!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 Supported species : Al Co Cr Fe Ni 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 = Al | a0 = 4.05000057220459 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.835389365461586e-02 1.835389361908082e-02 3.55350e-11 4.77145e-10 2 -3.925444024333880e-01 -3.925444024972910e-01 6.39030e-11 6.14433e-10 3 -7.599174981489799e-01 -7.599174979782485e-01 1.70731e-10 2.59086e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.219756150556768e-01 -8.219756154883572e-01 4.32680e-10 7.97531e-10 2 1.380896745038643e+00 1.380896745109964e+00 7.13209e-11 1.25475e-09 3 1.128474489725650e-01 1.128474489766039e-01 4.03889e-12 1.05986e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 7.679062798322734e-01 7.679062795888572e-01 2.43416e-10 2.29011e-09 2 -2.985192375813991e-01 -2.985192377539431e-01 1.72544e-10 2.33373e-10 3 5.947150755245890e-01 5.947150751518830e-01 3.72706e-10 2.97446e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 3.896478912678139e-01 3.896478916323621e-01 3.64548e-10 7.95280e-10 2 1.100402296970666e+00 1.100402296789856e+00 1.80810e-10 1.82908e-09 3 6.410484369484625e-01 6.410484377257420e-01 7.77280e-10 7.90982e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.715424209591052e-01 7.715424210426970e-01 8.35918e-11 2.06686e-09 2 -3.964979695199278e-01 -3.964979694208123e-01 9.91154e-11 3.70991e-09 3 4.155264210972188e-01 4.155264213283080e-01 2.31089e-10 7.71928e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -5.818301149967298e-01 -5.818301146875704e-01 3.09159e-10 1.94484e-09 2 6.137618553089799e-01 6.137618553566545e-01 4.76746e-11 1.12558e-09 3 5.066948555712958e-01 5.066948556618371e-01 9.05414e-11 1.59344e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 6.856726101637270e-01 6.856726102036940e-01 3.99669e-11 2.20782e-09 2 -2.748789812232772e+00 -2.748789812443518e+00 2.10746e-10 4.40372e-10 3 -3.166177018233133e+00 -3.166177018161216e+00 7.19176e-11 1.21881e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.829722519014638e+00 -1.829722519078592e+00 6.39540e-11 1.28418e-09 2 -1.240068322228263e+00 -1.240068322226339e+00 1.92424e-12 2.64887e-10 3 -7.584025065291192e-01 -7.584025065417970e-01 1.26777e-11 1.20868e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.028374599807365e-01 -1.028374599771673e-01 3.56927e-12 2.17182e-10 2 -1.087787442729655e+00 -1.087787442193889e+00 5.35765e-10 2.95612e-09 3 -8.398611088241825e-01 -8.398611090191950e-01 1.95012e-10 7.66959e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -9.059576811963970e-01 -9.059576812193270e-01 2.29300e-11 4.40227e-10 2 9.227973836342375e-01 9.227973836860661e-01 5.18287e-11 2.37407e-10 3 -1.534990032027779e+00 -1.534990032739355e+00 7.11576e-10 2.66359e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 -7.348194745843813e-01 -7.348194746062399e-01 2.18585e-11 1.34541e-09 2 -1.339224869543229e+00 -1.339224869042647e+00 5.00581e-10 9.58370e-10 3 1.745775384244154e+00 1.745775384496073e+00 2.51919e-10 6.62850e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.497901756582550e-01 2.497901759387737e-01 2.80519e-10 8.28564e-10 2 6.649525229869675e-01 6.649525229864699e-01 4.97602e-13 1.03244e-09 3 7.994579306956281e-01 7.994579306890397e-01 6.58840e-12 1.38711e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.918807217998481e+00 -1.918807217360053e+00 6.38428e-10 3.52450e-10 2 -2.715825575155586e+00 -2.715825575158549e+00 2.96385e-12 1.10840e-09 3 -3.584280753660514e+00 -3.584280753566005e+00 9.45088e-11 1.38118e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 9.387405168632701e-01 9.387405171284309e-01 2.65161e-10 7.40168e-10 2 1.525643948164714e+00 1.525643948184765e+00 2.00511e-11 3.09963e-09 3 -4.714032258030633e-01 -4.714032258005982e-01 2.46508e-12 1.46672e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 3.214241631823684e+00 3.214241631883563e+00 5.98792e-11 1.39719e-09 2 -1.242201630976968e+00 -1.242201630303255e+00 6.73714e-10 1.13793e-09 3 1.460688593336599e+00 1.460688592336781e+00 9.99818e-10 3.03684e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 9.610078274761173e-01 9.610078268857399e-01 5.90377e-10 3.09060e-09 2 2.349321083586764e+00 2.349321083646197e+00 5.94333e-11 9.31215e-10 3 1.384610566746244e+00 1.384610567091478e+00 3.45233e-10 1.59059e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 -8.208416419428780e-01 -8.208416413611850e-01 5.81693e-10 1.70237e-09 2 -1.338421327246595e+00 -1.338421327489743e+00 2.43148e-10 7.18317e-10 3 -1.941128388111906e+00 -1.941128388221240e+00 1.09335e-10 1.31704e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 7.665807057079771e-01 7.665807053271033e-01 3.80874e-10 1.67500e-09 2 2.208845582802847e+00 2.208845582692196e+00 1.10651e-10 1.30544e-09 3 -6.023986504914213e-01 -6.023986503168330e-01 1.74588e-10 9.00258e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 8.382472835737288e-01 8.382472835473443e-01 2.63845e-11 1.20676e-09 2 -8.675602017689509e-01 -8.675602016556216e-01 1.13329e-10 1.26130e-09 3 8.392037690953739e-01 8.392037693165982e-01 2.21224e-10 1.02962e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.287650988980033e-01 1.287650982259462e-01 6.72057e-10 1.24674e-07 * 2 2.015670805673970e+00 2.015670805840028e+00 1.66058e-10 1.61777e-09 3 1.122183605991997e+00 1.122183606356222e+00 3.64225e-10 2.27376e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.738505419174026e+00 -1.738505419286442e+00 1.12416e-10 2.92542e-09 2 -4.941958059683355e-01 -4.941958058576431e-01 1.10692e-10 1.63738e-09 3 4.614577673682789e-01 4.614577673143267e-01 5.39522e-11 4.78622e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 7.508757903422100e-01 7.508757903569886e-01 1.47786e-11 8.29372e-10 2 3.342106419023020e+00 3.342106419053805e+00 3.07852e-11 4.85032e-09 * 3 2.328242028161760e+00 2.328242028400562e+00 2.38802e-10 3.22565e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -4.585454209824717e-02 -4.585454223527514e-02 1.37028e-10 1.98375e-09 2 1.047732899919493e-01 1.047732898847455e-01 1.07204e-10 6.94779e-09 * 3 3.651541317840277e-01 3.651541308233522e-01 9.60675e-10 1.09215e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 9.307826498588889e-02 9.307826404542553e-02 9.40463e-10 2.18843e-09 2 6.729256102418079e-01 6.729256103684257e-01 1.26618e-10 8.80936e-10 3 -5.177657542046983e-01 -5.177657543738681e-01 1.69170e-10 5.94683e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -7.275002270724418e-01 -7.275002275165605e-01 4.44119e-10 1.03662e-09 2 -1.193700958990522e+00 -1.193700959353482e+00 3.62960e-10 5.17293e-10 3 -3.086332480273670e-01 -3.086332481213948e-01 9.40278e-11 1.35732e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -7.877336559012804e-01 -7.877336555253835e-01 3.75897e-10 6.73075e-10 2 1.480647396202700e+00 1.480647396068660e+00 1.34040e-10 5.85175e-10 3 -1.771648006527546e+00 -1.771648006371099e+00 1.56448e-10 7.12672e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.715813675679644e+00 1.715813675906201e+00 2.26556e-10 1.93970e-09 2 -4.416259208302995e+00 -4.416259208368621e+00 6.56257e-11 2.56464e-09 3 1.064398739821688e+00 1.064398739939220e+00 1.17532e-10 1.14608e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -2.015968029967917e+00 -2.015968029976597e+00 8.68061e-12 1.17546e-09 2 2.051598122800816e+00 2.051598122773055e+00 2.77613e-11 1.36906e-09 3 1.075033857513897e-01 1.075033855404660e-01 2.10924e-10 2.40824e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.089823509564215e+00 -1.089823509092084e+00 4.72131e-10 9.28975e-10 2 -1.363586278669273e+00 -1.363586278737078e+00 6.78051e-11 6.26371e-10 3 7.491469764158007e-01 7.491469759893323e-01 4.26468e-10 5.26607e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 6.958772569307159e-02 6.958772575209768e-02 5.90261e-11 9.87945e-10 2 9.347707648856385e-01 9.347707648360927e-01 4.95458e-11 8.16141e-10 3 5.306449100667276e-01 5.306449101209406e-01 5.42130e-11 7.51625e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 9.009441437499963e-01 9.009441427259745e-01 1.02402e-09 2.70530e-10 2 -1.245876883121276e+00 -1.245876882074287e+00 1.04699e-09 2.56636e-09 3 4.604518852538432e-01 4.604518850847612e-01 1.69082e-10 8.71619e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 8.613811722186641e-01 8.613811751345003e-01 2.91584e-09 1.51462e-09 2 1.011946099155415e+00 1.011946098058607e+00 1.09681e-09 1.12175e-09 3 5.668542777420666e-01 5.668542786500517e-01 9.07985e-10 1.29859e-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 = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 1.01040e-08 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 = Co | a0 = 3.5499996185302747 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 1.365339998754427e+00 1.365339999771902e+00 1.01747e-09 3.08365e-09 2 6.277363724333036e-01 6.277363727085689e-01 2.75265e-10 2.09440e-09 3 6.652573675068620e-01 6.652573676365348e-01 1.29673e-10 3.61713e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.072631283384296e+00 -1.072631284050766e+00 6.66470e-10 1.37378e-09 2 -1.746447728699882e+00 -1.746447728567857e+00 1.32024e-10 2.78050e-09 3 1.236995413263066e+00 1.236995414438016e+00 1.17495e-09 4.35471e-09 ----------------------------------------------------------------------------------------------------- 3 Co 1 -7.618124206493285e+00 -7.618124206646940e+00 1.53656e-10 8.40974e-10 2 -1.556217611856959e+00 -1.556217611908375e+00 5.14164e-11 9.75762e-10 3 -1.167795703481602e+00 -1.167795702886814e+00 5.94789e-10 6.33652e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.466876929319319e+00 1.466876929482244e+00 1.62925e-10 2.25297e-08 * 2 1.213488657941777e+00 1.213488658140015e+00 1.98238e-10 1.20996e-09 3 4.375294562840027e-01 4.375294580772904e-01 1.79329e-09 1.65716e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.185748148307163e+00 -1.185748148174373e+00 1.32790e-10 1.02066e-09 2 -4.646174438844365e-01 -4.646174436578333e-01 2.26603e-10 1.32178e-09 3 -4.730426366060859e+00 -4.730426366409713e+00 3.48853e-10 8.26899e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 2.688940738167679e+00 2.688940737891095e+00 2.76584e-10 2.96608e-09 2 -3.585892892526738e+00 -3.585892892360576e+00 1.66162e-10 1.98680e-09 3 4.572230209307533e-01 4.572230229869831e-01 2.05623e-09 2.22896e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 2.517798985951069e+00 2.517798985958243e+00 7.17382e-12 8.65268e-10 2 6.879204935838443e-01 6.879204937683118e-01 1.84467e-10 2.03983e-09 3 2.461426188112311e+00 2.461426188155477e+00 4.31659e-11 1.58984e-09 ----------------------------------------------------------------------------------------------------- 8 Co 1 3.723810793025435e+00 3.723810793072003e+00 4.65676e-11 3.23902e-09 2 5.881145716120519e+00 5.881145715975539e+00 1.44979e-10 6.73075e-09 3 -2.562116922583979e+00 -2.562116922520838e+00 6.31402e-11 2.28210e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 -2.961885922076914e+00 -2.961885921892903e+00 1.84011e-10 3.92098e-09 2 -4.239844823368434e+00 -4.239844823472597e+00 1.04164e-10 2.24841e-10 3 -1.462527956848479e+00 -1.462527956519395e+00 3.29083e-10 5.62801e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 4.724469256315484e+00 4.724469255997005e+00 3.18479e-10 3.43041e-09 2 4.741002718630597e+00 4.741002718075302e+00 5.55294e-10 4.29702e-10 3 -1.645821444035074e+00 -1.645821444074729e+00 3.96549e-11 5.79012e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 2.593642635853977e+00 2.593642637955528e+00 2.10155e-09 1.36899e-09 2 -6.138050503199066e+00 -6.138050503186617e+00 1.24496e-11 2.57223e-09 3 -3.167639233125285e+00 -3.167639232764707e+00 3.60578e-10 1.10373e-09 ----------------------------------------------------------------------------------------------------- 12 Co 1 -1.310440320107471e+00 -1.310440320477555e+00 3.70084e-10 1.57126e-06 * 2 2.311430620981570e+00 2.311430621553249e+00 5.71678e-10 1.20262e-09 3 8.628207813500611e-01 8.628207808909367e-01 4.59124e-10 1.20847e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 -7.049200542654771e+00 -7.049200543644663e+00 9.89892e-10 1.68011e-09 2 1.542612355486362e+00 1.542612355586286e+00 9.99245e-11 1.44841e-09 3 5.433171893060723e-01 5.433171886983250e-01 6.07747e-10 2.83501e-09 ----------------------------------------------------------------------------------------------------- 14 Co 1 3.921165575079918e+00 3.921165574967024e+00 1.12894e-10 9.80090e-10 2 3.753650966235061e+00 3.753650966016978e+00 2.18083e-10 7.32395e-10 3 -4.350620741727848e+00 -4.350620741765320e+00 3.74722e-11 1.70302e-09 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.828419737478655e+00 2.828419738032713e+00 5.54058e-10 3.36574e-09 2 -4.893630667222427e+00 -4.893630666360775e+00 8.61652e-10 3.30587e-09 3 1.838791974779001e-01 1.838791971037180e-01 3.74182e-10 1.63116e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 -4.833156343609304e+00 -4.833156344007288e+00 3.97984e-10 1.09848e-09 2 2.488336498022701e+00 2.488336498144489e+00 1.21787e-10 3.19050e-09 3 2.315987264571331e+00 2.315987264620532e+00 4.92006e-11 9.12313e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 9.709623011712706e-01 9.709623024059016e-01 1.23463e-09 8.11488e-10 2 4.948050189979425e-01 4.948050188055749e-01 1.92368e-10 2.52477e-09 3 -8.817450931913809e-01 -8.817450913601462e-01 1.83123e-09 6.94021e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -5.580546217977571e+00 -5.580546217671785e+00 3.05786e-10 5.29609e-10 2 -4.578190784540702e+00 -4.578190783863799e+00 6.76903e-10 9.23363e-10 3 3.112577639028823e+00 3.112577639079528e+00 5.07052e-11 1.23228e-09 ----------------------------------------------------------------------------------------------------- 19 Co 1 3.714345897965087e+00 3.714345897924913e+00 4.01745e-11 2.56886e-10 2 -2.150175370961557e+00 -2.150175371879178e+00 9.17620e-10 2.20325e-09 3 -1.227466409157008e+00 -1.227466410155631e+00 9.98623e-10 1.18982e-09 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.519638940964515e+00 -1.519638941324775e+00 3.60260e-10 1.84575e-09 2 4.477201327780536e+00 4.477201327742782e+00 3.77538e-11 2.33751e-09 3 -7.201236143192833e-01 -7.201236138596349e-01 4.59648e-10 4.42479e-11 ----------------------------------------------------------------------------------------------------- 21 Co 1 2.465186286716071e+00 2.465186287134028e+00 4.17957e-10 1.81108e-09 2 3.054834520889843e-01 3.054834520643477e-01 2.46366e-11 7.09680e-10 3 4.508418932230798e+00 4.508418932159666e+00 7.11324e-11 3.84876e-09 ----------------------------------------------------------------------------------------------------- 22 Co 1 6.067532909368746e-01 6.067532909129103e-01 2.39643e-11 9.05405e-10 2 -1.872223715646092e+00 -1.872223715655322e+00 9.22995e-12 8.33352e-10 3 1.687629592412415e+00 1.687629592195078e+00 2.17336e-10 8.37956e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 1.806307582249844e+00 1.806307581488170e+00 7.61675e-10 2.01041e-09 2 -1.718314110299909e+00 -1.718314110523695e+00 2.23787e-10 7.76804e-09 3 -8.445994307849632e-01 -8.445994314555959e-01 6.70633e-10 2.66638e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 -3.650862144314830e+00 -3.650862144028491e+00 2.86340e-10 2.71895e-09 2 2.454489152612009e+00 2.454489152578826e+00 3.31832e-11 1.18135e-09 3 -1.280390995910993e+00 -1.280390996230528e+00 3.19535e-10 4.33364e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 -2.518042867477807e+00 -2.518042867580649e+00 1.02842e-10 2.30114e-09 2 -5.819267308316414e+00 -5.819267308012760e+00 3.03654e-10 4.85152e-09 3 6.416191880778300e-01 6.416191874434654e-01 6.34365e-10 1.42928e-09 ----------------------------------------------------------------------------------------------------- 26 Co 1 -1.132882170630990e-01 -1.132882173616971e-01 2.98598e-10 1.18250e-09 2 7.493754613159321e+00 7.493754613673674e+00 5.14353e-10 4.49101e-09 3 1.514267672057903e-01 1.514267667542888e-01 4.51502e-10 3.91325e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 -4.621686416295374e+00 -4.621686416062333e+00 2.33040e-10 4.03718e-09 2 -4.783272178663273e+00 -4.783272178345535e+00 3.17738e-10 2.89328e-09 3 4.295528910290144e+00 4.295528910115221e+00 1.74923e-10 1.90890e-09 ----------------------------------------------------------------------------------------------------- 28 Co 1 7.414994113024770e-02 7.414994102037001e-02 1.09878e-10 1.73259e-09 2 1.730397824602802e+00 1.730397824749294e+00 1.46492e-10 1.98543e-09 3 1.903817166449830e+00 1.903817166379618e+00 7.02118e-11 4.87638e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 7.551493293450919e+00 7.551493294248897e+00 7.97978e-10 5.71573e-09 2 1.735372395770093e+00 1.735372394708661e+00 1.06143e-09 2.87592e-09 3 -1.445311203794589e+00 -1.445311205118595e+00 1.32401e-09 2.87096e-09 ----------------------------------------------------------------------------------------------------- 30 Co 1 -1.380228049680013e-01 -1.380228048842843e-01 8.37170e-11 5.72761e-11 2 2.060768971880343e+00 2.060768972298032e+00 4.17689e-10 1.32518e-09 3 -9.482131089803494e-01 -9.482131092144279e-01 2.34079e-10 6.17970e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -1.024118073161684e+00 -1.024118073063409e+00 9.82747e-11 5.69480e-09 2 -2.566778224957723e+00 -2.566778224313735e+00 6.43988e-10 4.15014e-09 3 1.126410661916076e+00 1.126410661429701e+00 4.86374e-10 3.17870e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 2.177729205289810e+00 2.177729205437144e+00 1.47335e-10 2.74835e-09 2 2.113326207815853e+00 2.113326207791038e+00 2.48144e-11 4.63878e-09 3 -1.570665124123705e-01 -1.570665126753653e-01 2.62995e-10 9.16677e-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 = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 4.49721e-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. MONOATOMIC STRUCTURE -- Species = Cr | a0 = 3.5299999237060566 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 1.427932972932664e+00 1.427932972836224e+00 9.64402e-11 1.33765e-09 2 1.630661400882688e+00 1.630661401062697e+00 1.80009e-10 4.77136e-10 3 1.577706706470844e+00 1.577706706296172e+00 1.74672e-10 2.46696e-09 ----------------------------------------------------------------------------------------------------- 2 Cr 1 9.837208658815353e-01 9.837208657518026e-01 1.29733e-10 3.85637e-09 2 -1.181441479951650e+00 -1.181441479945725e+00 5.92548e-12 7.38511e-10 3 9.322314774237135e-01 9.322314771958707e-01 2.27843e-10 2.59643e-09 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -2.041248822196418e-01 -2.041248823803532e-01 1.60711e-10 4.52121e-09 2 7.362360211376109e-01 7.362360208304336e-01 3.07177e-10 2.98994e-09 3 -1.343558634706985e+00 -1.343558635245093e+00 5.38107e-10 2.32266e-09 ----------------------------------------------------------------------------------------------------- 4 Cr 1 8.306724601947616e-01 8.306724600930294e-01 1.01732e-10 4.44506e-09 2 -2.102621706580313e+00 -2.102621706523103e+00 5.72093e-11 4.31641e-10 3 -2.335204134436157e+00 -2.335204134145276e+00 2.90881e-10 7.63575e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 6.068856191635434e-01 6.068856190679153e-01 9.56282e-11 4.13570e-10 2 -1.642304716454192e+00 -1.642304716296334e+00 1.57858e-10 8.86719e-10 3 -2.016708993815262e+00 -2.016708993788938e+00 2.63247e-11 2.43208e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 1.398727198563593e+00 1.398727198434446e+00 1.29147e-10 6.34129e-09 2 -3.346773837982642e+00 -3.346773837929666e+00 5.29763e-11 1.26937e-09 3 -2.597220166427372e+00 -2.597220166534602e+00 1.07230e-10 1.65131e-09 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -1.760965088618145e-01 -1.760965086662560e-01 1.95559e-10 8.58022e-10 2 -6.688984189640519e-01 -6.688984191137544e-01 1.49702e-10 1.23460e-09 3 1.373023292088428e+00 1.373023292211618e+00 1.23190e-10 2.46099e-09 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -1.408866205866614e+00 -1.408866206477160e+00 6.10546e-10 4.16978e-09 2 4.215206452835714e+00 4.215206452902118e+00 6.64038e-11 2.40542e-09 3 -1.392266098475840e+00 -1.392266099326996e+00 8.51156e-10 6.87524e-09 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -9.627679964795965e-01 -9.627679943165868e-01 2.16301e-09 1.57293e-09 2 1.873569292711332e+00 1.873569292805810e+00 9.44780e-11 3.92587e-10 3 8.599757300953372e-01 8.599757301397650e-01 4.44278e-11 2.11415e-09 ----------------------------------------------------------------------------------------------------- 10 Cr 1 1.370391367905354e-01 1.370391373960891e-01 6.05554e-10 8.09395e-10 2 8.270908396648019e-02 8.270908452961959e-02 5.63139e-10 1.71714e-09 3 -1.732707723348154e+00 -1.732707723485944e+00 1.37789e-10 4.68198e-09 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -3.861002435531609e+00 -3.861002435464025e+00 6.75842e-11 7.03655e-10 2 -2.932751451133301e+00 -2.932751450832938e+00 3.00363e-10 2.43744e-09 3 -1.561763265764241e+00 -1.561763265960769e+00 1.96528e-10 1.85585e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 1.798288341836756e-01 1.798288348741411e-01 6.90465e-10 2.96178e-09 2 1.530920417025528e+00 1.530920414189828e+00 2.83570e-09 4.14532e-09 3 -1.666927984509579e+00 -1.666927984477497e+00 3.20819e-11 9.02994e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -5.266934105199686e+00 -5.266934104932718e+00 2.66969e-10 3.04352e-09 2 1.781704399880582e+00 1.781704400301301e+00 4.20719e-10 3.33326e-10 3 -1.587050962905283e+00 -1.587050962910290e+00 5.00644e-12 2.83892e-09 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -4.987093791301528e-01 -4.987093791319957e-01 1.84286e-12 5.81504e-10 2 -3.847623555661344e-01 -3.847623554052221e-01 1.60912e-10 1.51123e-09 3 7.097839762348186e-01 7.097839764563310e-01 2.21512e-10 3.18310e-09 ----------------------------------------------------------------------------------------------------- 15 Cr 1 1.869368468610994e+00 1.869368468459562e+00 1.51432e-10 4.28018e-09 2 3.116563296467519e+00 3.116563297736584e+00 1.26907e-09 2.98029e-09 3 4.250717125546831e+00 4.250717126733205e+00 1.18637e-09 1.70546e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 7.268739730088088e-01 7.268739730269418e-01 1.81329e-11 5.95327e-09 2 1.694807795391787e+00 1.694807795377781e+00 1.40064e-11 3.37911e-09 3 -9.312987854455822e-01 -9.312987855071632e-01 6.15810e-11 8.07478e-09 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -3.881517161808347e+00 -3.881517162172673e+00 3.64326e-10 1.71013e-09 2 -8.480950529442300e-01 -8.480950517373280e-01 1.20690e-09 8.60620e-10 3 -1.080075052260470e+00 -1.080075052564509e+00 3.04039e-10 1.44352e-09 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -5.062845291822642e-01 -5.062845306276338e-01 1.44537e-09 5.54481e-09 2 2.515248758918635e+00 2.515248758372453e+00 5.46182e-10 4.01411e-10 3 -9.036450029012904e-01 -9.036450027293597e-01 1.71931e-10 3.67528e-09 ----------------------------------------------------------------------------------------------------- 19 Cr 1 2.490775668562071e+00 2.490775668465800e+00 9.62710e-11 1.16429e-09 2 -8.674063836244493e-01 -8.674063840418269e-01 4.17378e-10 6.48575e-10 3 2.055589112341860e+00 2.055589112359868e+00 1.80087e-11 1.35351e-09 ----------------------------------------------------------------------------------------------------- 20 Cr 1 6.173390741192928e-01 6.173390762591525e-01 2.13986e-09 2.91347e-09 2 1.306085170432734e+00 1.306085170523362e+00 9.06277e-11 2.02056e-09 3 -1.031613652245308e+00 -1.031613652277789e+00 3.24807e-11 3.09851e-09 ----------------------------------------------------------------------------------------------------- 21 Cr 1 3.962822873533822e-01 3.962822873668769e-01 1.34947e-11 3.14677e-09 2 -4.231996680754000e+00 -4.231996680975115e+00 2.21115e-10 1.72115e-09 3 -4.515696632133019e-01 -4.515696633643626e-01 1.51061e-10 4.35275e-09 ----------------------------------------------------------------------------------------------------- 22 Cr 1 9.996003819146373e-01 9.996003815489000e-01 3.65737e-10 4.14462e-09 2 -1.358489269306631e+00 -1.358489269014158e+00 2.92472e-10 1.06189e-09 3 9.706083417947907e-01 9.706083412576716e-01 5.37119e-10 8.40539e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 3.940240329000669e-01 3.940240329561152e-01 5.60483e-11 3.61401e-09 2 7.597015159085005e-01 7.597015159870220e-01 7.85214e-11 1.64904e-09 3 -3.942315506120082e-01 -3.942315506962735e-01 8.42653e-11 1.95826e-09 ----------------------------------------------------------------------------------------------------- 24 Cr 1 3.073479095003169e-01 3.073479096378613e-01 1.37544e-10 1.02442e-09 2 2.275367141029740e+00 2.275367141167745e+00 1.38005e-10 7.19417e-10 3 2.451555238581713e+00 2.451555238753030e+00 1.71317e-10 2.13479e-09 ----------------------------------------------------------------------------------------------------- 25 Cr 1 6.707656600947582e-01 6.707656599051831e-01 1.89575e-10 4.06388e-10 2 -1.010352932642069e+00 -1.010352932657733e+00 1.56630e-11 1.58155e-09 3 4.364092743917685e+00 4.364092743574594e+00 3.43091e-10 1.54485e-09 ----------------------------------------------------------------------------------------------------- 26 Cr 1 3.024116144913679e+00 3.024116144570026e+00 3.43653e-10 1.31830e-09 2 7.297613508713001e-02 7.297613523471612e-02 1.47586e-10 1.62919e-09 3 -3.307702839200251e+00 -3.307702839185936e+00 1.43152e-11 1.10063e-09 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -2.815122731308109e+00 -2.815122731056505e+00 2.51604e-10 2.36368e-09 2 -2.564307970667976e+00 -2.564307970327496e+00 3.40479e-10 1.09182e-09 3 8.695232437459678e-01 8.695232440699119e-01 3.23944e-10 1.09889e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -2.290224518566691e+00 -2.290224518475055e+00 9.16360e-11 8.24693e-10 2 -4.727095004204041e-01 -4.727095001595863e-01 2.60818e-10 3.24579e-10 3 1.829689971472650e+00 1.829689971473525e+00 8.74190e-13 2.64926e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 3.777176904219180e+00 3.777176903908527e+00 3.10653e-10 8.80069e-10 2 -6.164343367350416e-01 -6.164343367551300e-01 2.00885e-11 2.64859e-09 3 1.640774836927532e+00 1.640774838179909e+00 1.25238e-09 5.26335e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 3.642572087192247e-01 3.642572087614689e-01 4.22442e-11 1.83246e-09 2 -1.499656168538198e+00 -1.499656168699868e+00 1.61670e-10 4.53488e-09 3 1.375687708452680e+00 1.375687708508722e+00 5.60414e-11 3.11064e-09 ----------------------------------------------------------------------------------------------------- 31 Cr 1 -1.172688508681315e+00 -1.172688508640271e+00 4.10436e-11 7.41363e-10 2 1.277860623750712e+00 1.277860623695969e+00 5.47427e-11 6.63762e-10 3 -4.512311616820733e-02 -4.512311638562577e-02 2.17418e-10 4.34316e-09 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.841604161209121e+00 1.841604161232910e+00 2.37883e-11 4.28413e-09 2 8.593847568385884e-01 8.593847579738677e-01 1.13528e-09 3.37623e-09 3 -8.822918786595562e-01 -8.822918782779552e-01 3.81601e-10 3.93363e-09 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 10, direction = 2: |F_model - F_numer| error = ----------------------- = 6.80868e-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. MONOATOMIC STRUCTURE -- Species = Fe | a0 = 3.5600000381469727 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 6.309948874121313e+00 6.309948872376836e+00 1.74448e-09 6.38697e-09 2 5.027994085632728e+00 5.027994084406453e+00 1.22628e-09 3.82043e-09 3 4.765815456661498e+00 4.765815457600047e+00 9.38549e-10 1.01448e-08 * ----------------------------------------------------------------------------------------------------- 2 Fe 1 -3.358445755643725e+00 -3.358445755844361e+00 2.00636e-10 1.61358e-09 2 -3.521012609691994e+00 -3.521012610029870e+00 3.37876e-10 3.21943e-09 3 8.898901543263178e-01 8.898901544409122e-01 1.14594e-10 3.25324e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -5.820092558139520e-01 -5.820092555400997e-01 2.73852e-10 2.28233e-09 2 3.556622392784581e-01 3.556622392642803e-01 1.41778e-11 4.37752e-10 3 -7.938866719590340e-01 -7.938866714044929e-01 5.54541e-10 5.83865e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.762515311770703e+00 -1.762515311750586e+00 2.01170e-11 5.76135e-09 2 2.960230555496875e+00 2.960230556277150e+00 7.80275e-10 1.89885e-09 3 -6.267694148214157e+00 -6.267694148131453e+00 8.27036e-11 2.00192e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.747838059879067e-02 -1.747837859117129e-02 2.00762e-09 1.45805e-09 2 2.671672247465830e+00 2.671672247523673e+00 5.78431e-11 1.51640e-09 3 2.364897096434806e+00 2.364897096487950e+00 5.31433e-11 9.67846e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.588805035163784e+00 -1.588805035509639e+00 3.45854e-10 1.45719e-09 2 1.626620346727469e+00 1.626620347556954e+00 8.29485e-10 7.93374e-10 3 3.715048613806069e-01 3.715048616274908e-01 2.46884e-10 3.59788e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 3.075923558796722e+00 3.075923558560341e+00 2.36381e-10 4.20815e-09 2 -3.203282958197033e+00 -3.203282958141599e+00 5.54343e-11 6.60571e-10 3 1.333571668529964e+00 1.333571668806597e+00 2.76632e-10 1.72598e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -3.928470761709963e+00 -3.928470761150825e+00 5.59139e-10 1.16496e-09 2 1.842165546156449e+00 1.842165545988278e+00 1.68171e-10 2.02393e-09 3 -2.619302168504441e+00 -2.619302169090920e+00 5.86479e-10 3.55878e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.561585038548773e+00 1.561585036544014e+00 2.00476e-09 2.32899e-09 2 -1.040888018884712e+00 -1.040888018724985e+00 1.59727e-10 4.83840e-09 3 1.298944543097588e+00 1.298944542600221e+00 4.97367e-10 8.96215e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.199000174380515e+00 1.199000174926721e+00 5.46206e-10 4.16954e-10 2 -2.336820386599330e+00 -2.336820385994723e+00 6.04607e-10 2.10521e-09 3 3.306056434112032e+00 3.306056435691576e+00 1.57954e-09 1.88288e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -1.534983232796740e+00 -1.534983233018782e+00 2.22042e-10 2.50547e-09 2 4.960412505760209e+00 4.960412505805706e+00 4.54978e-11 8.06696e-09 3 -3.079019262641155e+00 -3.079019262051281e+00 5.89874e-10 5.12221e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.133583087542348e-01 3.133583088551108e-01 1.00876e-10 6.34778e-09 2 -2.019295624878364e+00 -2.019295624501554e+00 3.76810e-10 4.09483e-09 3 -1.028683044953137e+00 -1.028683044304372e+00 6.48765e-10 1.22886e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.450263791407030e+00 1.450263793748235e+00 2.34120e-09 5.60659e-09 2 2.885155387299432e+00 2.885155386405208e+00 8.94224e-10 4.09316e-09 3 -1.172897032468003e-01 -1.172897032685163e-01 2.17160e-11 2.07472e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -4.337683691826055e+00 -4.337683692082225e+00 2.56169e-10 3.54396e-09 2 -3.850258429810314e+00 -3.850258429958014e+00 1.47701e-10 2.34259e-09 3 4.896653827743334e+00 4.896653827659381e+00 8.39533e-11 2.97870e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 7.222801313997752e-01 7.222801316137795e-01 2.14004e-10 2.23823e-09 2 -2.255376211921052e+00 -2.255376211999546e+00 7.84945e-11 2.00312e-09 3 -4.139857252683684e+00 -4.139857253210153e+00 5.26470e-10 1.93760e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -2.394384539409497e+00 -2.394384539393648e+00 1.58491e-11 3.77072e-10 2 -3.285936712886446e-02 -3.285936656740909e-02 5.61455e-10 4.67899e-09 3 -3.878743345468584e+00 -3.878743345613485e+00 1.44901e-10 4.15627e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 3.007038316579002e-01 3.007038329806894e-01 1.32279e-09 8.94480e-09 2 -2.469054086401021e+00 -2.469054086437424e+00 3.64024e-11 1.42600e-09 3 1.430204228127132e+00 1.430204227238617e+00 8.88515e-10 2.21443e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.014892874886608e+00 1.014892874897015e+00 1.04070e-11 1.53513e-09 2 -4.146010239494989e+00 -4.146010239981428e+00 4.86439e-10 3.18184e-09 3 5.935762367695730e+00 5.935762367708654e+00 1.29239e-11 1.71891e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 4.494668484281665e+00 4.494668484570202e+00 2.88536e-10 2.29843e-09 2 -1.561013141733212e+00 -1.561013141600802e+00 1.32409e-10 1.03560e-09 3 -2.403143259929610e+00 -2.403143260068136e+00 1.38526e-10 2.08680e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.675887271709582e+00 -1.675887271806532e+00 9.69496e-11 1.75376e-09 2 4.670050427962648e+00 4.670050427485366e+00 4.77282e-10 3.73591e-09 3 -1.238569255236670e+00 -1.238569255040103e+00 1.96567e-10 9.45546e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.401547031281646e+00 -1.401547031445084e+00 1.63438e-10 2.04479e-09 2 -8.635698150376439e-01 -8.635698147512640e-01 2.86380e-10 2.37236e-09 3 3.506211846213555e+00 3.506211845704399e+00 5.09156e-10 2.67493e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 8.159955015242674e-01 8.159955013535352e-01 1.70732e-10 1.83014e-09 2 -1.274359246275395e+00 -1.274359246244528e+00 3.08671e-11 1.72868e-09 3 8.639059177701361e-01 8.639059170310953e-01 7.39041e-10 1.95796e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -3.775864176724524e+00 -3.775864174913884e+00 1.81064e-09 8.06521e-09 2 3.734433528006176e+00 3.734433528009415e+00 3.23919e-12 3.58015e-10 3 -5.605204368392114e+00 -5.605204368903362e+00 5.11248e-10 6.92476e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.788460135746623e-01 -1.788460136904279e-01 1.15766e-10 1.86924e-09 2 -7.855683641149173e-01 -7.855683640845754e-01 3.03418e-11 1.95202e-09 3 -9.103702317266663e-01 -9.103702308325881e-01 8.94078e-10 3.21515e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 9.976607980466842e-01 9.976607978112816e-01 2.35403e-10 2.85187e-09 2 8.783347594196258e-01 8.783347584261219e-01 9.93504e-10 5.04910e-09 3 -3.275786549493253e-01 -3.275786563525125e-01 1.40319e-09 3.45501e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 3.025193102564374e+00 3.025193102516460e+00 4.79137e-11 1.71191e-08 * 2 -9.528386578503280e-01 -9.528386576154922e-01 2.34836e-10 4.36745e-09 3 1.765258814041259e+00 1.765258814126627e+00 8.53688e-11 7.68116e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -5.335164323995897e+00 -5.335164323910152e+00 8.57447e-11 2.46905e-09 2 -1.430877272622549e+00 -1.430877272968504e+00 3.45955e-10 2.02811e-09 3 3.018297511814938e+00 3.018297511801064e+00 1.38738e-11 1.44982e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 4.820354623744403e+00 4.820354623642277e+00 1.02126e-10 6.12737e-10 2 -3.504455895894664e+00 -3.504455895253378e+00 6.41286e-10 3.69704e-09 3 -3.388959559165115e+00 -3.388959557064332e+00 2.10078e-09 1.77623e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 2.428860411506719e+00 2.428860412361317e+00 8.54598e-10 1.39783e-09 2 -1.992749540019781e+00 -1.992749540270532e+00 2.50751e-10 6.84429e-10 3 -3.621966295270490e+00 -3.621966295150712e+00 1.19778e-10 1.32847e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 1.783703304865423e+00 1.783703304811601e+00 5.38218e-11 1.63259e-09 2 6.489838584400940e+00 6.489838584159475e+00 2.41465e-10 1.76084e-09 3 -1.541204856063979e-01 -1.541204858326251e-01 2.26227e-10 1.04609e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -8.229634580878988e-01 -8.229634582412982e-01 1.53399e-10 1.30794e-09 2 -2.647353523338964e+00 -2.647353522274535e+00 1.06443e-09 1.76881e-09 3 3.329638958387258e+00 3.329638958812055e+00 4.24797e-10 2.16582e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -1.619344570378987e+00 -1.619344570361301e+00 1.76854e-11 6.09272e-10 2 1.785073176288288e+00 1.785073176494670e+00 2.06382e-10 2.09597e-09 3 4.977740216112284e-01 4.977740212675313e-01 3.43697e-10 2.25602e-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 = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 1.14863e-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 = Ni | a0 = 3.520000648498536 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.380211414517974e+00 1.380211412994680e+00 1.52329e-09 4.37295e-10 2 1.178075357656815e+00 1.178075357597724e+00 5.90910e-11 1.34281e-09 3 1.571714492192820e+00 1.571714492154390e+00 3.84297e-11 2.58395e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 2.055202454549036e+00 2.055202454563274e+00 1.42375e-11 2.78043e-09 2 -1.566824006971452e+00 -1.566824007192476e+00 2.21024e-10 1.77403e-09 3 5.284406722887631e-01 5.284406724847021e-01 1.95939e-10 1.55710e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -4.824229315352716e+00 -4.824229315639570e+00 2.86854e-10 1.75226e-09 2 -2.533996801403180e+00 -2.533996801243219e+00 1.59961e-10 2.64034e-09 3 -3.505234522181823e+00 -3.505234522280458e+00 9.86353e-11 3.44958e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 9.897648669775445e-01 9.897648673421414e-01 3.64597e-10 7.51100e-10 2 -1.049629172050304e+00 -1.049629171668026e+00 3.82278e-10 1.92732e-09 3 1.013712066766494e+00 1.013712066171442e+00 5.95052e-10 2.43186e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 5.873347876948514e-01 5.873347876054295e-01 8.94219e-11 3.84506e-09 2 1.745838895381341e+00 1.745838896358193e+00 9.76853e-10 2.11610e-09 3 1.430450928466133e+00 1.430450928806160e+00 3.40027e-10 2.09438e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.058811256926806e+00 -1.058811256600803e+00 3.26003e-10 1.78788e-09 2 -1.207982665183434e+00 -1.207982665152539e+00 3.08951e-11 1.59498e-09 3 1.066686621689534e+00 1.066686621404487e+00 2.85048e-10 3.12646e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.210552062218569e+00 -1.210552061978119e+00 2.40450e-10 7.82672e-09 2 1.595583622095670e+00 1.595583622185085e+00 8.94149e-11 3.65078e-09 3 -6.438130521156747e-01 -6.438130518941680e-01 2.21507e-10 3.22653e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.205640376976210e+00 2.205640377045974e+00 6.97642e-11 8.45248e-10 2 4.219591451332255e+00 4.219591450373384e+00 9.58871e-10 2.60321e-09 3 -2.612490604314373e+00 -2.612490604173325e+00 1.41048e-10 3.88976e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -4.862646742798138e-01 -4.862646745002455e-01 2.20432e-10 1.29671e-09 2 1.071655638448481e+00 1.071655638764105e+00 3.15624e-10 7.75912e-10 3 2.639507934113571e-01 2.639507933088572e-01 1.02500e-10 6.53705e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.778354611802033e+00 -1.778354611803994e+00 1.96110e-12 6.24986e-09 2 1.181657965718206e+00 1.181657965882883e+00 1.64677e-10 3.19996e-09 3 -7.456099025093509e-01 -7.456099023722010e-01 1.37150e-10 4.00583e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.884670031267539e-01 2.884670023283557e-01 7.98398e-10 1.21830e-09 2 -3.296616422313730e+00 -3.296616422001300e+00 3.12429e-10 6.66531e-10 3 -3.118551081376381e+00 -3.118551081874875e+00 4.98494e-10 1.54479e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.052287546124667e+00 1.052287546659434e+00 5.34767e-10 4.14664e-09 2 -8.708826689525943e-01 -8.708826701521346e-01 1.19954e-09 3.54496e-09 3 1.138278517398233e+00 1.138278517154832e+00 2.43401e-10 3.73461e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.737051051183928e+00 1.737051051771048e+00 5.87120e-10 1.26456e-09 2 -8.610865246105588e-01 -8.610865244318938e-01 1.78665e-10 7.31821e-10 3 4.901968483679672e-01 4.901968481469994e-01 2.20968e-10 8.98047e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.851318914065688e+00 -1.851318914400759e+00 3.35071e-10 9.14502e-10 2 -6.054776305446623e-01 -6.054776304467306e-01 9.79317e-11 2.02911e-09 3 2.862813228767966e-01 2.862813233830301e-01 5.06233e-10 1.67065e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -7.173622288053807e-01 -7.173622310547243e-01 2.24934e-09 2.49435e-09 2 -2.188886989102075e+00 -2.188886989249611e+00 1.47536e-10 2.54424e-09 3 8.276143425153406e-01 8.276143418575422e-01 6.57798e-10 1.89745e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 3.185994686857136e+00 3.185994687074523e+00 2.17387e-10 1.01778e-09 2 9.342489492024312e-01 9.342489493808893e-01 1.78458e-10 2.00349e-09 3 -2.028672522817470e+00 -2.028672522448320e+00 3.69150e-10 1.09105e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -8.148822423046946e-01 -8.148822427103617e-01 4.05667e-10 3.86606e-09 2 8.177764891595724e-01 8.177764862794413e-01 2.88013e-09 3.14971e-09 3 -2.067516871479618e+00 -2.067516871616597e+00 1.36979e-10 7.01504e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -3.190778933655935e+00 -3.190778933418613e+00 2.37321e-10 4.09123e-10 2 4.353334593292394e+00 4.353334593306796e+00 1.44018e-11 1.70911e-09 3 -2.752501891226120e+00 -2.752501890996549e+00 2.29571e-10 3.75988e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 2.153019471159656e+00 2.153019471300459e+00 1.40803e-10 2.38872e-09 2 -8.035411620699068e-01 -8.035411628444434e-01 7.74537e-10 2.74856e-10 3 2.277068606193102e+00 2.277068606633912e+00 4.40810e-10 1.99647e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.757038231149105e+00 -2.757038230686571e+00 4.62534e-10 2.33575e-09 2 -2.170454526069690e+00 -2.170454526626625e+00 5.56935e-10 5.83004e-10 3 5.172890439404538e-01 5.172890443003352e-01 3.59881e-10 2.10391e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 3.604782188465675e+00 3.604782188117194e+00 3.48481e-10 3.35913e-09 2 -3.248660828139529e+00 -3.248660828294965e+00 1.55436e-10 2.02310e-09 3 4.420167670877630e+00 4.420167671037004e+00 1.59374e-10 9.10808e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -2.198677951585939e-01 -2.198677952694218e-01 1.10828e-10 1.86383e-09 2 1.170125491126251e+00 1.170125490850848e+00 2.75403e-10 3.28730e-09 3 -1.746559644238488e+00 -1.746559644190418e+00 4.80700e-11 7.70516e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.571046039294170e+00 -1.571046039835516e+00 5.41346e-10 1.42278e-09 2 5.802783895091459e-01 5.802783893833158e-01 1.25830e-10 5.89646e-09 3 -7.459267224828104e-01 -7.459267235361074e-01 1.05330e-09 2.30860e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.851533190205354e+00 1.851533189796237e+00 4.09117e-10 6.25485e-10 2 -1.445758031083359e+00 -1.445758031090710e+00 7.35123e-12 1.09113e-09 3 3.519030327183692e+00 3.519030327047306e+00 1.36386e-10 1.62464e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -3.215270303900978e+00 -3.215270303826236e+00 7.47420e-11 1.39531e-09 2 -4.726946788476005e-01 -4.726946789726009e-01 1.25000e-10 9.56856e-10 3 -9.499933868647162e-01 -9.499933871188048e-01 2.54089e-10 9.86688e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -4.389555196945789e+00 -4.389555195570372e+00 1.37542e-09 3.01284e-09 2 3.993694337788972e+00 3.993694337736912e+00 5.20592e-11 1.04860e-09 3 4.651974624730464e-01 4.651974621915891e-01 2.81457e-10 2.80019e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.901476864966666e+00 2.901476865090204e+00 1.23538e-10 1.07570e-09 2 1.347584687932194e+00 1.347584687999227e+00 6.70333e-11 4.24125e-10 3 1.227015470743717e+00 1.227015470590408e+00 1.53309e-10 1.38839e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.036886279307608e+00 1.036886279287312e+00 2.02964e-11 4.71741e-09 2 -5.025627737350885e-01 -5.025627737256038e-01 9.48475e-12 7.01943e-10 3 -5.517952741392035e-01 -5.517952744565713e-01 3.17368e-10 4.42154e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 2.520812525069308e+00 2.520812525160010e+00 9.07021e-11 1.45678e-09 2 -1.015304326352099e+00 -1.015304325206071e+00 1.14603e-09 1.26892e-09 3 -2.388534606312552e+00 -2.388534606319515e+00 6.96332e-12 2.35325e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.874528091117057e-01 -1.874528090459608e-01 6.57450e-11 1.07022e-08 * 2 5.422977631110812e-01 5.422977631382438e-01 2.71626e-11 2.05176e-09 3 1.808496382102648e-01 1.808496382180082e-01 7.74339e-12 1.36346e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -9.562512219072015e-01 -9.562512220839562e-01 1.76755e-10 4.72726e-09 2 -1.333932873158597e+00 -1.333932873498229e+00 3.39632e-10 5.01460e-09 3 -2.206828815878770e-01 -2.206828816441096e-01 5.62326e-11 9.74042e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.678571129696812e+00 1.678571129414141e+00 2.82670e-10 8.35034e-10 2 4.425484488330521e-01 4.425484487391415e-01 9.39106e-11 2.87921e-09 3 2.853938138051116e+00 2.853938138090221e+00 3.91047e-11 1.18157e-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 = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 3.52190e-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 = Al Co Cr Fe Ni | a0 = 3.6177288655094166 | (Configuration in file "config-AlCoCrFeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 1.551768276750160e+00 1.551768276757369e+00 7.20890e-12 1.17002e-09 2 7.538401252185474e-01 7.538401252955305e-01 7.69831e-11 2.31924e-10 3 1.175054118222552e+00 1.175054118842624e+00 6.20072e-10 1.74897e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 5.487987350753947e-01 5.487987361863859e-01 1.11099e-09 3.03315e-09 2 -9.237101494497095e-01 -9.237101497404790e-01 2.90770e-10 1.75747e-09 3 1.569898879187897e-01 1.569898878892351e-01 2.95546e-11 2.58050e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 2.620763294613027e+00 2.620763294775033e+00 1.62006e-10 8.97887e-10 2 8.484206796687399e-01 8.484206799291226e-01 2.60383e-10 1.51539e-09 3 -4.141709997096566e+00 -4.141709997419775e+00 3.23209e-10 2.76585e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 7.904540353990669e-01 7.904540358499889e-01 4.50922e-10 1.43992e-09 2 -2.621194714854608e+00 -2.621194714963561e+00 1.08953e-10 1.37797e-09 3 6.319661945102646e-01 6.319661943259587e-01 1.84306e-10 1.23618e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 8.612139189657936e-01 8.612139193324869e-01 3.66693e-10 3.71486e-09 2 2.130161496919529e+00 2.130161496485398e+00 4.34131e-10 2.58894e-09 3 3.497886392510396e+00 3.497886392294233e+00 2.16163e-10 3.49924e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 4.704181340534819e-02 4.704181289417796e-02 5.11170e-10 2.63052e-09 2 -1.417083620534383e+00 -1.417083620366743e+00 1.67639e-10 8.03296e-09 3 5.143936507765212e-01 5.143936510151695e-01 2.38648e-10 3.16870e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.296351768217273e-01 1.296351772790202e-01 4.57293e-10 1.70865e-09 2 5.070648251919448e-01 5.070648253890251e-01 1.97080e-10 1.69907e-09 3 -2.820451898713916e+00 -2.820451899017258e+00 3.03342e-10 1.65626e-09 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.852063561277295e-01 -2.852063563692600e-01 2.41530e-10 7.26689e-10 2 -3.432676309059831e+00 -3.432676309428110e+00 3.68279e-10 3.19969e-09 3 -4.105192514018431e+00 -4.105192513390035e+00 6.28396e-10 2.33527e-09 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -1.704276347191325e-01 -1.704276368654856e-01 2.14635e-09 2.68954e-09 2 1.022197421260560e+00 1.022197421676568e+00 4.16008e-10 7.97689e-10 3 -7.406287028733954e-01 -7.406287031499819e-01 2.76586e-10 1.11142e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 3.211730010932516e+00 3.211730010818420e+00 1.14096e-10 3.16277e-10 2 2.629859851681370e-01 2.629859852530563e-01 8.49193e-11 3.66700e-09 3 -2.611618966440020e-01 -2.611618966945498e-01 5.05478e-11 1.03309e-09 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -5.864010978283128e-01 -5.864010978462678e-01 1.79550e-11 1.66275e-08 * 2 1.329852458575433e+00 1.329852458023284e+00 5.52149e-10 9.06027e-10 3 1.385235333248261e+00 1.385235333455334e+00 2.07072e-10 3.21948e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 1.408148392770863e-01 1.408148392747786e-01 2.30771e-12 4.39219e-09 2 -7.863869150375162e-02 -7.863869091161807e-02 5.92134e-10 4.08146e-10 3 1.307652356389324e+00 1.307652356191255e+00 1.98069e-10 2.25668e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.223780626922784e+00 -2.223780627013452e+00 9.06684e-11 2.43526e-09 2 1.787906380577844e+00 1.787906380830117e+00 2.52273e-10 3.52927e-09 3 -1.302177893903774e+00 -1.302177893690733e+00 2.13040e-10 7.02492e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -5.396600852532258e+00 -5.396600850975725e+00 1.55653e-09 3.97234e-09 2 -8.635546470774246e-01 -8.635546477987274e-01 7.21303e-10 9.82772e-10 3 1.670572258424917e+00 1.670572260328288e+00 1.90337e-09 4.01710e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.189352102229992e+00 1.189352102138028e+00 9.19640e-11 9.17935e-10 2 -1.318095056135391e+00 -1.318095056142062e+00 6.67155e-12 4.63511e-10 3 2.750756858008148e+00 2.750756858520488e+00 5.12341e-10 3.14329e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.513513867817670e+00 1.513513867827367e+00 9.69602e-12 3.11738e-09 2 -1.628473166887318e+00 -1.628473166785122e+00 1.02197e-10 5.85420e-10 3 -2.393884614027252e+00 -2.393884614460144e+00 4.32892e-10 3.18105e-09 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -2.773907522123642e+00 -2.773907520460057e+00 1.66359e-09 2.38016e-09 2 6.877250505639478e-01 6.877250502974356e-01 2.66512e-10 8.82617e-10 3 2.390898670911904e+00 2.390898669485753e+00 1.42615e-09 2.81707e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.515834220583104e+00 -1.515834220640203e+00 5.70988e-11 3.42105e-09 2 3.351197040841707e+00 3.351197039739458e+00 1.10225e-09 1.39048e-09 3 -2.290632192274237e+00 -2.290632193431522e+00 1.15728e-09 1.09233e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -6.793148304793357e-01 -6.793148307254354e-01 2.46100e-10 1.10200e-09 2 -1.047990163228147e+00 -1.047990162159530e+00 1.06862e-09 4.84507e-09 3 1.235359514613783e+00 1.235359514918408e+00 3.04624e-10 1.21630e-08 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 1.773454556323811e+00 1.773454556999722e+00 6.75911e-10 1.07970e-09 2 8.841913996042309e-01 8.841913987950999e-01 8.09131e-10 1.44217e-09 3 -1.674120867683781e+00 -1.674120867780443e+00 9.66618e-11 1.07210e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -3.470120164615928e+00 -3.470120164990414e+00 3.74487e-10 8.74107e-10 2 -3.519844257436550e+00 -3.519844257380633e+00 5.59166e-11 3.08064e-09 3 5.624084963095809e-01 5.624084963436925e-01 3.41116e-11 6.13809e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 6.593295676413381e+00 6.593295677031878e+00 6.18497e-10 2.51511e-09 2 7.929655846509235e-03 7.929655995370481e-03 1.48861e-10 4.22307e-10 3 -3.894998286852370e+00 -3.894998286874878e+00 2.25087e-11 3.58840e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.066962136100556e+00 -1.066962136018347e+00 8.22087e-11 9.08402e-10 2 7.449692633131288e-01 7.449692634049204e-01 9.17916e-11 2.24946e-09 3 -5.442968454622428e-01 -5.442968451582791e-01 3.03964e-10 2.85561e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.594143996134857e+00 -2.594143996819043e+00 6.84186e-10 3.89793e-09 2 -4.009178162600091e+00 -4.009178161673425e+00 9.26666e-10 1.60767e-09 3 4.929160326235054e+00 4.929160326434592e+00 1.99538e-10 1.53372e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 3.517680711285222e-01 3.517680709827628e-01 1.45759e-10 1.51959e-09 2 -9.544771955419136e-01 -9.544771956545880e-01 1.12674e-10 2.35400e-10 3 1.909981737232346e+00 1.909981736907049e+00 3.25297e-10 5.93298e-09 ----------------------------------------------------------------------------------------------------- 26 Cr 1 3.176783332373472e+00 3.176783332797733e+00 4.24261e-10 7.23027e-09 2 -7.710912320430437e-02 -7.710912261830073e-02 5.86004e-10 7.80356e-09 3 -2.418682355496539e+00 -2.418682355590769e+00 9.42295e-11 1.45024e-09 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -3.500298003464692e+00 -3.500298003460366e+00 4.32632e-12 2.85903e-09 2 1.921072113956964e+00 1.921072113881273e+00 7.56910e-11 1.52565e-09 3 -2.568355757886258e-01 -2.568355753869182e-01 4.01708e-10 1.16034e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -7.767221168957276e-01 -7.767221169794731e-01 8.37456e-11 3.23319e-09 2 -2.104839046403689e+00 -2.104839046617357e+00 2.13668e-10 1.43416e-09 3 1.061774517465819e+00 1.061774517925529e+00 4.59710e-10 1.17703e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.200534772664582e+00 -2.200534772632569e+00 3.20135e-11 1.25255e-09 2 2.862991452737354e+00 2.862991452763853e+00 2.64988e-11 2.17256e-09 3 -2.510597111648478e-01 -2.510597112969949e-01 1.32147e-10 2.97343e-09 ----------------------------------------------------------------------------------------------------- 30 Co 1 7.593879606602103e-01 7.593879607331896e-01 7.29793e-11 1.20031e-09 2 1.659437447271698e+00 1.659437446632409e+00 6.39289e-10 3.26542e-09 3 -1.490065007966746e+00 -1.490065014524367e+00 6.55762e-09 1.58550e-08 * ----------------------------------------------------------------------------------------------------- 31 Co 1 4.405101957366394e+00 4.405101957603541e+00 2.37146e-10 4.19798e-09 2 1.572647580157730e+00 1.572647579161064e+00 9.96665e-10 8.92084e-10 3 3.184596961351656e+00 3.184596961311533e+00 4.01230e-11 1.90052e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -2.424623294360932e+00 -2.424623294346693e+00 1.42397e-11 1.63395e-09 2 1.662273927043107e+00 1.662273926583097e+00 4.60010e-10 1.96642e-10 3 2.212110858374046e-01 2.212110850383595e-01 7.99045e-10 9.96461e-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 = 2: |F_model - F_numer| error = ----------------------- = 1.87727e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.14863e-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 1.14863e-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.