!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Lee_2006_FeC__MO_856956178669_002 Supported species : C Fe 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 = 3.379122734069824 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.092309810988980e+00 1.092309810989090e+00 1.10356e-13 2.39740e-09 2 1.319831831869653e+00 1.319831831861223e+00 8.43015e-12 2.63046e-10 3 1.328900835561313e+00 1.328900835570761e+00 9.44755e-12 2.75775e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 1.492183130361962e-01 1.492183130588457e-01 2.26495e-11 1.22234e-10 2 1.026998834327100e-01 1.026998834768303e-01 4.41202e-11 8.94163e-11 3 -2.288644412626577e+00 -2.288644412623904e+00 2.67386e-12 9.84803e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.448196679092668e+00 -1.448196679037212e+00 5.54559e-11 3.02552e-10 2 -8.832314362788405e-01 -8.832314363137250e-01 3.48845e-11 1.54600e-09 3 1.658458970635511e-01 1.658458970910986e-01 2.75474e-11 5.39989e-09 * ----------------------------------------------------------------------------------------------------- 4 C 1 -3.628311873350275e+00 -3.628311873349591e+00 6.84341e-13 1.42169e-10 2 -4.591922345164738e-01 -4.591922345193855e-01 2.91167e-12 2.85961e-10 3 -1.207589786902553e+00 -1.207589786925819e+00 2.32658e-11 1.48916e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 6.858701506093647e-01 6.858701505902838e-01 1.90810e-11 1.84241e-10 2 -5.153107289839377e-01 -5.153107289875883e-01 3.65064e-12 1.80402e-10 3 -2.258894163462444e+00 -2.258894163435563e+00 2.68807e-11 3.11523e-09 * ----------------------------------------------------------------------------------------------------- 6 C 1 2.110833946560332e-01 2.110833946596301e-01 3.59690e-12 5.69860e-10 2 -1.117054756933036e+00 -1.117054756938728e+00 5.69211e-12 1.57809e-10 3 -4.880986354530722e-01 -4.880986354712016e-01 1.81294e-11 1.08473e-09 ----------------------------------------------------------------------------------------------------- 7 C 1 3.431911918349823e-01 3.431911918514852e-01 1.65029e-11 9.80055e-10 2 -2.569399793438954e+00 -2.569399793464430e+00 2.54765e-11 9.69016e-10 3 -7.952248892045901e-01 -7.952248891995434e-01 5.04674e-12 3.08291e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 5.473816975912563e-02 5.473816972592455e-02 3.32011e-11 9.42225e-10 2 1.563464209771005e+00 1.563464209775373e+00 4.36828e-12 6.09306e-11 3 7.934802340469814e-01 7.934802340443994e-01 2.58205e-12 2.25150e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 -3.464296235044304e+00 -3.464296235049121e+00 4.81659e-12 2.31349e-10 2 -3.424179752854312e+00 -3.424179752841000e+00 1.33125e-11 3.24547e-10 3 5.112567671272827e-02 5.112567671196384e-02 7.64430e-13 9.20215e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.408664827467574e+00 -1.408664827449411e+00 1.81632e-11 1.90264e-09 2 7.681547622582055e+00 7.681547622588068e+00 6.01297e-12 2.81670e-10 3 -4.728738627782321e+00 -4.728738627785940e+00 3.61844e-12 1.47590e-09 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.218321661473017e+00 -3.218321661496609e+00 2.35922e-11 3.95504e-10 2 -4.704251343446370e+00 -4.704251343375420e+00 7.09504e-11 3.01658e-09 * 3 -1.919712275295693e+00 -1.919712275299925e+00 4.23217e-12 2.13972e-09 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.993055343185932e+00 -2.993055343147903e+00 3.80291e-11 3.03885e-10 2 1.325975351467838e+00 1.325975351496290e+00 2.84524e-11 1.75483e-10 3 9.093392347141951e-01 9.093392347289281e-01 1.47330e-11 2.94128e-09 * ----------------------------------------------------------------------------------------------------- 13 C 1 4.590136050725897e+00 4.590136050685065e+00 4.08322e-11 1.86557e-10 2 -1.663281250963772e+00 -1.663281251027434e+00 6.36620e-11 2.10167e-09 3 -7.883992650504887e+00 -7.883992650609533e+00 1.04645e-10 1.05807e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 1.546639139757119e+00 1.546639139756631e+00 4.87388e-13 8.32314e-11 2 1.382080148571214e-01 1.382080148500476e-01 7.07387e-12 1.82034e-10 3 -1.453227621739689e+00 -1.453227621750217e+00 1.05278e-11 1.73846e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 8.683784955829088e+00 8.683784955879633e+00 5.05445e-11 1.98384e-10 2 -5.423129984493982e+00 -5.423129984556343e+00 6.23617e-11 2.24158e-10 3 -3.414020142502418e-01 -3.414020142524406e-01 2.19880e-12 8.14435e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.498095066267486e+00 -5.498095066265235e+00 2.25064e-12 1.33397e-10 2 1.051576873268750e+01 1.051576873283003e+01 1.42524e-10 2.75824e-10 3 6.363587041527892e+00 6.363587041611619e+00 8.37268e-11 1.95136e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.888011798177231e+00 -2.888011798256204e+00 7.89733e-11 4.27856e-10 2 -3.584056118612170e+00 -3.584056118581120e+00 3.10498e-11 3.12009e-10 3 -1.094685418766992e+00 -1.094685418783888e+00 1.68954e-11 3.24931e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 1.281709236526801e+00 1.281709236489699e+00 3.71014e-11 8.24648e-10 2 2.089589181945227e+00 2.089589181992807e+00 4.75802e-11 9.64677e-10 3 -1.760938965925529e+00 -1.760938965947937e+00 2.24083e-11 6.04612e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 7.049561740443451e-01 7.049561740815213e-01 3.71763e-11 4.64577e-10 2 -2.849817366687992e+00 -2.849817366701572e+00 1.35807e-11 7.53677e-11 3 2.486429200088935e+00 2.486429200093271e+00 4.33564e-12 3.06638e-09 * ----------------------------------------------------------------------------------------------------- 20 C 1 -2.087024512396048e+00 -2.087024512315654e+00 8.03944e-11 1.87922e-10 2 1.905507132344996e+00 1.905507132343191e+00 1.80433e-12 1.92195e-10 3 2.882481500159261e+00 2.882481500218370e+00 5.91096e-11 5.09326e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 8.950418634181275e-01 8.950418634961695e-01 7.80420e-11 8.86965e-11 2 -4.380691638685729e+00 -4.380691638774311e+00 8.85825e-11 1.03646e-10 3 2.298247800175432e+00 2.298247800209775e+00 3.43436e-11 1.35063e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 6.172679922534242e+00 6.172679922610836e+00 7.65938e-11 6.80955e-10 2 2.886466103156749e+00 2.886466103199161e+00 4.24119e-11 5.75886e-11 3 3.606962507313861e+00 3.606962507309293e+00 4.56835e-12 5.73812e-09 * ----------------------------------------------------------------------------------------------------- 23 C 1 -1.080359087770967e+00 -1.080359087749442e+00 2.15250e-11 1.47978e-10 2 4.007065566739901e-01 4.007065566670427e-01 6.94733e-12 7.53010e-11 3 -1.587128438841518e+00 -1.587128438789756e+00 5.17622e-11 9.23983e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 2.741910022534850e-01 2.741910022161146e-01 3.73704e-11 3.06857e-10 2 5.072927526181510e-01 5.072927526503969e-01 3.22459e-11 2.80580e-10 3 6.379951229330529e-01 6.379951230042236e-01 7.11706e-11 2.58945e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 1.450093933763987e-01 1.450093933481587e-01 2.82399e-11 3.07750e-09 * 2 -1.320626096317695e+00 -1.320626096282471e+00 3.52240e-11 4.25997e-10 3 -1.732980152643308e+00 -1.732980152764852e+00 1.21544e-10 1.11526e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 1.970944252556548e+00 1.970944252497102e+00 5.94460e-11 3.42669e-09 * 2 2.387488439468208e+00 2.387488439495272e+00 2.70641e-11 2.29003e-10 3 -2.776032642984613e+00 -2.776032643053176e+00 6.85629e-11 1.42381e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.445179746116223e+00 -4.445179746141322e+00 2.50999e-11 1.09590e-09 2 7.159566355515681e-01 7.159566355009250e-01 5.06430e-11 1.00186e-09 3 2.367241173853014e+00 2.367241173790434e+00 6.25802e-11 2.55585e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.436705573283172e+00 -2.436705573333410e+00 5.02385e-11 4.66298e-11 2 2.496988699978822e-01 2.496988700241569e-01 2.62748e-11 4.60352e-11 3 4.099964365540369e+00 4.099964365587994e+00 4.76241e-11 1.60922e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 9.263005106713618e-02 9.263005109080955e-02 2.36734e-11 1.22181e-10 2 -3.175489430802624e+00 -3.175489430804537e+00 1.91269e-12 2.59672e-10 3 3.241923297288774e-01 3.241923297326407e-01 3.76327e-12 4.65908e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 3.282266694799087e+00 3.282266694790478e+00 8.60867e-12 1.97213e-10 2 -5.810755281135471e-01 -5.810755281347878e-01 2.12407e-11 2.22937e-10 3 -2.973366310318424e-01 -2.973366310687715e-01 3.69291e-11 1.73349e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 2.882510036639135e-01 2.882510035985971e-01 6.53164e-11 2.94969e-10 2 9.345825479441396e-01 9.345825479368876e-01 7.25209e-12 2.59513e-10 3 -5.600674331251183e-01 -5.600674331246406e-01 4.77729e-13 2.10652e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 2.131571632188021e+00 2.131571632113605e+00 7.44160e-11 1.76904e-10 2 1.926003594760643e+00 1.926003594782412e+00 2.17684e-11 1.93624e-09 3 4.858901841121529e+00 4.858901841118659e+00 2.87059e-12 2.06125e-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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 6.06543e-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 = Fe | a0 = 3.5673227310180664 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 6.693267362124318e-01 6.693267361720079e-01 4.04239e-11 1.99031e-10 2 8.427011600699588e-01 8.427011600665136e-01 3.44513e-12 3.75829e-11 3 6.687078544121112e-01 6.687078544409963e-01 2.88851e-11 1.25756e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.705103833538077e-01 -1.705103833384195e-01 1.53882e-11 3.67788e-10 2 -3.579567905306108e-01 -3.579567905273157e-01 3.29509e-12 8.68873e-11 3 9.058294325307849e-01 9.058294324950595e-01 3.57253e-11 7.44379e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -3.621422713420848e-01 -3.621422713211184e-01 2.09664e-11 3.84004e-11 2 1.040961663667504e+00 1.040961663666551e+00 9.52793e-13 1.03045e-10 3 4.289824126389626e-02 4.289824122842684e-02 3.54694e-11 2.83814e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.037882982888179e+00 1.037882982887270e+00 9.09939e-13 2.16734e-10 2 -6.151579011500788e-01 -6.151579011664966e-01 1.64178e-11 6.85119e-11 3 -4.507770198800142e-01 -4.507770198926825e-01 1.26684e-11 1.23225e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -3.663862140551556e-01 -3.663862140498276e-01 5.32796e-12 1.23512e-10 2 8.028928121596451e-01 8.028928121707168e-01 1.10717e-11 8.13200e-11 3 6.875235844579046e-01 6.875235843997218e-01 5.81828e-11 3.49228e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 3.525688425175402e-01 3.525688425091914e-01 8.34877e-12 2.13631e-10 2 -1.080013337974247e+00 -1.080013337983082e+00 8.83493e-12 1.56287e-10 3 6.376361935114193e-01 6.376361935002175e-01 1.12018e-11 9.39161e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -8.949516179945041e-01 -8.949516179531918e-01 4.13123e-11 1.84568e-10 2 7.720344593954217e-01 7.720344593855785e-01 9.84324e-12 2.82970e-10 3 7.777689964017309e-02 7.777689968141679e-02 4.12437e-11 3.31107e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.639839325052685e+00 1.639839325046581e+00 6.10445e-12 5.87317e-11 2 -1.054349402118468e-01 -1.054349402502665e-01 3.84198e-11 1.66529e-10 3 -2.079933061210306e+00 -2.079933061134284e+00 7.60223e-11 2.87868e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 9.603621456948123e-01 9.603621456878215e-01 6.99074e-12 9.05108e-10 2 -1.499204736280120e-01 -1.499204736352248e-01 7.21284e-12 1.84807e-09 * 3 8.622218099800821e-01 8.622218099593384e-01 2.07437e-11 8.75728e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -2.393120120574777e-02 -2.393120123803080e-02 3.22830e-11 3.49407e-11 2 -8.690320898495656e-01 -8.690320898702024e-01 2.06368e-11 3.73411e-11 3 8.728200782674564e-01 8.728200782713733e-01 3.91687e-12 8.13907e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.222857170095331e+00 -1.222857170049748e+00 4.55831e-11 8.12979e-11 2 -6.269506170541540e-01 -6.269506170653270e-01 1.11730e-11 2.44831e-10 3 -1.226235492133131e+00 -1.226235492101273e+00 3.18581e-11 2.61994e-09 * ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.048527096895134e-01 4.048527097004133e-01 1.08999e-11 1.01982e-10 2 -8.681595511151977e-01 -8.681595511136473e-01 1.55043e-12 1.17164e-10 3 -3.172638303723515e-02 -3.172638303781213e-02 5.76976e-13 8.22310e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.132572752554028e+00 -1.132572752590075e+00 3.60469e-11 1.00632e-10 2 1.336023473019599e+00 1.336023473063551e+00 4.39511e-11 1.12211e-10 3 6.935208693953661e-01 6.935208694002178e-01 4.85179e-12 2.58481e-09 * ----------------------------------------------------------------------------------------------------- 14 Fe 1 -3.941208517155131e-01 -3.941208516925346e-01 2.29785e-11 3.40268e-10 2 -4.126443193764947e-01 -4.126443193701454e-01 6.34931e-12 3.14407e-10 3 2.734150880618570e-01 2.734150880692325e-01 7.37543e-12 3.93253e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.456233690016607e-01 1.456233690018344e-01 1.73722e-13 1.48212e-10 2 -7.896671777943437e-01 -7.896671778104096e-01 1.60659e-11 2.75825e-09 * 3 -1.225463003481515e+00 -1.225463003478665e+00 2.85039e-12 5.40578e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.790104585919180e-01 2.790104586620529e-01 7.01349e-11 5.05928e-10 2 -7.110531538862154e-01 -7.110531539602174e-01 7.40020e-11 1.28925e-10 3 1.893675543674104e-01 1.893675543955573e-01 2.81469e-11 1.60861e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.003230910499558e-01 9.003230910323912e-01 1.75646e-11 4.90485e-11 2 8.985108631557531e-01 8.985108631129849e-01 4.27682e-11 2.34323e-10 3 1.167264018831954e-01 1.167264019020780e-01 1.88825e-11 5.99765e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -3.613939698657822e+00 -3.613939698676569e+00 1.87463e-11 8.78599e-11 2 1.465130248329419e+00 1.465130248323926e+00 5.49294e-12 1.48630e-10 3 -9.903070857383616e-01 -9.903070857447560e-01 6.39444e-12 9.44655e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -2.852884777525114e+00 -2.852884777577897e+00 5.27827e-11 1.69373e-10 2 -1.873454615718898e+00 -1.873454615850899e+00 1.32001e-10 2.01845e-10 3 1.192915186788872e+00 1.192915186791225e+00 2.35323e-12 4.51741e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 6.283615707610773e-01 6.283615706921469e-01 6.89304e-11 3.99678e-10 2 5.118943510964169e-01 5.118943511454411e-01 4.90242e-11 3.44731e-10 3 -1.044914734173223e+00 -1.044914734205659e+00 3.24354e-11 4.72746e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.074086566708396e+00 1.074086566709332e+00 9.36140e-13 1.14704e-09 * 2 -2.011010513400167e+00 -2.011010513449905e+00 4.97380e-11 5.91677e-10 3 -1.525638774155744e+00 -1.525638774128063e+00 2.76814e-11 2.15264e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.606280638935990e+00 2.606280638972741e+00 3.67506e-11 3.38670e-10 2 -4.387190976216844e-01 -4.387190976077673e-01 1.39171e-11 1.09415e-10 3 -2.894955444580680e+00 -2.894955444613626e+00 3.29465e-11 1.11872e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -5.296325766197999e-01 -5.296325766124214e-01 7.37854e-12 9.20520e-11 2 3.348269289265052e-01 3.348269288815116e-01 4.49937e-11 3.08361e-10 3 -1.784231944482040e-01 -1.784231944279526e-01 2.02514e-11 2.63815e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.562327173841305e+00 1.562327173885226e+00 4.39209e-11 5.29282e-10 2 3.146628293697626e+00 3.146628293864433e+00 1.66807e-10 6.12901e-10 3 3.694387149949250e+00 3.694387149991953e+00 4.27027e-11 3.90781e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 5.914607195618444e-01 5.914607196697748e-01 1.07930e-10 2.65515e-10 2 -1.613850072210393e-02 -1.613850065354520e-02 6.85587e-11 4.02933e-10 3 -4.289785235909548e-01 -4.289785235912300e-01 2.75224e-13 2.14109e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.823898781892410e+00 1.823898781881458e+00 1.09526e-11 6.35960e-11 2 -1.169503506389017e-02 -1.169503508628303e-02 2.23929e-11 5.51962e-10 3 -1.175195925900604e+00 -1.175195925895900e+00 4.70379e-12 3.51648e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -7.161623772520542e-01 -7.161623773802981e-01 1.28244e-10 1.81802e-10 2 -2.616360556638322e+00 -2.616360556716428e+00 7.81064e-11 1.18828e-10 3 -4.330243215824426e-01 -4.330243216672393e-01 8.47967e-11 2.23092e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.698225853782231e+00 -1.698225853799354e+00 1.71227e-11 2.73340e-10 2 4.280833590024455e-02 4.280833589657090e-02 3.67365e-12 4.51228e-10 3 1.293962941934635e+00 1.293962941948303e+00 1.36677e-11 2.26289e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.257577509742272e+00 -1.257577509707692e+00 3.45795e-11 5.16516e-10 2 8.811893633739594e-01 8.811893634660520e-01 9.20927e-11 2.56522e-10 3 1.776972472761170e+00 1.776972472735719e+00 2.54512e-11 1.50880e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.273428691816600e-01 -5.273428691812047e-01 4.55302e-13 1.00992e-10 2 1.210914139954754e-01 1.210914139712336e-01 2.42419e-11 3.49153e-10 3 8.261475497372267e-01 8.261475497548508e-01 1.76241e-11 2.69002e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -7.296358370608639e-01 -7.296358369704513e-01 9.04126e-11 1.64972e-10 2 5.431910368619552e-01 5.431910368732377e-01 1.12824e-11 2.99408e-10 3 -4.637432451334895e-01 -4.637432451466638e-01 1.31744e-11 1.70442e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.816668849738269e+00 1.816668849676646e+00 6.16236e-11 2.37610e-10 2 8.134842680863498e-01 8.134842680612300e-01 2.51198e-11 7.51293e-10 3 -6.635130998969034e-01 -6.635130999339478e-01 3.70444e-11 1.51229e-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 = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 4.24815e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = C Fe | a0 = 3.2996656028688447 | (Configuration in file "config-CFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -4.197648536988699e-02 -4.197648537289533e-02 3.00834e-12 6.11976e-11 2 1.212343685532780e+00 1.212343685527532e+00 5.24780e-12 3.97240e-10 3 1.216158631110697e+00 1.216158631108403e+00 2.29416e-12 5.02358e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -6.710511862300768e+00 -6.710511862289246e+00 1.15223e-11 1.43392e-10 2 7.924951508893419e-01 7.924951509251524e-01 3.58106e-11 5.15301e-11 3 -1.848371901639351e+00 -1.848371901702830e+00 6.34790e-11 7.75722e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.188126535166741e+00 -1.188126535127102e+00 3.96383e-11 4.94597e-10 2 -1.861163377623481e+00 -1.861163377554762e+00 6.87184e-11 4.00362e-10 3 2.141340892380819e+00 2.141340892387034e+00 6.21458e-12 2.83549e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 2.685426792539462e+00 2.685426792556613e+00 1.71516e-11 8.28098e-11 2 -3.341584853548824e+00 -3.341584853514054e+00 3.47700e-11 1.30853e-09 3 -3.912862466492282e-01 -3.912862467816065e-01 1.32378e-10 4.19926e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 2.041359091756018e+00 2.041359091745822e+00 1.01963e-11 6.48255e-11 2 -4.003620268144270e-01 -4.003620268146189e-01 1.91902e-13 3.68868e-10 3 -1.729298060185105e+00 -1.729298060210296e+00 2.51910e-11 8.21818e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -2.601353641640215e+00 -2.601353641636343e+00 3.87246e-12 4.53638e-09 * 2 4.388739023647246e-02 4.388739024011744e-02 3.64498e-12 2.29760e-10 3 2.234789859839244e+00 2.234789859815718e+00 2.35256e-11 2.17416e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 -8.566003429192145e-01 -8.566003429665814e-01 4.73669e-11 3.12740e-09 * 2 5.228682469695830e-01 5.228682469609003e-01 8.68272e-12 2.63087e-10 3 -1.516124652175200e+00 -1.516124652173726e+00 1.47371e-12 7.10876e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 2.989255250447317e+00 2.989255250469544e+00 2.22271e-11 2.37268e-10 2 -4.124782686234872e+00 -4.124782686225235e+00 9.63762e-12 2.15231e-10 3 -1.348929815174640e+00 -1.348929815194305e+00 1.96652e-11 2.86014e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 3.021554638739325e+00 3.021554638712312e+00 2.70126e-11 6.71041e-09 * 2 -8.314025520341369e-01 -8.314025520497431e-01 1.56062e-11 1.14587e-09 3 -7.315250350551012e-01 -7.315250350352461e-01 1.98551e-11 9.26897e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.302272379327146e+00 -1.302272379282978e+00 4.41671e-11 1.37962e-10 2 5.663141696938560e-01 5.663141696902068e-01 3.64919e-12 4.62139e-09 * 3 2.098198499497868e+00 2.098198499429909e+00 6.79594e-11 2.61398e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -6.994654029525392e+00 -6.994654029636655e+00 1.11263e-10 3.84086e-10 2 2.728682110387157e+00 2.728682110309896e+00 7.72604e-11 1.86225e-09 3 8.146243674289855e-02 8.146243658461123e-02 1.58287e-10 5.43695e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.280821031908833e+00 1.280821031918044e+00 9.21152e-12 1.37327e-10 2 1.753411526319550e+00 1.753411526334749e+00 1.51990e-11 2.27683e-10 3 -4.427867046737141e+00 -4.427867046733478e+00 3.66285e-12 3.24257e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 3.120530125397394e+00 3.120530125182210e+00 2.15184e-10 2.35461e-10 2 3.162640251782827e+00 3.162640251777201e+00 5.62661e-12 2.14017e-09 3 -4.142971868225276e+00 -4.142971868232144e+00 6.86828e-12 1.38102e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 -2.037781600144517e+00 -2.037781600205167e+00 6.06502e-11 9.58080e-10 2 -1.846050468082390e-01 -1.846050467951619e-01 1.30772e-11 1.15684e-10 3 2.030498570658902e+00 2.030498570659044e+00 1.42109e-13 9.69655e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 2.720172513591969e+00 2.720172513592968e+00 9.98313e-13 1.14627e-10 2 3.116172790507371e+00 3.116172790449560e+00 5.78111e-11 3.03014e-10 3 1.192777498288248e+00 1.192777498298690e+00 1.04414e-11 5.25002e-09 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.816416430778681e+00 2.816416430885652e+00 1.06971e-10 5.20505e-10 2 -5.071473809435032e-01 -5.071473809628017e-01 1.92985e-11 1.49280e-09 3 -5.516188343767481e+00 -5.516188343896753e+00 1.29273e-10 4.89154e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -8.226727884285131e-01 -8.226727884179871e-01 1.05260e-11 7.29661e-11 2 1.557354441440112e+00 1.557354441441336e+00 1.22369e-12 4.64203e-09 * 3 7.958404275372186e-01 7.958404275617207e-01 2.45021e-11 7.13555e-09 * ----------------------------------------------------------------------------------------------------- 18 C 1 -2.072667746639843e+00 -2.072667746688300e+00 4.84568e-11 6.07034e-10 2 2.433282313738518e+00 2.433282313697815e+00 4.07021e-11 2.37003e-10 3 6.376147192182478e+00 6.376147192270798e+00 8.83196e-11 1.39201e-08 * ----------------------------------------------------------------------------------------------------- 19 Fe 1 -2.257511119810746e+00 -2.257511119827366e+00 1.66196e-11 4.88681e-10 2 -1.021566900792361e+00 -1.021566900787901e+00 4.45977e-12 6.15641e-09 * 3 9.949825433037501e-01 9.949825433320656e-01 2.83155e-11 1.97313e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -8.225628217658204e-01 -8.225628217485135e-01 1.73069e-11 1.92225e-10 2 -1.640228386101164e+00 -1.640228386086791e+00 1.43734e-11 6.04003e-10 3 -2.363325582214942e+00 -2.363325582180182e+00 3.47598e-11 8.46532e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 3.728097319425347e+00 3.728097319374096e+00 5.12501e-11 1.35302e-10 2 -4.208169388957716e+00 -4.208169388947982e+00 9.73355e-12 8.97424e-11 3 -7.111609693057571e+00 -7.111609693021300e+00 3.62714e-11 5.16773e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 -1.175923716700016e+00 -1.175923716848666e+00 1.48650e-10 6.38322e-10 2 -1.810089207156685e+00 -1.810089207025723e+00 1.30962e-10 3.64051e-10 3 5.901977499333551e+00 5.901977499172236e+00 1.61315e-10 7.47623e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 2.511539407592911e+00 2.511539407639765e+00 4.68532e-11 3.83682e-10 2 -1.540274335136112e-02 -1.540274321055977e-02 1.40801e-10 2.85223e-09 * 3 3.354440011079536e-01 3.354440011675774e-01 5.96239e-11 1.03491e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.289469259957912e-01 -1.289469260710019e-01 7.52107e-11 3.52684e-10 2 3.223219450562089e+00 3.223219450418163e+00 1.43925e-10 7.56617e-10 3 1.535627143451565e-01 1.535627143733019e-01 2.81453e-11 1.66202e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.510869273095341e+00 -1.510869273088898e+00 6.44240e-12 1.71709e-10 2 -4.571236898770169e-01 -4.571236899176301e-01 4.06132e-11 1.11612e-09 3 2.567137995879234e+00 2.567137995865596e+00 1.36380e-11 3.85930e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -2.854590018905663e+00 -2.854590018885874e+00 1.97886e-11 2.67277e-10 2 -4.476225025247551e-01 -4.476225025072941e-01 1.74609e-11 1.60197e-10 3 9.360247656677776e-01 9.360247657176809e-01 4.99033e-11 2.95878e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 8.140885983681519e-02 8.140885986453075e-02 2.77156e-11 2.82131e-10 2 3.711114119859528e-01 3.711114119782202e-01 7.73265e-12 2.98017e-10 3 1.718752570448846e+00 1.718752570462455e+00 1.36089e-11 6.83478e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 1.911742834191687e+00 1.911742834154987e+00 3.67000e-11 4.80230e-10 2 -2.533582364003913e+00 -2.533582363950792e+00 5.31211e-11 3.21360e-10 3 -2.689721310264749e+00 -2.689721310295137e+00 3.03872e-11 5.46957e-09 * ----------------------------------------------------------------------------------------------------- 29 C 1 2.876223651070921e+00 2.876223651046764e+00 2.41562e-11 3.44529e-10 2 4.365161916295359e+00 4.365161916251989e+00 4.33698e-11 2.08924e-10 3 3.778154098210317e+00 3.778154098246179e+00 3.58629e-11 2.94734e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.038392293166444e+00 -1.038392293136068e+00 3.03766e-11 1.87309e-10 2 -2.421126874995507e+00 -2.421126874977219e+00 1.82885e-11 2.64638e-10 3 -1.550872851666095e+00 -1.550872851660210e+00 5.88440e-12 2.86849e-09 * ----------------------------------------------------------------------------------------------------- 31 Fe 1 -2.112428767685180e-01 -2.112428767742858e-01 5.76786e-12 5.42619e-11 2 2.255138458276778e-01 2.255138458059817e-01 2.16961e-11 2.23463e-09 3 -1.377032388674606e+00 -1.377032388681940e+00 7.33391e-12 1.65662e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.844108510393900e+00 2.844108510421268e+00 2.73679e-11 1.16596e-10 2 -2.684987204006814e-01 -2.684987203449463e-01 5.57351e-11 3.25312e-10 3 2.191874598951525e+00 2.191874598941645e+00 9.87965e-12 5.31469e-09 * ----------------------------------------------------------------------------------------------------- * 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 = 11, direction = 3: |F_model - F_numer| error = ----------------------- = 1.94307e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.24815e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 4.24815e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.