!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 5.486147650341797e-01 1.13393e-11 5.18157e-11 2 -3.903779201717011e-01 -3.903779201550403e-01 1.66608e-11 2.56969e-09 * 3 1.926312852538333e+00 1.926312852541329e+00 2.99627e-12 2.00291e-09 * ----------------------------------------------------------------------------------------------------- 2 C 1 2.967978795092405e-01 2.967978795159484e-01 6.70791e-12 2.16761e-10 2 2.259910681495805e+00 2.259910681497487e+00 1.68221e-12 4.46070e-11 3 4.995333221814427e+00 4.995333221823383e+00 8.95639e-12 4.37090e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -9.171009817070361e-01 -9.171009817199804e-01 1.29443e-11 1.92873e-10 2 1.965341883712319e+00 1.965341883702767e+00 9.55258e-12 4.45313e-10 3 -8.528864382736863e-01 -8.528864382664252e-01 7.26108e-12 4.89420e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -2.412627284372297e+00 -2.412627284370627e+00 1.66978e-12 8.95805e-10 2 -1.025026680801938e+00 -1.025026680816724e+00 1.47860e-11 9.71252e-11 3 -4.624125295754699e+00 -4.624125295763259e+00 8.56026e-12 6.69331e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 2.135090174624638e+00 2.135090174613747e+00 1.08904e-11 1.53596e-10 2 -5.411608052384258e+00 -5.411608052357291e+00 2.69669e-11 1.41000e-10 3 -3.898682508042597e+00 -3.898682508011029e+00 3.15681e-11 1.77576e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 5.664224688668300e+00 5.664224688674696e+00 6.39577e-12 2.28320e-10 2 -6.527073577134137e+00 -6.527073577134165e+00 2.84217e-14 1.44043e-10 3 -7.993387624825755e-01 -7.993387624968840e-01 1.43084e-11 4.44322e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -5.593685010346435e+00 -5.593685010358167e+00 1.17319e-11 1.89419e-10 2 8.358437517644075e+00 8.358437517616371e+00 2.77041e-11 2.00350e-10 3 -7.481371043579550e-01 -7.481371044100067e-01 5.20517e-11 6.40329e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -2.204714313976619e+00 -2.204714314033339e+00 5.67191e-11 2.20056e-10 2 5.098513580236948e+00 5.098513580216402e+00 2.05462e-11 1.51036e-10 3 8.568433755887128e+00 8.568433755747952e+00 1.39176e-10 1.50498e-09 * ----------------------------------------------------------------------------------------------------- 9 C 1 5.687862790458404e-01 5.687862790201030e-01 2.57374e-11 3.25472e-10 2 4.803138349323462e-01 4.803138349356803e-01 3.33411e-12 2.64112e-11 3 1.539545347418562e-01 1.539545347660813e-01 2.42251e-11 1.47356e-09 ----------------------------------------------------------------------------------------------------- 10 C 1 2.278208632401837e+00 2.278208632401872e+00 3.46390e-14 5.24220e-10 2 4.905261377581361e+00 4.905261377581336e+00 2.48690e-14 1.08951e-10 3 -1.603287235269738e+00 -1.603287235275637e+00 5.89861e-12 1.80773e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -1.158560480499593e+00 -1.158560480536342e+00 3.67495e-11 4.85223e-10 2 1.835393445161571e+00 1.835393445148687e+00 1.28841e-11 1.46868e-09 3 4.070099616549378e+00 4.070099616562443e+00 1.30651e-11 3.29260e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -1.481939867415252e+00 -1.481939867418389e+00 3.13771e-12 1.86600e-10 2 2.187362492514694e-01 2.187362492378196e-01 1.36498e-11 1.68414e-10 3 1.321178813267882e+00 1.321178813246841e+00 2.10409e-11 6.71778e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 8.575421291519225e+00 8.575421291474163e+00 4.50626e-11 3.90681e-10 2 1.533002722489711e+01 1.533002722492581e+01 2.87024e-11 5.49349e-10 3 7.352046146586146e+00 7.352046146620834e+00 3.46887e-11 1.09472e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 2.696642459685854e+00 2.696642459740084e+00 5.42308e-11 3.27615e-10 2 -2.077314555099134e+00 -2.077314555073565e+00 2.55689e-11 2.29548e-10 3 -1.217682698994643e+01 -1.217682698998520e+01 3.87672e-11 1.31081e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 -4.349385846890623e+00 -4.349385846889952e+00 6.71463e-13 6.47741e-10 2 -3.150131412007474e+00 -3.150131411779267e+00 2.28207e-10 7.52109e-10 3 7.203301395839946e+00 7.203301395853339e+00 1.33928e-11 1.26554e-08 * ----------------------------------------------------------------------------------------------------- 16 C 1 -2.045491646853282e+01 -2.045491646854451e+01 1.16849e-11 4.33747e-10 2 -9.370516740181058e+00 -9.370516740166510e+00 1.45484e-11 4.58943e-10 3 -2.896184765860079e+00 -2.896184765900041e+00 3.99618e-11 3.22732e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.115806752599841e-03 -2.115806521132101e-03 2.31468e-10 4.88680e-10 2 2.012110069325118e-01 2.012110069407120e-01 8.20016e-12 2.98090e-10 3 -2.384736188854201e+00 -2.384736188860750e+00 6.54943e-12 1.04455e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 7.945532309825595e+00 7.945532309929313e+00 1.03718e-10 2.58715e-10 2 -3.133875004497505e+00 -3.133875004494035e+00 3.47011e-12 2.15168e-10 3 7.939973634253828e+00 7.939973634264511e+00 1.06830e-11 6.76383e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 -6.306087031425935e+00 -6.306087031429375e+00 3.44080e-12 4.76531e-10 2 -2.117372510057440e+00 -2.117372510014568e+00 4.28719e-11 1.59872e-10 3 1.563744012317220e+00 1.563744012315084e+00 2.13651e-12 3.36397e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -1.255513453766971e+00 -1.255513453741826e+00 2.51452e-11 2.62390e-10 2 -4.141397506124657e-01 -4.141397506096772e-01 2.78849e-12 7.97074e-10 3 7.999826619247061e-01 7.999826619335145e-01 8.80840e-12 2.10966e-09 * ----------------------------------------------------------------------------------------------------- 21 C 1 3.620554798567082e+00 3.620554798557164e+00 9.91740e-12 8.87872e-11 2 -1.886229992409294e+00 -1.886229992383679e+00 2.56146e-11 4.23233e-11 3 2.278497713910462e+00 2.278497713921872e+00 1.14100e-11 3.29146e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 4.748804334136077e+00 4.748804334125976e+00 1.01013e-11 1.37988e-10 2 7.521703144507556e-01 7.521703145351880e-01 8.44325e-11 1.69078e-10 3 -3.569771102653704e+00 -3.569771102657832e+00 4.12825e-12 9.80758e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -7.646004660102868e-01 -7.646004660088829e-01 1.40388e-12 9.58139e-11 2 -4.279306855137892e+00 -4.279306855127578e+00 1.03144e-11 6.91260e-11 3 -1.147746863558101e+00 -1.147746863555439e+00 2.66231e-12 1.22663e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.808193413042976e+00 -1.808193413060053e+00 1.70775e-11 5.31450e-10 2 5.159225024657180e+00 5.159225024658507e+00 1.32694e-12 5.99858e-11 3 -2.436607009274292e+00 -2.436607009217551e+00 5.67413e-11 1.11609e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 5.538080614751714e+00 5.538080614778772e+00 2.70575e-11 2.42395e-10 2 -5.614534699823684e+00 -5.614534699817965e+00 5.71898e-12 3.55796e-10 3 -4.609867614614967e+00 -4.609867614647071e+00 3.21032e-11 7.12319e-12 ----------------------------------------------------------------------------------------------------- 26 C 1 6.319512997624724e+00 6.319512997661199e+00 3.64757e-11 1.20077e-10 2 -4.238759447076864e+00 -4.238759447097801e+00 2.09370e-11 8.24825e-11 3 -1.908212451745374e+00 -1.908212451749997e+00 4.62252e-12 1.44049e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.728301449530735e+00 -4.728301449555810e+00 2.50759e-11 1.45711e-10 2 8.773416878636313e-01 8.773416878801787e-01 1.65474e-11 1.33383e-08 * 3 -5.629051216279469e+00 -5.629051216303669e+00 2.41993e-11 1.46392e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.885962772599722e-01 -2.885962772682264e-01 8.25423e-12 1.10836e-10 2 3.421074547921997e+00 3.421074547922198e+00 2.01172e-13 7.86780e-11 3 1.022802949588257e+01 1.022802949588269e+01 1.27898e-13 2.77026e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.699337455919328e-01 9.699337455808837e-01 1.10491e-11 1.48430e-09 2 -3.167139412268801e+00 -3.167139412407935e+00 1.39134e-10 6.81631e-10 3 -8.103638633153111e+00 -8.103638633163484e+00 1.03739e-11 6.20683e-09 * ----------------------------------------------------------------------------------------------------- 30 C 1 7.534330121727503e+00 7.534330121708383e+00 1.91207e-11 1.94643e-10 2 -8.305362854662259e-01 -8.305362854230258e-01 4.32001e-11 1.01758e-09 3 -1.872467482117504e+00 -1.872467482120471e+00 2.96629e-12 1.42422e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 -3.089599731342620e+00 -3.089599731355659e+00 1.30389e-11 3.75613e-10 2 -9.404560031672871e-02 -9.404560030384085e-02 1.28879e-11 1.62643e-10 3 -1.928434498003782e+00 -1.928434498013373e+00 9.59055e-12 2.03323e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 -2.624597209829631e+00 -2.624597209883202e+00 5.35718e-11 1.45276e-10 2 2.865030118707518e+00 2.865030118713287e+00 5.76961e-12 4.08862e-10 3 2.789114304728384e+00 2.789114304665865e+00 6.25189e-11 1.44076e-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 1.351455796122695e+00 8.56826e-12 2.48686e-10 2 -8.493765815759621e-02 -8.493765816617327e-02 8.57706e-12 4.45783e-11 3 1.779605916601767e+00 1.779605916653713e+00 5.19456e-11 6.10598e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.273460313330406e+00 -2.273460313329594e+00 8.11795e-13 1.86693e-09 2 -1.422894862545198e+00 -1.422894862544464e+00 7.34746e-13 2.14381e-10 3 -1.528361063750467e+00 -1.528361063750628e+00 1.61204e-13 4.04131e-09 * ----------------------------------------------------------------------------------------------------- 3 Fe 1 -9.111530296609238e-01 -9.111530296559953e-01 4.92850e-12 4.73694e-11 2 1.038770958793041e+01 1.038770958805518e+01 1.24764e-10 3.32298e-10 3 3.379409207979004e-01 3.379409208056454e-01 7.74497e-12 3.34405e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 2.355056112035852e-01 2.355056112061874e-01 2.60220e-12 6.31712e-11 2 -1.158011568641210e+00 -1.158011568630995e+00 1.02147e-11 1.64098e-10 3 3.447354152682210e-01 3.447354152382522e-01 2.99688e-11 4.54600e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -3.805225838120399e-01 -3.805225838235772e-01 1.15373e-11 8.54021e-10 2 5.715771618989750e-02 5.715771619036678e-02 4.69277e-13 1.50815e-09 3 2.533253020316522e+00 2.533253020314721e+00 1.80078e-12 8.60179e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -9.780095306562879e-01 -9.780095306508326e-01 5.45530e-12 1.02299e-10 2 -3.673721938445019e-01 -3.673721938470839e-01 2.58199e-12 7.18874e-11 3 1.749650063727612e+00 1.749650063715415e+00 1.21965e-11 1.00974e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.803998647238609e+00 -1.803998647243123e+00 4.51461e-12 3.29891e-10 2 1.240206534838147e+00 1.240206534844212e+00 6.06448e-12 3.08579e-09 3 -6.321137734491988e-01 -6.321137734515831e-01 2.38431e-12 9.98991e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.891470461442664e+00 1.891470461430132e+00 1.25313e-11 3.35807e-09 * 2 -3.057648284444643e+00 -3.057648284429981e+00 1.46625e-11 2.90374e-10 3 3.040536237645141e+00 3.040536237667629e+00 2.24878e-11 2.85762e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 2.344909279169549e+00 2.344909279125189e+00 4.43601e-11 3.01412e-10 2 1.421305298854523e+00 1.421305298854745e+00 2.21156e-13 9.97726e-11 3 7.178847367371034e-01 7.178847367194553e-01 1.76481e-11 1.35442e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.073081679074799e+00 -1.073081679075929e+00 1.12998e-12 5.16770e-10 2 6.841092928351472e-01 6.841092928110835e-01 2.40638e-11 6.80656e-11 3 2.211192058259361e+00 2.211192058292222e+00 3.28604e-11 1.07387e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -2.641983684589426e+00 -2.641983684598702e+00 9.27569e-12 6.41589e-10 2 -9.358665694411736e-01 -9.358665694365376e-01 4.63607e-12 1.48136e-10 3 2.609588989709328e+00 2.609588989711455e+00 2.12674e-12 1.64300e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.268451270342386e+00 1.268451270352839e+00 1.04539e-11 5.79050e-11 2 -1.336405377151891e+00 -1.336405377139751e+00 1.21405e-11 2.23260e-09 3 -1.015449556311360e+00 -1.015449556317883e+00 6.52323e-12 4.82573e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 3.739563112082053e+00 3.739563112096445e+00 1.43920e-11 9.65250e-11 2 1.398607055458317e+00 1.398607055456114e+00 2.20357e-12 3.28205e-10 3 -2.390219810634950e+00 -2.390219810639850e+00 4.89964e-12 1.27121e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -1.616283126993397e+00 -1.616283126998798e+00 5.40146e-12 1.46795e-09 2 -3.812689573057297e-01 -3.812689572969356e-01 8.79413e-12 7.18082e-11 3 7.738289078535923e-01 7.738289078588827e-01 5.29043e-12 8.19163e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -8.600858818026572e-01 -8.600858818141823e-01 1.15251e-11 9.67228e-10 2 4.163610823418796e-01 4.163610823428902e-01 1.01064e-12 4.90739e-11 3 -8.009879875997055e-01 -8.009879876345256e-01 3.48201e-11 5.71180e-09 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.387518939978258e-01 8.387518939722965e-01 2.55292e-11 1.58339e-10 2 -2.238557194614436e+00 -2.238557194593681e+00 2.07550e-11 2.81428e-11 3 -5.230744351979688e-01 -5.230744353325767e-01 1.34608e-10 8.81091e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 4.024079782396581e+00 4.024079782363092e+00 3.34888e-11 6.20348e-11 2 -3.375676545932387e-01 -3.375676546322985e-01 3.90598e-11 1.87318e-10 3 5.699250510425854e-01 5.699250510004857e-01 4.20997e-11 2.10888e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -6.415344517218710e-01 -6.415344517468988e-01 2.50279e-11 2.37672e-09 2 -1.540923773343209e+00 -1.540923773321339e+00 2.18701e-11 5.23622e-09 * 3 -1.507264824567497e-01 -1.507264825433028e-01 8.65531e-11 9.74228e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.123572830782345e+00 -1.123572830821448e+00 3.91029e-11 1.02946e-09 2 1.420074811383223e+00 1.420074811396216e+00 1.29925e-11 9.60767e-10 3 -2.692492254594749e+00 -2.692492254587403e+00 7.34612e-12 8.00058e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.292678146972334e+00 1.292678146922212e+00 5.01215e-11 2.13692e-10 2 -9.759288639573852e-01 -9.759288639240518e-01 3.33334e-11 1.11973e-10 3 -1.997624958805633e+00 -1.997624958797242e+00 8.39151e-12 8.37325e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 3.493990873666157e-01 3.493990873793720e-01 1.27563e-11 1.98995e-11 2 -1.608287429933005e+00 -1.608287429916945e+00 1.60598e-11 6.13378e-11 3 8.470460209211981e-01 8.470460208113719e-01 1.09826e-10 3.66184e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.139343643878187e+00 2.139343643809134e+00 6.90528e-11 2.44532e-10 2 -1.364521901675143e+00 -1.364521901651016e+00 2.41269e-11 2.25538e-10 3 8.394539902484122e-01 8.394539902809411e-01 3.25290e-11 5.53650e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.132525599875169e+00 -1.132525599877475e+00 2.30616e-12 3.49140e-10 2 1.268839881619945e+00 1.268839881615137e+00 4.80882e-12 1.06302e-10 3 -1.697855835860722e-01 -1.697855835998675e-01 1.37953e-11 3.31454e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.538690067412767e-01 -1.538690067371509e-01 4.12581e-12 3.89883e-11 2 1.005310711452852e-01 1.005310711272806e-01 1.80046e-11 6.57150e-11 3 -5.523254546712445e+00 -5.523254546703221e+00 9.22373e-12 1.80431e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -7.741493472369982e-01 -7.741493472479717e-01 1.09734e-11 4.54699e-11 2 1.854405413425778e-01 1.854405413635974e-01 2.10196e-11 5.17746e-11 3 -6.980018128426378e-02 -6.980018129433006e-02 1.00663e-11 2.54100e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 4.961023634963255e-01 4.961023634908411e-01 5.48445e-12 7.62274e-11 2 -6.708979387902710e-01 -6.708979389919867e-01 2.01716e-10 8.09436e-10 3 -9.033051594495616e-01 -9.033051596310514e-01 1.81490e-10 9.47971e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.159156795959349e+00 1.159156795933144e+00 2.62050e-11 4.68701e-11 2 6.338682801665015e-01 6.338682800946031e-01 7.18985e-11 1.09487e-09 3 1.369653724777162e+00 1.369653724714418e+00 6.27443e-11 6.94748e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 4.523007205120897e-01 4.523007205153163e-01 3.22659e-12 2.40292e-11 2 -5.562403563750107e-01 -5.562403563757241e-01 7.13429e-13 3.37970e-10 3 -1.944741570183996e-01 -1.944741569255581e-01 9.28415e-11 2.64543e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.965550552063035e+00 -1.965550552076980e+00 1.39451e-11 5.74998e-09 * 2 2.529028325672677e+00 2.529028325737495e+00 6.48175e-11 3.90966e-10 3 6.081465409091054e-01 6.081465407879459e-01 1.21159e-10 4.81686e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 -2.077751913443892e+00 -2.077751913450471e+00 6.57918e-12 2.62332e-11 2 -1.564206411211727e+00 -1.564206411170478e+00 4.12494e-11 1.64976e-08 * 3 4.118889741982386e-01 4.118889741895724e-01 8.66618e-12 1.97360e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.844378271165936e+00 -1.844378271162160e+00 3.77609e-12 3.48269e-09 * 2 -2.622789251003588e-01 -2.622789250961876e-01 4.17116e-12 2.25362e-10 3 -7.042665046630554e-01 -7.042665046445412e-01 1.85142e-11 3.00563e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 6.687424852382593e-01 6.687424852089352e-01 2.93241e-11 4.58703e-11 2 -1.879423558652812e+00 -1.879423558639685e+00 1.31277e-11 1.78381e-09 3 -1.448394113498671e+00 -1.448394113484348e+00 1.43228e-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 = ----------------------- = 5.74239e-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 -1.309905313438637e+00 9.31322e-12 8.81295e-12 2 -1.314645022617791e+00 -1.314645022618059e+00 2.67786e-13 1.29106e-10 3 -1.392585521603371e+00 -1.392585521672595e+00 6.92237e-11 1.14347e-10 ----------------------------------------------------------------------------------------------------- 2 Mn 1 1.517746933694432e+00 1.517746933691165e+00 3.26716e-12 3.55783e-09 * 2 -8.777145441690637e-02 -8.777145439102294e-02 2.58834e-11 5.87606e-11 3 -1.766044293402679e+00 -1.766044293413219e+00 1.05398e-11 1.86467e-09 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -4.358119465236058e+00 -4.358119465207918e+00 2.81402e-11 3.67588e-10 2 -7.207249526621970e+00 -7.207249526642906e+00 2.09361e-11 1.41916e-10 3 -3.869364080055715e+00 -3.869364080158412e+00 1.02697e-10 8.42510e-10 ----------------------------------------------------------------------------------------------------- 4 Mn 1 -2.464057317538410e+00 -2.464057317573568e+00 3.51581e-11 1.70707e-10 2 -5.748412616028016e-01 -5.748412616702606e-01 6.74590e-11 1.82634e-10 3 5.439941519082635e-01 5.439941518875928e-01 2.06707e-11 7.53220e-10 ----------------------------------------------------------------------------------------------------- 5 Mn 1 8.976084544498998e-01 8.976084544142945e-01 3.56053e-11 7.26730e-12 2 -1.525207518730121e+00 -1.525207518776188e+00 4.60669e-11 5.67738e-10 3 -3.281082577875164e+00 -3.281082577736339e+00 1.38825e-10 2.66619e-09 * ----------------------------------------------------------------------------------------------------- 6 Mn 1 5.497743610537776e-01 5.497743610929671e-01 3.91894e-11 1.05199e-10 2 -2.725063170914174e+00 -2.725063170895572e+00 1.86020e-11 4.14528e-10 3 -1.953864648398310e+00 -1.953864648406144e+00 7.83396e-12 5.19181e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 1.235834590733434e+00 1.235834590651570e+00 8.18632e-11 1.84794e-10 2 -9.065108991683490e-01 -9.065108991857547e-01 1.74056e-11 1.39010e-10 3 -1.178603042268332e+00 -1.178603042269017e+00 6.85896e-13 4.07715e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 4.248372080167406e+00 4.248372080199776e+00 3.23697e-11 1.21972e-09 2 6.751400505357998e+00 6.751400505248653e+00 1.09345e-10 3.31288e-10 3 -2.850336652370517e+00 -2.850336652264769e+00 1.05748e-10 9.81215e-11 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -1.601251268934093e+00 -1.601251268955932e+00 2.18390e-11 2.36541e-10 2 -1.749117436077950e+00 -1.749117436071224e+00 6.72551e-12 1.41316e-10 3 -4.602916472007983e+00 -4.602916471999300e+00 8.68372e-12 1.08629e-10 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -4.190516682723521e+00 -4.190516682720174e+00 3.34666e-12 2.08582e-10 2 5.323422043110638e+00 5.323422043073961e+00 3.66764e-11 1.41402e-10 3 -4.942464914698494e+00 -4.942464914750083e+00 5.15890e-11 2.67395e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -5.054325051379202e-01 -5.054325051336575e-01 4.26270e-12 2.08785e-09 * 2 -4.033593888791457e+00 -4.033593888744988e+00 4.64695e-11 1.69948e-10 3 4.479397920015228e+00 4.479397919972494e+00 4.27338e-11 6.13686e-10 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -1.873637090869080e+00 -1.873637090933809e+00 6.47284e-11 9.37212e-10 2 3.580847289347709e+00 3.580847289337967e+00 9.74198e-12 1.03653e-08 * 3 3.759860766233206e+00 3.759860766249090e+00 1.58833e-11 6.94027e-11 ----------------------------------------------------------------------------------------------------- 13 Mn 1 2.767869045807610e+00 2.767869045865589e+00 5.79794e-11 3.55924e-08 * 2 -3.697769435085868e+00 -3.697769435115037e+00 2.91691e-11 8.82197e-11 3 -3.629161139267340e+00 -3.629161139285396e+00 1.80553e-11 1.01956e-09 ----------------------------------------------------------------------------------------------------- 14 Mn 1 8.900303686052911e-01 8.900303686011743e-01 4.11671e-12 3.82372e-11 2 9.180597465773171e-01 9.180597465777277e-01 4.10560e-13 1.46059e-11 3 -5.539556847260380e-01 -5.539556847331911e-01 7.15317e-12 1.43098e-10 ----------------------------------------------------------------------------------------------------- 15 Mn 1 1.274806545702698e+00 1.274806545631280e+00 7.14180e-11 1.25483e-10 2 1.232849911490390e+00 1.232849911457160e+00 3.32305e-11 7.34765e-10 3 1.668570181965999e+00 1.668570181953555e+00 1.24449e-11 8.75977e-11 ----------------------------------------------------------------------------------------------------- 16 Mn 1 3.154281510135005e+00 3.154281510138315e+00 3.31069e-12 1.67784e-10 2 4.232213286673641e+00 4.232213286682134e+00 8.49276e-12 2.61959e-10 3 1.838438251509561e+00 1.838438251547876e+00 3.83145e-11 3.98283e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -1.508319936255534e+00 -1.508319936259712e+00 4.17755e-12 2.45379e-10 2 -8.712051343705736e-01 -8.712051343678633e-01 2.71028e-12 8.07696e-11 3 1.368389211230585e+00 1.368389211234869e+00 4.28413e-12 4.88469e-11 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -2.424307112083462e+00 -2.424307112060966e+00 2.24962e-11 6.70959e-09 * 2 4.677914099199827e+00 4.677914098944620e+00 2.55207e-10 5.40578e-10 3 4.178536124601107e+00 4.178536124612716e+00 1.16085e-11 5.03254e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -9.543843366275329e-01 -9.543843366195619e-01 7.97096e-12 1.93532e-10 2 -1.444385017260466e+00 -1.444385017225431e+00 3.50346e-11 3.17524e-11 3 9.712049992325317e-01 9.712049992334820e-01 9.50351e-13 3.62148e-10 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -2.095092902545046e+00 -2.095092902525229e+00 1.98166e-11 2.27722e-10 2 -1.779750066714701e+00 -1.779750066760894e+00 4.61928e-11 2.03291e-10 3 1.332860711362456e+00 1.332860711369949e+00 7.49334e-12 3.50944e-11 ----------------------------------------------------------------------------------------------------- 21 Mn 1 2.293830446088895e+00 2.293830446053292e+00 3.56031e-11 4.56970e-10 2 -3.474324196385474e+00 -3.474324196273385e+00 1.12089e-10 2.96050e-10 3 3.400030017373536e+00 3.400030017343242e+00 3.02944e-11 6.35963e-10 ----------------------------------------------------------------------------------------------------- 22 Mn 1 1.646296890068864e+00 1.646296890055002e+00 1.38625e-11 2.80270e-10 2 4.257320546951823e-01 4.257320546724573e-01 2.27250e-11 6.75179e-10 3 -1.027730283167376e-01 -1.027730283998558e-01 8.31182e-11 2.67765e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 7.237453402272013e-01 7.237453402083645e-01 1.88368e-11 1.86373e-10 2 -6.527034711992142e-01 -6.527034711977415e-01 1.47271e-12 9.47871e-11 3 1.189386683661670e+00 1.189386683655145e+00 6.52567e-12 1.50323e-10 ----------------------------------------------------------------------------------------------------- 24 Mn 1 8.073250010364146e-01 8.073250010302206e-01 6.19393e-12 3.04913e-10 2 -2.981485890103692e-01 -2.981485889826422e-01 2.77270e-11 1.57070e-10 3 1.600495942010173e+00 1.600495942002841e+00 7.33213e-12 4.31326e-09 * ----------------------------------------------------------------------------------------------------- 25 Mn 1 -1.513738163132160e+00 -1.513738163134041e+00 1.88116e-12 1.17701e-09 2 4.041771046809439e-01 4.041771046616343e-01 1.93097e-11 1.12791e-10 3 -1.263490210045474e+00 -1.263490210065317e+00 1.98428e-11 1.63518e-09 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -6.712785185670579e-01 -6.712785185891784e-01 2.21205e-11 3.13898e-10 2 1.913790864653463e+00 1.913790864682067e+00 2.86040e-11 3.05951e-10 3 -2.357560098865366e+00 -2.357560098791039e+00 7.43263e-11 4.36180e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 2.074877912447672e+00 2.074877912375456e+00 7.22160e-11 2.00633e-10 2 -9.259008910899111e-01 -9.259008910801679e-01 9.74321e-12 1.96531e-10 3 2.630210250333032e+00 2.630210250314847e+00 1.81859e-11 2.31883e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 -2.561672874906180e+00 -2.561672874919177e+00 1.29967e-11 1.31507e-10 2 2.310910360356537e+00 2.310910360347445e+00 9.09273e-12 9.85421e-11 3 1.706229150926194e+00 1.706229150930832e+00 4.63785e-12 2.26299e-10 ----------------------------------------------------------------------------------------------------- 29 Mn 1 -1.616185060050106e+00 -1.616185060016172e+00 3.39344e-11 7.52643e-10 2 -2.384352213992038e+00 -2.384352213929158e+00 6.28799e-11 8.52343e-10 3 -8.743720167888906e-01 -8.743720168134160e-01 2.45254e-11 8.69337e-09 * ----------------------------------------------------------------------------------------------------- 30 Mn 1 3.484116152123540e+00 3.484116152121920e+00 1.61959e-12 4.84581e-11 2 2.055604261331982e+00 2.055604261371174e+00 3.91926e-11 5.75444e-10 3 6.484554741659663e-01 6.484554741204398e-01 4.55265e-11 6.70971e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 1.947449825639451e+00 1.947449825660993e+00 2.15419e-11 2.44134e-10 2 -6.833403154137689e-01 -6.833403154069709e-01 6.79801e-12 1.10110e-10 3 1.218696112891392e+00 1.218696112926978e+00 3.55864e-11 4.83793e-11 ----------------------------------------------------------------------------------------------------- 32 Mn 1 1.339330900538944e-01 1.339330900564888e-01 2.59440e-12 8.13217e-11 2 2.508957981988285e+00 2.508957982013011e+00 2.47269e-11 1.92808e-10 3 2.083818431269508e+00 2.083818431268994e+00 5.14255e-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 = ----------------------- = 8.08755e-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 3.213138638140116e+00 2.24309e-12 1.54377e-10 2 6.569432040108651e-01 6.569432040172104e-01 6.34526e-12 7.01543e-10 3 1.790583051066428e+00 1.790583051052959e+00 1.34688e-11 1.30855e-10 ----------------------------------------------------------------------------------------------------- 2 Si 1 -2.170964926907342e+00 -2.170964926865899e+00 4.14433e-11 4.46077e-10 2 1.102036853069001e+00 1.102036853076542e+00 7.54041e-12 1.05026e-10 3 -9.371092333591169e-01 -9.371092333495457e-01 9.57123e-12 7.33511e-11 ----------------------------------------------------------------------------------------------------- 3 Si 1 -4.175656169363183e-01 -4.175656170340125e-01 9.76942e-11 1.70133e-11 2 -7.335937999974331e-01 -7.335938000013674e-01 3.93430e-12 3.86167e-11 3 -2.071371940330488e+00 -2.071371940323674e+00 6.81366e-12 3.24547e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -5.935854320934444e-01 -5.935854321139509e-01 2.05065e-11 9.74191e-10 2 1.449654423215387e+00 1.449654423202072e+00 1.33151e-11 6.16598e-11 3 -1.115286347895588e-01 -1.115286347888290e-01 7.29819e-13 1.07275e-10 ----------------------------------------------------------------------------------------------------- 5 Si 1 1.005808524488022e-02 1.005808524938399e-02 4.50377e-12 7.43525e-11 2 1.610573199096638e-01 1.610573199238947e-01 1.42310e-11 2.36793e-10 3 2.186400163851519e+00 2.186400163900755e+00 4.92353e-11 8.55950e-10 ----------------------------------------------------------------------------------------------------- 6 Si 1 -1.983980843827416e+00 -1.983980843804547e+00 2.28686e-11 1.13883e-10 2 -3.947961735963772e-01 -3.947961736117228e-01 1.53456e-11 1.36543e-10 3 2.900748897847802e+00 2.900748897901357e+00 5.35545e-11 2.44202e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 -1.948047785022106e+00 -1.948047785016364e+00 5.74230e-12 1.93734e-10 2 2.185945969040871e+00 2.185945969042943e+00 2.07256e-12 1.36853e-08 * 3 -4.607432249171908e-01 -4.607432249047863e-01 1.24045e-11 3.31716e-11 ----------------------------------------------------------------------------------------------------- 8 Si 1 3.372195425511545e+00 3.372195425503529e+00 8.01581e-12 6.56435e-11 2 -8.928271805479521e-01 -8.928271805689568e-01 2.10048e-11 2.84368e-10 3 -7.117694355240479e-01 -7.117694355497738e-01 2.57259e-11 3.75454e-10 ----------------------------------------------------------------------------------------------------- 9 Si 1 1.383161301075750e+00 1.383161301077990e+00 2.23976e-12 2.69549e-10 2 6.309543622053212e-01 6.309543622430822e-01 3.77610e-11 1.60895e-09 3 1.336648202154933e+00 1.336648202146778e+00 8.15414e-12 8.76526e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 -2.225499249941426e-02 -2.225499248973845e-02 9.67582e-12 1.42658e-10 2 -1.235699888977854e+00 -1.235699888974853e+00 3.00115e-12 7.32049e-10 3 1.065605936428473e+00 1.065605936425199e+00 3.27427e-12 2.76670e-11 ----------------------------------------------------------------------------------------------------- 11 Si 1 -1.567754480386742e+00 -1.567754480400589e+00 1.38467e-11 6.77063e-11 2 -1.412906639027882e+00 -1.412906639013843e+00 1.40388e-11 1.66954e-09 3 -8.581536180939051e-01 -8.581536180994200e-01 5.51492e-12 1.60390e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 4.152277928416677e-01 4.152277928596374e-01 1.79697e-11 5.37689e-10 2 -1.538232953992369e+00 -1.538232954029569e+00 3.71994e-11 2.71902e-10 3 1.082018856010018e-01 1.082018855812139e-01 1.97878e-11 9.79919e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 1.314652495439741e-01 1.314652495983289e-01 5.43547e-11 1.33045e-10 2 1.688076567064016e+00 1.688076567060063e+00 3.95350e-12 7.99884e-09 * 3 7.305108319594846e-01 7.305108319440784e-01 1.54062e-11 2.04678e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -2.913674310763883e+00 -2.913674310728875e+00 3.50084e-11 8.67173e-12 2 -4.345431378695190e-01 -4.345431378691231e-01 3.95906e-13 1.10446e-10 3 1.766877563713626e+00 1.766877563746979e+00 3.33535e-11 2.15166e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 -2.120094394068359e-01 -2.120094395563550e-01 1.49519e-10 6.42887e-10 2 -3.175568910482945e+00 -3.175568910587275e+00 1.04330e-10 1.40948e-09 3 1.314832783694711e+00 1.314832783794985e+00 1.00274e-10 3.51641e-10 ----------------------------------------------------------------------------------------------------- 16 Si 1 7.957323535648424e-01 7.957323535455677e-01 1.92747e-11 3.33898e-10 2 9.485876311610646e-01 9.485876311237611e-01 3.73035e-11 4.15367e-10 3 -2.872520602837691e+00 -2.872520602858787e+00 2.10965e-11 4.03965e-10 ----------------------------------------------------------------------------------------------------- 17 Si 1 1.838704798802183e+00 1.838704798798841e+00 3.34222e-12 1.13538e-10 2 1.328250912058185e+00 1.328250912059137e+00 9.51683e-13 3.51984e-10 3 5.455766678804521e-01 5.455766678947036e-01 1.42515e-11 1.81335e-10 ----------------------------------------------------------------------------------------------------- 18 Si 1 -5.511005525078073e-01 -5.511005524951150e-01 1.26923e-11 1.50114e-10 2 -1.030346086126841e+00 -1.030346086090447e+00 3.63947e-11 5.70476e-10 3 3.883342543164928e-01 3.883342542857254e-01 3.07674e-11 1.02584e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 6.599849106563310e-02 6.599849109464678e-02 2.90137e-11 3.32271e-11 2 1.709995375639230e+00 1.709995375662397e+00 2.31666e-11 8.84826e-11 3 -1.280564969163438e+00 -1.280564969155003e+00 8.43481e-12 1.41181e-09 ----------------------------------------------------------------------------------------------------- 20 Si 1 1.736123859477184e+00 1.736123859459367e+00 1.78171e-11 1.43753e-10 2 3.916437007294776e-01 3.916437006578662e-01 7.16114e-11 1.21911e-10 3 -1.251220586861845e+00 -1.251220586863533e+00 1.68732e-12 4.13365e-10 ----------------------------------------------------------------------------------------------------- 21 Si 1 5.967239887799352e-01 5.967239887645658e-01 1.53694e-11 4.34028e-10 2 9.223227124981813e-01 9.223227125038312e-01 5.64992e-12 1.03505e-10 3 5.496356516713476e-02 5.496356517907208e-02 1.19373e-11 1.68589e-09 ----------------------------------------------------------------------------------------------------- 22 Si 1 1.570739984023220e+00 1.570739984042211e+00 1.89913e-11 1.27170e-09 2 -1.983905331928962e+00 -1.983905331939521e+00 1.05596e-11 2.25350e-10 3 1.696983519288202e+00 1.696983519285606e+00 2.59592e-12 3.44365e-09 * ----------------------------------------------------------------------------------------------------- 23 Si 1 -1.628736503197022e+00 -1.628736503220798e+00 2.37759e-11 1.07383e-09 2 1.825302654654040e+00 1.825302654663082e+00 9.04210e-12 3.24218e-11 3 -2.515312004949124e+00 -2.515312004941735e+00 7.38876e-12 6.06037e-10 ----------------------------------------------------------------------------------------------------- 24 Si 1 -1.366059305148040e+00 -1.366059305145446e+00 2.59370e-12 1.25033e-09 2 1.228938943267087e-01 1.228938942964182e-01 3.02905e-11 1.42662e-10 3 1.006547548207273e+00 1.006547548222071e+00 1.47984e-11 1.52240e-10 ----------------------------------------------------------------------------------------------------- 25 Si 1 8.870296631385524e-01 8.870296631300553e-01 8.49709e-12 1.47003e-10 2 1.233261803218379e+00 1.233261803218027e+00 3.51719e-13 1.02131e-10 3 3.419813246182660e-01 3.419813246202996e-01 2.03354e-12 9.30540e-11 ----------------------------------------------------------------------------------------------------- 26 Si 1 1.699494894506921e+00 1.699494894553835e+00 4.69140e-11 1.20985e-10 2 6.594388538309506e-01 6.594388538185693e-01 1.23813e-11 9.76748e-10 3 1.439278368277444e+00 1.439278368260319e+00 1.71245e-11 1.25611e-04 * ----------------------------------------------------------------------------------------------------- 27 Si 1 -1.050955158682445e+00 -1.050955158718299e+00 3.58542e-11 1.18965e-10 2 -2.617624060988552e+00 -2.617624060975919e+00 1.26330e-11 1.76002e-10 3 1.043529282415603e+00 1.043529282407139e+00 8.46456e-12 1.01912e-09 ----------------------------------------------------------------------------------------------------- 28 Si 1 9.832812360453828e-01 9.832812360357210e-01 9.66172e-12 3.61935e-11 2 -1.565305803193423e+00 -1.565305803185369e+00 8.05422e-12 2.94215e-10 3 -2.132951883894963e+00 -2.132951883922354e+00 2.73905e-11 2.31770e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 -1.547594146841079e+00 -1.547594146803374e+00 3.77054e-11 5.63560e-11 2 2.305916227728315e+00 2.305916227733060e+00 4.74509e-12 2.27216e-10 3 -1.475437578718198e+00 -1.475437578744398e+00 2.62004e-11 1.96937e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 -1.270574999195612e+00 -1.270574999223127e+00 2.75151e-11 7.22089e-10 2 -1.039292488182600e+00 -1.039292488186934e+00 4.33475e-12 5.32718e-10 3 1.245660403840143e+00 1.245660403848020e+00 7.87681e-12 1.27231e-10 ----------------------------------------------------------------------------------------------------- 31 Si 1 5.311115020373179e-01 5.311115020339673e-01 3.35065e-12 1.33542e-10 2 2.004869096952268e-01 2.004869096995235e-01 4.29670e-12 6.79966e-10 3 -9.206477663213649e-01 -9.206477663938700e-01 7.25051e-11 2.03660e-10 ----------------------------------------------------------------------------------------------------- 32 Si 1 1.467122961415894e-02 1.467122961887088e-02 4.71194e-12 1.21001e-10 2 -1.468126919142175e+00 -1.468126919163653e+00 2.14773e-11 3.60080e-10 3 -3.363932770568060e+00 -3.363932770557569e+00 1.04912e-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 = ----------------------- = 7.05247e-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 1.225970275867896e+00 9.01657e-11 2.51131e-10 2 -4.255568045320278e+00 -4.255568045299618e+00 2.06599e-11 6.67510e-09 * 3 -4.035404650595817e+00 -4.035404650562306e+00 3.35110e-11 2.31561e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.371721495390872e+00 -5.371721495363152e+00 2.77200e-11 2.62657e-10 2 2.627210736950205e+00 2.627210736961936e+00 1.17311e-11 2.11172e-10 3 2.441746275080751e+00 2.441746275068315e+00 1.24363e-11 3.67636e-10 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -2.744800244773068e+00 -2.744800244901898e+00 1.28830e-10 5.79234e-10 2 -3.574023888789989e+00 -3.574023888835903e+00 4.59139e-11 2.83157e-10 3 2.638273665117491e+00 2.638273665014570e+00 1.02921e-10 3.08655e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -3.679576164453216e+00 -3.679576164438625e+00 1.45906e-11 4.18630e-11 2 1.755925610565152e+00 1.755925610575861e+00 1.07088e-11 4.62518e-08 * 3 5.681529102665578e+00 5.681529102648482e+00 1.70957e-11 4.52961e-09 * ----------------------------------------------------------------------------------------------------- 5 Fe 1 5.295768420602368e+00 5.295768420591643e+00 1.07248e-11 2.12035e-11 2 1.286338775104655e+00 1.286338775107100e+00 2.44560e-12 1.09101e-10 3 -5.198490391047534e+00 -5.198490391073294e+00 2.57598e-11 1.09364e-10 ----------------------------------------------------------------------------------------------------- 6 Mn 1 2.129853964914461e+01 2.129853964908152e+01 6.30891e-11 2.05223e-10 2 -2.667132258609456e+01 -2.667132258633979e+01 2.45233e-10 1.53630e-09 3 3.405943326914361e+00 3.405943326950297e+00 3.59366e-11 1.87595e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 9.759833951526957e+00 9.759833951531309e+00 4.35207e-12 2.07823e-10 2 4.442306340970871e+00 4.442306340963885e+00 6.98641e-12 1.51031e-08 * 3 -3.260867891650306e+00 -3.260867891657594e+00 7.28795e-12 2.78009e-11 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -4.633957209037199e+00 -4.633957208990161e+00 4.70379e-11 4.44146e-10 2 -4.891667288045397e+00 -4.891667288036309e+00 9.08873e-12 1.64161e-09 3 -6.141128736518954e+00 -6.141128736488588e+00 3.03659e-11 4.20833e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 4.856570797081111e+00 4.856570797083475e+00 2.36433e-12 1.63451e-11 2 -1.997022800383510e+00 -1.997022800385940e+00 2.43006e-12 6.42180e-11 3 -2.136838255796865e+00 -2.136838255802526e+00 5.66036e-12 2.60250e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 -2.530128445614371e+00 -2.530128445614138e+00 2.33591e-13 3.13150e-11 2 3.467374119174313e+00 3.467374119182273e+00 7.95985e-12 5.26512e-11 3 -3.818163562628081e+00 -3.818163562635150e+00 7.06901e-12 7.41327e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 3.134407218971722e+00 3.134407218904156e+00 6.75660e-11 2.13122e-10 2 1.394281915397418e+00 1.394281915401695e+00 4.27680e-12 8.13858e-11 3 6.307546302030296e+00 6.307546302018618e+00 1.16778e-11 4.89544e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 1.541220869706401e-01 1.541220869728591e-01 2.21900e-12 4.99437e-11 2 1.742771743526748e+00 1.742771743599372e+00 7.26237e-11 1.51814e-10 3 2.598725422957687e+00 2.598725422949166e+00 8.52163e-12 9.36344e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.112943000213334e+01 -2.112943000203065e+01 1.02691e-10 7.99943e-10 2 3.198389004771972e+01 3.198389004769930e+01 2.04210e-11 1.47869e-09 3 -3.132775758918082e+00 -3.132775758979045e+00 6.09628e-11 5.36783e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -5.696562662076028e-01 -5.696562662100328e-01 2.43006e-12 1.25309e-09 2 -3.509265660421379e+00 -3.509265660430756e+00 9.37694e-12 1.21147e-09 3 4.836284549683678e-01 4.836284549713316e-01 2.96374e-12 1.92504e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.765225099634477e+00 3.765225099657296e+00 2.28191e-11 3.10157e-10 2 8.938476834763369e+00 8.938476834773718e+00 1.03491e-11 3.31914e-08 * 3 -2.551137878290501e+00 -2.551137878299286e+00 8.78453e-12 5.41923e-09 * ----------------------------------------------------------------------------------------------------- 16 C 1 3.201123020648050e+00 3.201123020645172e+00 2.87814e-12 6.32987e-11 2 3.716652257419027e-01 3.716652258184635e-01 7.65608e-11 4.62693e-11 3 6.821127483018024e+00 6.821127482950615e+00 6.74083e-11 3.54127e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 7.631619176500390e-01 7.631619176508463e-01 8.07243e-13 1.15369e-10 2 -8.169568798281617e-01 -8.169568797969208e-01 3.12409e-11 1.85573e-11 3 5.924904285373737e+00 5.924904285364039e+00 9.69802e-12 2.00095e-09 ----------------------------------------------------------------------------------------------------- 18 Si 1 -4.263028601427999e+00 -4.263028601270348e+00 1.57652e-10 1.71466e-10 2 -2.934432937161877e+00 -2.934432937146417e+00 1.54605e-11 6.04787e-10 3 -1.272673354675282e+01 -1.272673354662524e+01 1.27585e-10 6.70779e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 -2.083229561350445e+00 -2.083229561353533e+00 3.08864e-12 2.46493e-10 2 -2.293847481974479e+00 -2.293847481999081e+00 2.46021e-11 1.35641e-10 3 -1.510493916936855e-01 -1.510493916837602e-01 9.92528e-12 2.64317e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 3.565127888387298e-01 3.565127888435261e-01 4.79627e-12 9.38565e-11 2 -3.063384769045012e-01 -3.063384769098567e-01 5.35544e-12 1.35024e-08 * 3 9.152111106821834e-01 9.152111107090389e-01 2.68555e-11 7.66652e-11 ----------------------------------------------------------------------------------------------------- 21 Si 1 -4.452963999253896e-01 -4.452963998893881e-01 3.60015e-11 2.54250e-10 2 6.589070331868387e+00 6.589070331809410e+00 5.89777e-11 2.34826e-10 3 2.221522347091517e+01 2.221522347102502e+01 1.09857e-10 5.00076e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 -6.517175517593370e+00 -6.517175517520362e+00 7.30083e-11 8.09258e-10 2 -1.479672988757900e+01 -1.479672988762132e+01 4.23199e-11 5.57456e-10 3 -9.903067285443878e+00 -9.903067285418514e+00 2.53646e-11 2.15689e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 1.712036793525004e+00 1.712036793523532e+00 1.47282e-12 1.42483e-09 2 3.586159323876804e-01 3.586159323660857e-01 2.15947e-11 8.80790e-12 3 3.603793765287082e-01 3.603793765471017e-01 1.83935e-11 7.28815e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.966750155485466e+00 -1.966750155496937e+00 1.14708e-11 6.68741e-11 2 1.775341986259183e+00 1.775341986251701e+00 7.48290e-12 4.74449e-11 3 2.514976145319267e+00 2.514976145314212e+00 5.05551e-12 1.31346e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.227859622106572e+00 -1.227859622093897e+00 1.26750e-11 1.16895e-10 2 8.809749796812913e-01 8.809749796471683e-01 3.41230e-11 2.86122e-08 * 3 -1.972051597771602e+00 -1.972051597744851e+00 2.67510e-11 3.05069e-08 * ----------------------------------------------------------------------------------------------------- 26 Mn 1 6.163510567173565e-01 6.163510567446547e-01 2.72983e-11 1.18770e-10 2 5.648522643263565e-02 5.648522641688759e-02 1.57481e-11 1.30373e-10 3 -2.078764042081751e+00 -2.078764042142616e+00 6.08646e-11 2.04369e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -2.286619649408464e+01 -2.286619649441976e+01 3.35117e-10 3.78945e-09 * 2 -1.874750731536193e+01 -1.874750731536047e+01 1.45661e-12 8.88708e-10 3 -7.972279622830978e-01 -7.972279622648899e-01 1.82079e-11 1.43263e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -3.097643966525535e+00 -3.097643966556884e+00 3.13496e-11 3.80400e-10 2 1.620494292217530e+00 1.620494292229518e+00 1.19884e-11 6.25795e-11 3 -3.962353023722766e-01 -3.962353023722353e-01 4.12448e-14 1.90657e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 5.734352718489280e+00 5.734352718499758e+00 1.04778e-11 1.01642e-09 2 -1.390961938644581e-01 -1.390961938496486e-01 1.48095e-11 4.24925e-09 * 3 -5.791711996004889e+00 -5.791711996000776e+00 4.11227e-12 8.82334e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 -2.173641453277862e+00 -2.173641453279387e+00 1.52500e-12 1.80497e-10 2 -1.673887198423140e+00 -1.673887198421958e+00 1.18194e-12 2.02395e-10 3 -1.096090069191323e+00 -1.096090069232934e+00 4.16109e-11 1.82204e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.485958298177696e+00 -1.485958298182723e+00 5.02687e-12 9.09293e-11 2 -7.088788151137657e-01 -7.088788151196365e-01 5.87075e-12 6.63236e-12 3 -1.266918000774697e+00 -1.266918000765673e+00 9.02434e-12 1.38385e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.491207410180623e+01 2.491207410164533e+01 1.60902e-10 5.74154e-10 2 1.802532135650537e+01 1.802532135662063e+01 1.15264e-10 9.65144e-10 3 4.145441898244543e+00 4.145441898256478e+00 1.19353e-11 2.14211e-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 = ----------------------- = 2.78800e-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.