.29107e-10 3 -1.392585521603371e+00 -1.392585521672596e+00 6.92246e-11 1.14347e-10 ----------------------------------------------------------------------------------------------------- 2 Mn 1 1.517746933694432e+00 1.517746933691164e+00 3.26827e-12 3.55783e-09 * 2 -8.777145441690637e-02 -8.777145439102302e-02 2.58834e-11 5.87607e-11 3 -1.766044293402679e+00 -1.766044293413221e+00 1.05411e-11 1.86467e-09 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -4.358119465236058e+00 -4.358119465207920e+00 2.81375e-11 3.67588e-10 2 -7.207249526621970e+00 -7.207249526642911e+00 2.09406e-11 1.41916e-10 3 -3.869364080055715e+00 -3.869364080158415e+00 1.02701e-10 8.42510e-10 ----------------------------------------------------------------------------------------------------- 4 Mn 1 -2.464057317538410e+00 -2.464057317573570e+00 3.51599e-11 1.70703e-10 2 -5.748412616028016e-01 -5.748412616702612e-01 6.74596e-11 1.82634e-10 3 5.439941519082635e-01 5.439941518875934e-01 2.06701e-11 7.53220e-10 ----------------------------------------------------------------------------------------------------- 5 Mn 1 8.976084544498998e-01 8.976084544142955e-01 3.56043e-11 7.26719e-12 2 -1.525207518730121e+00 -1.525207518776189e+00 4.60676e-11 5.67737e-10 3 -3.281082577875164e+00 -3.281082577736337e+00 1.38827e-10 2.66619e-09 * ----------------------------------------------------------------------------------------------------- 6 Mn 1 5.497743610537776e-01 5.497743610929675e-01 3.91899e-11 1.05199e-10 2 -2.725063170914174e+00 -2.725063170895578e+00 1.85962e-11 4.14522e-10 3 -1.953864648398310e+00 -1.953864648406147e+00 7.83662e-12 5.19184e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 1.235834590733434e+00 1.235834590651572e+00 8.18616e-11 1.84793e-10 2 -9.065108991683490e-01 -9.065108991857554e-01 1.74064e-11 1.39010e-10 3 -1.178603042268332e+00 -1.178603042269018e+00 6.86784e-13 4.07714e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 4.248372080167406e+00 4.248372080199779e+00 3.23732e-11 1.21972e-09 2 6.751400505357998e+00 6.751400505248657e+00 1.09341e-10 3.31288e-10 3 -2.850336652370517e+00 -2.850336652264770e+00 1.05747e-10 9.81220e-11 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -1.601251268934093e+00 -1.601251268955933e+00 2.18401e-11 2.36540e-10 2 -1.749117436077950e+00 -1.749117436071226e+00 6.72395e-12 1.41316e-10 3 -4.602916472007983e+00 -4.602916471999302e+00 8.68106e-12 1.08629e-10 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -4.190516682723521e+00 -4.190516682720177e+00 3.34399e-12 2.08582e-10 2 5.323422043110638e+00 5.323422043073965e+00 3.66729e-11 1.41402e-10 3 -4.942464914698494e+00 -4.942464914750087e+00 5.15934e-11 2.67422e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -5.054325051379202e-01 -5.054325051336580e-01 4.26215e-12 2.08785e-09 * 2 -4.033593888791457e+00 -4.033593888744990e+00 4.64668e-11 1.69948e-10 3 4.479397920015228e+00 4.479397919972499e+00 4.27294e-11 6.13689e-10 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -1.873637090869080e+00 -1.873637090933810e+00 6.47300e-11 9.37212e-10 2 3.580847289347709e+00 3.580847289337965e+00 9.74376e-12 1.03653e-08 * 3 3.759860766233206e+00 3.759860766249093e+00 1.58868e-11 6.94027e-11 ----------------------------------------------------------------------------------------------------- 13 Mn 1 2.767869045807610e+00 2.767869045865589e+00 5.79790e-11 3.55924e-08 * 2 -3.697769435085868e+00 -3.697769435115041e+00 2.91722e-11 8.82170e-11 3 -3.629161139267340e+00 -3.629161139285398e+00 1.80580e-11 1.01957e-09 ----------------------------------------------------------------------------------------------------- 14 Mn 1 8.900303686052911e-01 8.900303686011751e-01 4.11593e-12 3.82374e-11 2 9.180597465773171e-01 9.180597465777285e-01 4.11338e-13 1.46059e-11 3 -5.539556847260380e-01 -5.539556847331916e-01 7.15361e-12 1.43099e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 1.274806545702698e+00 1.274806545631280e+00 7.14178e-11 1.25484e-10 2 1.232849911490390e+00 1.232849911457159e+00 3.32314e-11 7.34765e-10 3 1.668570181965999e+00 1.668570181953556e+00 1.24434e-11 8.75977e-11 ----------------------------------------------------------------------------------------------------- 16 Mn 1 3.154281510135005e+00 3.154281510138318e+00 3.31335e-12 1.67785e-10 2 4.232213286673641e+00 4.232213286682138e+00 8.49720e-12 2.61958e-10 3 1.838438251509561e+00 1.838438251547877e+00 3.83156e-11 3.98281e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -1.508319936255534e+00 -1.508319936259713e+00 4.17866e-12 2.45379e-10 2 -8.712051343705736e-01 -8.712051343678628e-01 2.71072e-12 8.07695e-11 3 1.368389211230585e+00 1.368389211234869e+00 4.28368e-12 4.88456e-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 4.178536124612718e+00 1.16103e-11 5.03255e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -9.543843366275329e-01 -9.543843366195627e-01 7.97018e-12 1.93531e-10 2 -1.444385017260466e+00 -1.444385017225431e+00 3.50351e-11 3.17542e-11 3 9.712049992325317e-01 9.712049992334829e-01 9.51239e-13 3.62148e-10 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -2.095092902545046e+00 -2.095092902525230e+00 1.98153e-11 2.27721e-10 2 -1.779750066714701e+00 -1.779750066760895e+00 4.61944e-11 2.03291e-10 3 1.332860711362456e+00 1.332860711369947e+00 7.49178e-12 3.50977e-11 ----------------------------------------------------------------------------------------------------- 21 Mn 1 2.293830446088895e+00 2.293830446053295e+00 3.56004e-11 4.56968e-10 2 -3.474324196385474e+00 -3.474324196273388e+00 1.12086e-10 2.96052e-10 3 3.400030017373536e+00 3.400030017343245e+00 3.02913e-11 6.35965e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 1.646296890068864e+00 1.646296890055003e+00 1.38609e-11 2.80270e-10 2 4.257320546951823e-01 4.257320546724576e-01 2.27247e-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 -6.527034711977422e-01 1.47204e-12 9.47880e-11 3 1.189386683661670e+00 1.189386683655145e+00 6.52478e-12 1.50324e-10 ----------------------------------------------------------------------------------------------------- 24 Mn 1 8.073250010364146e-01 8.073250010302214e-01 6.19316e-12 3.04913e-10 2 -2.981485890103692e-01 -2.981485889826425e-01 2.77267e-11 1.57070e-10 3 1.600495942010173e+00 1.600495942002840e+00 7.33302e-12 4.31326e-09 * ----------------------------------------------------------------------------------------------------- 25 Mn 1 -1.513738163132160e+00 -1.513738163134043e+00 1.88249e-12 1.17702e-09 2 4.041771046809439e-01 4.041771046616346e-01 1.93093e-11 1.12790e-10 3 -1.263490210045474e+00 -1.263490210065318e+00 1.98437e-11 1.63518e-09 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -6.712785185670579e-01 -6.712785185891790e-01 2.21211e-11 3.13897e-10 2 1.913790864653463e+00 1.913790864682068e+00 2.86053e-11 3.05952e-10 3 -2.357560098865366e+00 -2.357560098791041e+00 7.43250e-11 4.36180e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 2.074877912447672e+00 2.074877912375458e+00 7.22142e-11 2.00634e-10 2 -9.259008910899111e-01 -9.259008910801689e-01 9.74221e-12 1.96531e-10 3 2.630210250333032e+00 2.630210250314849e+00 1.81832e-11 2.31883e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 -2.561672874906180e+00 -2.561672874919179e+00 1.29985e-11 1.31506e-10 2 2.310910360356537e+00 2.310910360347446e+00 9.09139e-12 9.85425e-11 3 1.706229150926194e+00 1.706229150930833e+00 4.63896e-12 2.26298e-10 ----------------------------------------------------------------------------------------------------- 29 Mn 1 -1.616185060050106e+00 -1.616185060016173e+00 3.39335e-11 7.52643e-10 2 -2.384352213992038e+00 -2.384352213929160e+00 6.28777e-11 8.52345e-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 4.84555e-11 2 2.055604261331982e+00 2.055604261371176e+00 3.91944e-11 5.75442e-10 3 6.484554741659663e-01 6.484554741204402e-01 4.55260e-11 6.70971e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 1.947449825639451e+00 1.947449825660995e+00 2.15437e-11 2.44134e-10 2 -6.833403154137689e-01 -6.833403154069715e-01 6.79745e-12 1.10110e-10 3 1.218696112891392e+00 1.218696112926979e+00 3.55873e-11 4.83793e-11 ----------------------------------------------------------------------------------------------------- 32 Mn 1 1.339330900538944e-01 1.339330900564889e-01 2.59451e-12 8.13217e-11 2 2.508957981988285e+00 2.508957982013015e+00 2.47300e-11 1.92810e-10 3 2.083818431269508e+00 2.083818431268996e+00 5.12923e-13 1.89348e-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 2.24043e-12 1.54375e-10 2 6.569432040108651e-01 6.569432040172103e-01 6.34515e-12 7.01543e-10 3 1.790583051066428e+00 1.790583051052961e+00 1.34670e-11 1.30854e-10 ----------------------------------------------------------------------------------------------------- 2 Si 1 -2.170964926907342e+00 -2.170964926865901e+00 4.14415e-11 4.46077e-10 2 1.102036853069001e+00 1.102036853076543e+00 7.54108e-12 1.05027e-10 3 -9.371092333591169e-01 -9.371092333495464e-01 9.57046e-12 7.33513e-11 ----------------------------------------------------------------------------------------------------- 3 Si 1 -4.175656169363183e-01 -4.175656170340127e-01 9.76945e-11 1.70133e-11 2 -7.335937999974331e-01 -7.335938000013682e-01 3.93507e-12 3.86164e-11 3 -2.071371940330488e+00 -2.071371940323676e+00 6.81144e-12 3.24546e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -5.935854320934444e-01 -5.935854321368417e-01 4.33973e-11 7.89723e-11 2 1.449654423215387e+00 1.449654423202073e+00 1.33138e-11 6.16589e-11 3 -1.115286347895588e-01 -1.115286347888291e-01 7.29722e-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 2.28666e-11 1.13884e-10 2 -3.947961735963772e-01 -3.947961736117232e-01 1.53460e-11 1.36542e-10 3 2.900748897847802e+00 2.900748897901359e+00 5.35567e-11 2.44202e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 -1.948047785022106e+00 -1.948047785016366e+00 5.74052e-12 1.93734e-10 2 2.185945969040871e+00 2.185945969042942e+00 2.07123e-12 1.36853e-08 * 3 -4.607432249171908e-01 -4.607432249047868e-01 1.24040e-11 3.31715e-11 ----------------------------------------------------------------------------------------------------- 8 Si 1 3.372195425511545e+00 3.372195425503532e+00 8.01315e-12 6.56422e-11 2 -8.928271805479521e-01 -8.928271805689577e-01 2.10056e-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 2.24087e-12 2.69549e-10 2 6.309543622053212e-01 6.309543622430819e-01 3.77607e-11 1.60895e-09 3 1.336648202154933e+00 1.336648202146780e+00 8.15303e-12 8.76537e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 -2.225499249941426e-02 -2.225499248973847e-02 9.67579e-12 1.42658e-10 2 -1.235699888977854e+00 -1.235699888974853e+00 3.00160e-12 7.32048e-10 3 1.065605936428473e+00 1.065605936425200e+00 3.27316e-12 2.76674e-11 ----------------------------------------------------------------------------------------------------- 11 Si 1 -1.567754480386742e+00 -1.567754480400590e+00 1.38478e-11 6.77050e-11 2 -1.412906639027882e+00 -1.412906639013843e+00 1.40392e-11 1.66954e-09 3 -8.581536180939051e-01 -8.581536180994208e-01 5.51570e-12 1.60390e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 4.152277928416677e-01 4.152277928596377e-01 1.79700e-11 5.37689e-10 2 -1.538232953992369e+00 -1.538232954029568e+00 3.71985e-11 2.71901e-10 3 1.082018856010018e-01 1.082018855812140e-01 1.97877e-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 7.305108319440792e-01 1.54055e-11 2.04679e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -2.913674310763883e+00 -2.913674310728867e+00 3.50155e-11 8.68061e-12 2 -4.345431378695190e-01 -4.345431378691235e-01 3.95517e-13 1.10446e-10 3 1.766877563713626e+00 1.766877563746981e+00 3.33551e-11 2.15165e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 -2.120094394068359e-01 -2.120094395563552e-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 3.51640e-10 ----------------------------------------------------------------------------------------------------- 16 Si 1 7.957323535648424e-01 7.957323535455683e-01 1.92741e-11 3.33898e-10 2 9.485876311610646e-01 9.485876311237620e-01 3.73026e-11 4.15367e-10 3 -2.872520602837691e+00 -2.872520602858790e+00 2.10991e-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 9.53015e-13 3.51985e-10 3 5.455766678804521e-01 5.455766678947040e-01 1.42519e-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 8.84830e-11 3 -1.280564969163438e+00 -1.280564969155004e+00 8.43348e-12 1.41181e-09 ----------------------------------------------------------------------------------------------------- 20 Si 1 1.736123859477184e+00 1.736123859459369e+00 1.78155e-11 1.43754e-10 2 3.916437007294776e-01 3.916437006578664e-01 7.16113e-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 9.223227125038319e-01 5.65059e-12 1.03505e-10 3 5.496356516713476e-02 5.496356517907207e-02 1.19373e-11 1.68589e-09 ----------------------------------------------------------------------------------------------------- 22 Si 1 1.570739984023220e+00 1.570739984042213e+00 1.89928e-11 1.27170e-09 2 -1.983905331928962e+00 -1.983905331939523e+00 1.05613e-11 2.25352e-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 1.825302654663084e+00 9.04365e-12 3.24216e-11 3 -2.515312004949124e+00 -2.515312004941734e+00 7.38964e-12 6.06039e-10 ----------------------------------------------------------------------------------------------------- 24 Si 1 -1.366059305148040e+00 -1.366059305145447e+00 2.59237e-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 8.870296631300560e-01 8.49631e-12 1.47003e-10 2 1.233261803218379e+00 1.233261803218028e+00 3.50830e-13 1.02131e-10 3 3.419813246182660e-01 3.419813246202998e-01 2.03382e-12 9.30543e-11 ----------------------------------------------------------------------------------------------------- 26 Si 1 1.699494894506921e+00 1.699494894553836e+00 4.69151e-11 1.20986e-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 1.26303e-11 1.76003e-10 3 1.043529282415603e+00 1.043529282407140e+00 8.46345e-12 1.01912e-09 ----------------------------------------------------------------------------------------------------- 28 Si 1 9.832812360453828e-01 9.832812360357218e-01 9.66094e-12 3.61945e-11 2 -1.565305803193423e+00 -1.565305803185368e+00 8.05489e-12 2.94215e-10 3 -2.132951883894963e+00 -2.132951883922356e+00 2.73923e-11 2.31752e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 -1.547594146841079e+00 -1.547594146803375e+00 3.77043e-11 5.63563e-11 2 2.305916227728315e+00 2.305916227733063e+00 4.74776e-12 2.27217e-10 3 -1.475437578718198e+00 -1.475437578744400e+00 2.62017e-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 7.87770e-12 1.27232e-10 ----------------------------------------------------------------------------------------------------- 31 Si 1 5.311115020373179e-01 5.311115020339678e-01 3.35010e-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 -3.363932770557572e+00 1.04881e-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 -5.371721495363157e+00 2.77156e-11 2.62653e-10 2 2.627210736950205e+00 2.627210736961939e+00 1.17337e-11 2.11174e-10 3 2.441746275080751e+00 2.441746275068317e+00 1.24341e-11 3.67637e-10 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -2.744800244773068e+00 -2.744800244901900e+00 1.28832e-10 5.79233e-10 2 -3.574023888789989e+00 -3.574023888835906e+00 4.59166e-11 2.83158e-10 3 2.638273665117491e+00 2.638273665014572e+00 1.02919e-10 3.08657e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -3.679576164453216e+00 -3.679576164438627e+00 1.45892e-11 4.18647e-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 5.295768420591648e+00 1.07194e-11 2.12053e-11 2 1.286338775104655e+00 1.286338775107100e+00 2.44560e-12 1.09100e-10 3 -5.198490391047534e+00 -5.198490391073300e+00 2.57661e-11 1.09365e-10 ----------------------------------------------------------------------------------------------------- 6 Mn 1 2.129853964914461e+01 2.129853964908154e+01 6.30713e-11 2.05219e-10 2 -2.667132258609456e+01 -2.667132258633982e+01 2.45254e-10 1.53631e-09 3 3.405943326914361e+00 3.405943326950300e+00 3.59397e-11 1.87595e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 9.759833951526957e+00 9.759833951531316e+00 4.35918e-12 2.07816e-10 2 4.442306340970871e+00 4.442306340963882e+00 6.98908e-12 1.51031e-08 * 3 -3.260867891650306e+00 -3.260867891657596e+00 7.29061e-12 2.77995e-11 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -4.633957209037199e+00 -4.633957208990162e+00 4.70370e-11 4.44151e-10 2 -4.891667288045397e+00 -4.891667288036312e+00 9.08518e-12 1.64161e-09 3 -6.141128736518954e+00 -6.141128736488593e+00 3.03615e-11 4.20834e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 4.856570797081111e+00 4.856570797083477e+00 2.36611e-12 1.63434e-11 2 -1.997022800383510e+00 -1.997022800385941e+00 2.43139e-12 6.42180e-11 3 -2.136838255796865e+00 -2.136838255802527e+00 5.66169e-12 2.60232e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 -2.530128445614371e+00 -2.530128445614139e+00 2.31815e-13 3.13145e-11 2 3.467374119174313e+00 3.467374119182276e+00 7.96252e-12 5.26517e-11 3 -3.818163562628081e+00 -3.818163562635148e+00 7.06724e-12 7.41336e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 3.134407218971722e+00 3.134407218904159e+00 6.75628e-11 2.13122e-10 2 1.394281915397418e+00 1.394281915401697e+00 4.27813e-12 8.13867e-11 3 6.307546302030296e+00 6.307546302018625e+00 1.16716e-11 4.89544e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 1.541220869706401e-01 1.541220869728581e-01 2.21795e-12 4.99425e-11 2 1.742771743526748e+00 1.742771743599373e+00 7.26250e-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 7.99943e-10 2 3.198389004771972e+01 3.198389004769933e+01 2.03890e-11 1.47872e-09 3 -3.132775758918082e+00 -3.132775758979049e+00 6.09663e-11 5.36782e-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 3.765225099657299e+00 2.28222e-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 3.201123020645175e+00 2.87503e-12 6.32978e-11 2 3.716652257419027e-01 3.716652258184638e-01 7.65611e-11 4.62692e-11 3 6.821127483018024e+00 6.821127482950620e+00 6.74039e-11 3.54127e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 7.631619176500390e-01 7.631619176508467e-01 8.07687e-13 1.15369e-10 2 -8.169568798281617e-01 -8.169568797969212e-01 3.12405e-11 1.85574e-11 3 5.924904285373737e+00 5.924904285364036e+00 9.70068e-12 2.00095e-09 ----------------------------------------------------------------------------------------------------- 18 Si 1 -4.263028601427999e+00 -4.263028601270352e+00 1.57647e-10 1.71466e-10 2 -2.934432937161877e+00 -2.934432937146419e+00 1.54579e-11 6.04786e-10 3 -1.272673354675282e+01 -1.272673354662525e+01 1.27574e-10 6.70770e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 -2.083229561350445e+00 -2.083229561353535e+00 3.09042e-12 2.46493e-10 2 -2.293847481974479e+00 -2.293847481999083e+00 2.46039e-11 1.35642e-10 3 -1.510493916936855e-01 -1.510493916837604e-01 9.92514e-12 2.64317e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 3.565127888387298e-01 3.565127888435263e-01 4.79655e-12 9.38563e-11 2 -3.063384769045012e-01 -3.063384769098565e-01 5.35533e-12 1.35024e-08 * 3 9.152111106821834e-01 9.152111107090397e-01 2.68563e-11 7.66655e-11 ----------------------------------------------------------------------------------------------------- 21 Si 1 -4.452963999253896e-01 -4.452963998893885e-01 3.60011e-11 2.54250e-10 2 6.589070331868387e+00 6.589070331809416e+00 5.89715e-11 2.34826e-10 3 2.221522347091517e+01 2.221522347102504e+01 1.09875e-10 5.00073e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 -6.517175517593370e+00 -6.517175517520369e+00 7.30012e-11 8.09258e-10 2 -1.479672988757900e+01 -1.479672988762133e+01 4.23324e-11 5.57458e-10 3 -9.903067285443878e+00 -9.903067285418524e+00 2.53539e-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 8.80773e-12 3 3.603793765287082e-01 3.603793765471021e-01 1.83939e-11 7.28813e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.966750155485466e+00 -1.966750155496939e+00 1.14730e-11 6.68750e-11 2 1.775341986259183e+00 1.775341986251702e+00 7.48157e-12 4.74452e-11 3 2.514976145319267e+00 2.514976145314213e+00 5.05374e-12 1.31345e-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 6.163510567446550e-01 2.72985e-11 1.18770e-10 2 5.648522643263565e-02 5.648522641688764e-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 -2.286619649441977e+01 3.35131e-10 3.78943e-09 * 2 -1.874750731536193e+01 -1.874750731536048e+01 1.44595e-12 8.88704e-10 3 -7.972279622830978e-01 -7.972279622648907e-01 1.82071e-11 1.43263e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -3.097643966525535e+00 -3.097643966556887e+00 3.13518e-11 3.80401e-10 2 1.620494292217530e+00 1.620494292229519e+00 1.19897e-11 6.25784e-11 3 -3.962353023722766e-01 -3.962353023722337e-01 4.28546e-14 1.90638e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 5.734352718489280e+00 5.734352718499763e+00 1.04832e-11 1.01642e-09 2 -1.390961938644581e-01 -1.390961938496495e-01 1.48086e-11 4.24874e-09 * 3 -5.791711996004889e+00 -5.791711996000782e+00 4.10694e-12 8.82343e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 -2.173641453277862e+00 -2.173641453279386e+00 1.52367e-12 1.80500e-10 2 -1.673887198423140e+00 -1.673887198421959e+00 1.18039e-12 2.02396e-10 3 -1.096090069191323e+00 -1.096090069232935e+00 4.16120e-11 1.82206e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.485958298177696e+00 -1.485958298182724e+00 5.02798e-12 9.09277e-11 2 -7.088788151137657e-01 -7.088788151196371e-01 5.87141e-12 6.63236e-12 3 -1.266918000774697e+00 -1.266918000765672e+00 9.02523e-12 1.38385e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.491207410180623e+01 2.491207410164535e+01 1.60885e-10 5.74151e-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.