Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2020-07-14 16:47:59) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 Supported species : 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 = Cr | a0 = 3.7618465423583984 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 -3.468369410416094e-01 -3.468369411681699e-01 1.26560e-10 1.41846e-10 2 -3.255214849053283e-01 -3.255214852025612e-01 2.97233e-10 3.90179e-10 3 -7.727261712352687e-01 -7.727261713452108e-01 1.09942e-10 2.42778e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -5.887716196457680e-01 -5.887716196088359e-01 3.69320e-11 3.97289e-10 2 1.307902951724630e+00 1.307902951818960e+00 9.43308e-11 1.51643e-09 3 1.563262528005002e-01 1.563262528200888e-01 1.95887e-11 4.55202e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 7.404623777839031e-01 7.404623779452811e-01 1.61378e-10 1.50809e-09 2 2.122602099665568e-01 2.122602099491605e-01 1.73963e-11 5.56148e-10 3 1.100029490680604e+00 1.100029490888659e+00 2.08054e-10 6.98719e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 4.792844382392688e-01 4.792844383749754e-01 1.35707e-10 2.78907e-09 2 6.741728481695830e-01 6.741728482304985e-01 6.09155e-11 7.80052e-10 3 6.701531764766809e-01 6.701531764615741e-01 1.51068e-11 1.07024e-09 ----------------------------------------------------------------------------------------------------- 5 Cr 1 4.341084052000951e-01 4.341084051528250e-01 4.72701e-11 9.12821e-10 2 -1.051368916565800e+00 -1.051368916129429e+00 4.36371e-10 7.11771e-10 3 -2.688296598126291e-01 -2.688296598004279e-01 1.22012e-11 2.42972e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 1.109116976047115e+00 1.109116975971632e+00 7.54830e-11 1.45848e-09 2 9.836573710633587e-01 9.836573712445844e-01 1.81226e-10 1.32880e-10 3 -1.493006124992784e+00 -1.493006124905260e+00 8.75238e-11 1.27123e-09 ----------------------------------------------------------------------------------------------------- 7 Cr 1 8.943426553041669e-01 8.943426553853545e-01 8.11876e-11 1.52872e-09 2 -2.579503051013261e+00 -2.579503051056234e+00 4.29732e-11 9.80274e-10 3 -1.391265095541075e+00 -1.391265095628776e+00 8.77010e-11 1.42923e-09 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -2.831819865176479e+00 -2.831819864999053e+00 1.77426e-10 4.93244e-10 2 -8.522537806343716e-01 -8.522537807235356e-01 8.91640e-11 2.62241e-10 3 1.332235399316843e+00 1.332235399581972e+00 2.65129e-10 6.37928e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -4.321856980194065e-01 -4.321856979535773e-01 6.58292e-11 1.37673e-09 2 -9.052658945905461e-01 -9.052658945930911e-01 2.54508e-12 5.00898e-10 3 -7.726739659720043e-01 -7.726739662049040e-01 2.32900e-10 1.05268e-09 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -6.135024161733568e-01 -6.135024161904226e-01 1.70658e-11 5.53571e-10 2 9.457525031904841e-01 9.457525031363587e-01 5.41254e-11 7.80968e-10 3 -1.107789986136752e+00 -1.107789986297219e+00 1.60467e-10 1.82864e-08 * ----------------------------------------------------------------------------------------------------- 11 Cr 1 4.274197486636943e-01 4.274197485513112e-01 1.12383e-10 3.33853e-10 2 -1.229410022920107e+00 -1.229410022998310e+00 7.82028e-11 1.57620e-09 3 7.366148697175888e-01 7.366148700022308e-01 2.84642e-10 3.19398e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 2.137131911346424e-01 2.137131911654214e-01 3.07790e-11 2.53344e-10 2 5.801719700071237e-01 5.801719700782402e-01 7.11164e-11 1.19545e-10 3 6.487763082790446e-01 6.487763082378448e-01 4.11998e-11 8.42416e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -8.047936683981228e-01 -8.047936683298320e-01 6.82908e-11 6.35716e-10 2 -1.177304031508980e+00 -1.177304031563774e+00 5.47935e-11 9.22507e-10 3 -2.594716725053086e+00 -2.594716724885376e+00 1.67710e-10 1.73739e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -1.388905448402637e-01 -1.388905449181753e-01 7.79115e-11 4.72203e-10 2 -1.672009317365696e-02 -1.672009308066599e-02 9.29910e-11 3.96418e-10 3 2.810302942690334e-01 2.810302943145618e-01 4.55284e-11 1.85162e-09 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.658495203243047e+00 2.658495203088572e+00 1.54475e-10 5.50097e-10 2 -1.171682542927649e-01 -1.171682538690732e-01 4.23692e-10 3.70278e-09 * 3 5.858223046223702e-01 5.858223046515624e-01 2.91922e-11 1.61058e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 9.227008286564958e-01 9.227008285900596e-01 6.64362e-11 9.86341e-10 2 1.990383678869161e+00 1.990383678995442e+00 1.26280e-10 6.25700e-10 3 8.789644187256409e-01 8.789644185535493e-01 1.72092e-10 5.47763e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -3.028316381594907e-01 -3.028316381091454e-01 5.03453e-11 8.02601e-10 2 -1.773373639399201e-01 -1.773373638616243e-01 7.82959e-11 1.93802e-10 3 -7.778838178318644e-01 -7.778838177904301e-01 4.14343e-11 1.56042e-09 ----------------------------------------------------------------------------------------------------- 18 Cr 1 4.435347396399404e-01 4.435347396818545e-01 4.19141e-11 1.91161e-09 2 1.735415186682039e+00 1.735415186621349e+00 6.06901e-11 3.10775e-10 3 -4.089285840306880e-01 -4.089285839977301e-01 3.29579e-11 3.42553e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 7.627877420235011e-01 7.627877419761607e-01 4.73404e-11 2.76263e-09 2 -7.897331031328597e-01 -7.897331031590322e-01 2.61725e-11 3.82691e-10 3 6.313578306728699e-01 6.313578304845121e-01 1.88358e-10 5.47534e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 1.131517691696078e-01 1.131517691421306e-01 2.74771e-11 8.34888e-10 2 1.254410227435649e+00 1.254410227430476e+00 5.17364e-12 5.90316e-10 3 -2.737066107536074e-01 -2.737066108062512e-01 5.26438e-11 1.89429e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -2.202881899471047e+00 -2.202881899133158e+00 3.37889e-10 4.35719e-09 * 2 -7.653023549733488e-01 -7.653023548793922e-01 9.39565e-11 3.40654e-09 * 3 8.699251895705423e-02 8.699251894467776e-02 1.23765e-11 1.00781e-09 ----------------------------------------------------------------------------------------------------- 22 Cr 1 4.968471766953217e-01 4.968471765971023e-01 9.82194e-11 7.49423e-10 2 2.540373066394028e+00 2.540373066388001e+00 6.02718e-12 2.37378e-10 3 1.766565464124101e+00 1.766565464023899e+00 1.00202e-10 6.77730e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 1.746110857208456e-02 1.746110852749197e-02 4.45926e-11 8.35541e-10 2 2.980987616614805e-01 2.980987616512686e-01 1.02119e-11 4.46727e-10 3 1.464949324746046e-01 1.464949324727791e-01 1.82548e-12 4.34195e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 4.288126753926922e-01 4.288126755833284e-01 1.90636e-10 3.33089e-10 2 8.297487851130982e-01 8.297487852818999e-01 1.68802e-10 1.52540e-09 3 -4.505175493635403e-01 -4.505175493579720e-01 5.56832e-12 2.38930e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.049630897828597e+00 -1.049630897819656e+00 8.94085e-12 7.90955e-10 2 -1.222091574174608e+00 -1.222091574303499e+00 1.28891e-10 1.42002e-09 3 6.344198645254087e-01 6.344198647233450e-01 1.97936e-10 1.71212e-09 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -1.025005370352738e+00 -1.025005370507743e+00 1.55005e-10 4.65900e-10 2 1.287449385737022e+00 1.287449385583918e+00 1.53104e-10 3.83743e-10 3 -1.041410454594639e+00 -1.041410454594948e+00 3.09086e-13 1.81407e-09 ----------------------------------------------------------------------------------------------------- 27 Cr 1 6.988369929944752e-01 6.988369930523064e-01 5.78312e-11 8.59910e-10 2 -3.091151147391580e+00 -3.091151147325684e+00 6.58957e-11 1.16808e-09 3 3.040268154620802e-01 3.040268157179982e-01 2.55918e-10 1.10885e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -1.032107761825113e+00 -1.032107761897657e+00 7.25446e-11 4.38415e-10 2 1.017593694187928e+00 1.017593694197663e+00 9.73488e-12 7.72069e-11 3 -2.254057636200864e-01 -2.254057636654468e-01 4.53604e-11 6.90906e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -1.222223837968784e+00 -1.222223837892773e+00 7.60108e-11 6.13453e-10 2 -2.048088737501855e+00 -2.048088737583195e+00 8.13398e-11 4.31629e-10 3 2.365879653068784e-01 2.365879653244634e-01 1.75850e-11 4.84406e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 2.615739528689054e-01 2.615739529146651e-01 4.57597e-11 1.08703e-09 2 1.005689475773814e+00 1.005689475670226e+00 1.03588e-10 6.64506e-11 3 -3.156876737039861e-01 -3.156876734799819e-01 2.24004e-10 1.89783e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 8.975709388889163e-01 8.975709387487132e-01 1.40203e-10 1.42686e-09 2 -1.379028633157917e+00 -1.379028633014244e+00 1.43673e-10 4.74285e-10 3 7.950964875009345e-01 7.950964874951801e-01 5.75440e-12 6.44379e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 5.912612383829026e-01 5.912612387404997e-01 3.57597e-10 7.60859e-10 2 1.064168327900947e+00 1.064168327920429e+00 1.94817e-11 1.05869e-09 3 9.030537887297740e-01 9.030537886205980e-01 1.09176e-10 1.36949e-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 = 14, direction = 2: |F_model - F_numer| error = ----------------------- = 5.56163e-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 = 3.548373985290529 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -1.919311890727224e+00 -1.919311890824098e+00 9.68738e-11 2.22123e-09 2 -1.586804682990192e-01 -1.586804683694047e-01 7.03855e-11 3.70311e-10 3 -1.926741034465549e+00 -1.926741034476294e+00 1.07447e-11 4.87744e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 5.388607834985507e-01 5.388607834402348e-01 5.83159e-11 8.14461e-10 2 -1.316752322455383e+00 -1.316752322814421e+00 3.59037e-10 2.10633e-09 3 -2.290588833263307e+00 -2.290588833372176e+00 1.08869e-10 4.07729e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.284400727686804e+00 3.284400727599154e+00 8.76499e-11 9.56953e-10 2 -1.307889262810544e+00 -1.307889262826405e+00 1.58613e-11 4.28035e-10 3 2.430111190862971e+00 2.430111190347263e+00 5.15708e-10 1.50189e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.393352212000050e+00 -1.393352211768497e+00 2.31554e-10 8.08838e-10 2 3.507601759863322e+00 3.507601759625760e+00 2.37562e-10 2.05597e-09 3 -1.998663941160564e+00 -1.998663940659482e+00 5.01081e-10 1.54185e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.949126247026077e+00 -1.949126246944353e+00 8.17242e-11 1.18964e-09 2 -7.184895546474733e-01 -7.184895547886182e-01 1.41145e-10 8.51831e-10 3 -1.578471305895573e+00 -1.578471305942964e+00 4.73910e-11 2.76406e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 1.790481143417255e+00 1.790481143465095e+00 4.78397e-11 8.19254e-10 2 9.606305849094180e-01 9.606305850479059e-01 1.38488e-10 1.78243e-10 3 -1.893613488866842e+00 -1.893613489060349e+00 1.93507e-10 7.34057e-12 ----------------------------------------------------------------------------------------------------- 7 Fe 1 2.603098731834627e+00 2.603098731916375e+00 8.17484e-11 1.08633e-09 2 -4.335480307171468e-01 -4.335480305680128e-01 1.49134e-10 1.12126e-09 3 9.002896195134142e-01 9.002896193240705e-01 1.89344e-10 2.84864e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 4.126113253526845e-01 4.126113253073060e-01 4.53785e-11 3.74984e-09 2 -1.171237445759131e+00 -1.171237445780642e+00 2.15119e-11 1.18868e-09 3 2.672771290132440e+00 2.672771289877543e+00 2.54897e-10 1.03931e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -2.215916144042106e+00 -2.215916144075030e+00 3.29239e-11 2.53227e-10 2 -1.505996554866024e-01 -1.505996553948304e-01 9.17720e-11 5.51223e-10 3 -7.402875783621271e-01 -7.402875784671478e-01 1.05021e-10 7.58273e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 4.250577889119375e-01 4.250577889696262e-01 5.76887e-11 2.21487e-09 2 2.493119923529642e+00 2.493119923601727e+00 7.20854e-11 6.87980e-10 3 -1.895957313263904e+00 -1.895957313167944e+00 9.59604e-11 2.81488e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 7.222285142275111e-01 7.222285143252413e-01 9.77302e-11 1.69067e-09 2 -4.138996658214574e-01 -4.138996658649307e-01 4.34733e-11 3.06931e-09 3 1.203131640230839e+00 1.203131640316490e+00 8.56504e-11 1.32574e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -2.646936220267483e+00 -2.646936220608327e+00 3.40844e-10 6.46418e-10 2 1.914302335685626e+00 1.914302335627581e+00 5.80442e-11 3.09597e-09 3 2.220214699789309e+00 2.220214699839236e+00 4.99267e-11 8.48875e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.960069996246817e+00 1.960069996610304e+00 3.63487e-10 2.45311e-09 2 -9.967686768834850e-01 -9.967686766233649e-01 2.60120e-10 6.96156e-10 3 -1.106958035680816e+00 -1.106958035618896e+00 6.19202e-11 1.89831e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.984031730388168e-01 -7.984031734148661e-01 3.76049e-10 3.25334e-09 2 -7.298368522121944e-01 -7.298368523042601e-01 9.20657e-11 3.48099e-10 3 6.627599756927895e-01 6.627599756512570e-01 4.15326e-11 2.40877e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.604386441764449e+00 1.604386441984319e+00 2.19871e-10 8.64511e-10 2 1.252041880978150e+00 1.252041881005707e+00 2.75577e-11 4.51040e-10 3 -1.573334427555634e+00 -1.573334427520793e+00 3.48406e-11 6.06315e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -2.140311160281534e-01 -2.140311160977663e-01 6.96129e-11 8.24322e-10 2 1.487126309954446e+00 1.487126309881829e+00 7.26170e-11 1.42319e-09 3 -1.194077474117128e-01 -1.194077474796109e-01 6.78981e-11 2.70858e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.066566956772458e+00 -1.066566956651182e+00 1.21276e-10 7.02022e-10 2 -2.851536876028093e+00 -2.851536875636087e+00 3.92006e-10 2.27955e-11 3 1.917413158550127e+00 1.917413158695669e+00 1.45542e-10 3.21346e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -4.949069591383948e+00 -4.949069591294958e+00 8.89893e-11 6.44636e-10 2 2.118178879158802e-01 2.118178878161706e-01 9.97096e-11 1.06631e-09 3 -8.541748416452366e+00 -8.541748416262973e+00 1.89393e-10 7.22597e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 7.745427165196478e-01 7.745427164725066e-01 4.71412e-11 1.61998e-09 2 -6.602570301758978e+00 -6.602570301184002e+00 5.74976e-10 1.58853e-09 3 1.712717975635897e+00 1.712717975611052e+00 2.48459e-11 1.01400e-08 * ----------------------------------------------------------------------------------------------------- 20 Fe 1 -4.356471667753230e+00 -4.356471667709052e+00 4.41780e-11 1.35340e-09 2 1.944761144974700e+00 1.944761145238625e+00 2.63925e-10 6.96371e-10 3 1.882347971092149e+00 1.882347971007362e+00 8.47877e-11 1.80764e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.733142183788442e+00 -1.733142183454240e+00 3.34202e-10 7.92517e-10 2 -6.412412364615543e-01 -6.412412364300769e-01 3.14774e-11 5.60976e-10 3 1.299999571551004e+00 1.299999571759005e+00 2.08001e-10 6.16018e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 9.133989029677736e-01 9.133989030694440e-01 1.01670e-10 1.51248e-09 2 -4.206259082574877e+00 -4.206259082540807e+00 3.40696e-11 7.56301e-10 3 -2.730180025466838e+00 -2.730180025521620e+00 5.47820e-11 1.24763e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 3.782136398733847e-01 3.782136397175134e-01 1.55871e-10 1.56990e-10 2 -3.301745128120890e-01 -3.301745128618801e-01 4.97911e-11 8.56289e-10 3 1.161588628886105e-01 1.161588628982769e-01 9.66638e-12 1.73367e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 7.783503775700951e+00 7.783503775732758e+00 3.18066e-11 1.16889e-09 2 8.587959403541554e-01 8.587959404470767e-01 9.29213e-11 1.11360e-09 3 6.779319041000090e+00 6.779319041171339e+00 1.71250e-10 9.25003e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.791196672271137e+00 -1.791196672438943e+00 1.67807e-10 1.46063e-09 2 1.921931591261193e+00 1.921931591268254e+00 7.06146e-12 9.99909e-10 3 -1.047512707949529e+00 -1.047512708123129e+00 1.73599e-10 1.03487e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.262505807218816e+00 -1.262505806977150e+00 2.41665e-10 1.33068e-09 2 2.913793417608901e-01 2.913793417289509e-01 3.19392e-11 9.34757e-10 3 -1.233478020040656e+00 -1.233478019919332e+00 1.21323e-10 8.51197e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 2.014590729160743e+00 2.014590729271511e+00 1.10768e-10 1.38976e-09 2 -6.464349648758216e-01 -6.464349648576411e-01 1.81806e-11 4.16071e-10 3 1.268302566017937e+00 1.268302565979120e+00 3.88167e-11 4.86288e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -8.532103242466600e-01 -8.532103242868714e-01 4.02114e-11 5.69819e-10 2 8.961514410053176e-01 8.961514409534646e-01 5.18531e-11 5.43606e-10 3 -2.307651675724885e-01 -2.307651675398544e-01 3.26341e-11 3.56384e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.847260603964667e-01 -4.847260605893716e-01 1.92905e-10 3.85570e-10 2 1.578863967335843e+00 1.578863967366977e+00 3.11340e-11 1.18099e-09 3 -1.263617188450050e+00 -1.263617188477328e+00 2.72780e-11 5.05401e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 1.790941379179669e+00 1.790941379312258e+00 1.32589e-10 1.91926e-10 2 2.345656751451483e+00 2.345656751943765e+00 4.92283e-10 6.35541e-10 3 -2.443130998394412e+00 -2.443130998849647e+00 4.55235e-10 5.53717e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.725260442444209e+00 1.725260442527794e+00 8.35854e-11 1.68742e-10 2 4.708444425604971e-01 4.708444421870270e-01 3.73470e-10 1.59680e-09 3 5.380488405691435e+00 5.380488406030531e+00 3.39096e-10 2.32648e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -1.087680771825944e+00 -1.087680771760172e+00 6.57723e-11 6.30971e-10 2 5.408936060632876e-01 5.408936060897163e-01 2.64286e-11 1.42791e-09 3 2.168430261603356e+00 2.168430261475587e+00 1.27769e-10 3.58349e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 7.93192e-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 = Ni | a0 = 3.5184745788574228 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.095884767117339e+00 -1.095884767052371e+00 6.49678e-11 5.05887e-10 2 -1.119196968551278e+00 -1.119196968724820e+00 1.73543e-10 6.94293e-10 3 -1.825023384571688e+00 -1.825023384485287e+00 8.64011e-11 5.16505e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -5.260051976863984e-01 -5.260051977858414e-01 9.94430e-11 3.57279e-10 2 1.250412202310448e+00 1.250412202504394e+00 1.93946e-10 2.71814e-10 3 -1.492111791599801e+00 -1.492111791360801e+00 2.39000e-10 1.07778e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -2.987964752212052e-01 -2.987964752170769e-01 4.12825e-12 5.19975e-10 2 -1.582402729931112e+00 -1.582402730038950e+00 1.07838e-10 2.76274e-09 3 1.373210374019498e+00 1.373210374083658e+00 6.41602e-11 1.11550e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -5.497174523886974e-01 -5.497174524644393e-01 7.57419e-11 1.27150e-09 2 1.174054620622743e+00 1.174054620611227e+00 1.15157e-11 7.33677e-10 3 3.892564124502038e-01 3.892564124518466e-01 1.64274e-12 7.03849e-09 * ----------------------------------------------------------------------------------------------------- 5 Ni 1 1.507360389015259e+00 1.507360389288390e+00 2.73131e-10 4.63901e-10 2 -1.045440730288033e+00 -1.045440730446083e+00 1.58050e-10 4.89430e-09 * 3 -1.870238956149960e+00 -1.870238956571043e+00 4.21083e-10 5.35741e-09 * ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.353827370571683e+00 1.353827370397815e+00 1.73868e-10 4.22687e-10 2 -1.650682485407273e+00 -1.650682485053804e+00 3.53468e-10 8.33329e-10 3 -2.869721076539391e+00 -2.869721076728082e+00 1.88691e-10 3.94051e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.244819447458918e+00 1.244819447467457e+00 8.53850e-12 7.98909e-10 2 -1.601168180454977e+00 -1.601168180438665e+00 1.63112e-11 9.25074e-10 3 9.009441806487920e-01 9.009441806735261e-01 2.47341e-11 3.47901e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 8.287132166154978e-01 8.287132165317013e-01 8.37965e-11 1.14317e-10 2 8.408099270813080e-01 8.408099270852684e-01 3.96039e-12 3.03343e-09 3 -1.790254274760538e+00 -1.790254274642269e+00 1.18269e-10 4.06417e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.346718940786157e-01 1.346718942310179e-01 1.52402e-10 6.80750e-10 2 -4.266369469423959e-01 -4.266369468422131e-01 1.00183e-10 1.41229e-10 3 7.932900182585578e-03 7.932900179902613e-03 2.68296e-12 6.14744e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -7.696548408701215e-01 -7.696548409580338e-01 8.79123e-11 4.84175e-10 2 -4.396404847965229e-01 -4.396404848353272e-01 3.88043e-11 2.29199e-10 3 -7.296272803276882e-01 -7.296272802100127e-01 1.17676e-10 3.15586e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 7.510246795367951e-01 7.510246794743235e-01 6.24716e-11 2.72952e-09 2 1.732531795238599e+00 1.732531795254333e+00 1.57341e-11 1.58427e-09 3 7.923368810241275e-01 7.923368809398789e-01 8.42486e-11 6.67528e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 3.655359687263276e-01 3.655359686470319e-01 7.92957e-11 1.36484e-10 2 -3.670205322585561e-01 -3.670205323118723e-01 5.33161e-11 5.55618e-11 3 4.023614625265404e-01 4.023614627896277e-01 2.63087e-10 5.49338e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.373699895854938e+00 -2.373699895871721e+00 1.67835e-11 9.15936e-10 2 9.984668281214568e-01 9.984668280437541e-01 7.77027e-11 2.62453e-09 3 -1.133832880075617e+00 -1.133832879944741e+00 1.30876e-10 3.69659e-09 * ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.226610197540790e-01 -1.226610197893208e-01 3.52418e-11 3.52607e-10 2 -1.174552592456749e-01 -1.174552592967561e-01 5.10812e-11 1.38857e-10 3 4.343229968598444e-01 4.343229968801723e-01 2.03279e-11 3.44145e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.514789708194444e+00 1.514789708174106e+00 2.03380e-11 1.72149e-09 2 2.902412907338636e+00 2.902412907396531e+00 5.78950e-11 7.21390e-10 3 2.277978117118895e+00 2.277978116861937e+00 2.56958e-10 7.54163e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 6.879994704363990e-01 6.879994703634941e-01 7.29049e-11 8.06412e-10 2 -3.053514065152107e-01 -3.053514065309078e-01 1.56971e-11 3.20372e-10 3 7.683590823231458e-01 7.683590824419333e-01 1.18788e-10 8.69732e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.135813337595516e+00 -1.135813337629293e+00 3.37770e-11 1.51966e-10 2 -9.569756090454667e-01 -9.569756090931674e-01 4.77006e-11 1.47643e-09 3 -2.961761049655215e-01 -2.961761050050560e-01 3.95345e-11 1.86460e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -2.276509909896960e+00 -2.276509909964668e+00 6.77076e-11 1.54392e-10 2 1.538023021073417e+00 1.538023021032119e+00 4.12985e-11 3.56690e-10 3 2.459672945785687e+00 2.459672945806082e+00 2.03952e-11 3.17550e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.451196392028549e+00 1.451196392109251e+00 8.07023e-11 7.25621e-10 2 -8.639601191534360e-01 -8.639601190728260e-01 8.06100e-11 1.02298e-09 3 8.710700126574477e-01 8.710700126762371e-01 1.87894e-11 8.51611e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -6.946773784988866e-01 -6.946773785062135e-01 7.32692e-12 2.45601e-10 2 6.324673798511498e-01 6.324673800203834e-01 1.69234e-10 1.28585e-09 3 4.361723317520346e-01 4.361723317812212e-01 2.91865e-11 6.29575e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 2.058033907185822e-01 2.058033908509384e-01 1.32356e-10 5.43579e-10 2 -1.493224322644737e+00 -1.493224322721059e+00 7.63216e-11 6.65918e-11 3 2.478433467086560e-01 2.478433469222490e-01 2.13593e-10 6.99395e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.410788856154547e+00 2.410788856345310e+00 1.90763e-10 2.95775e-09 2 -1.594335170583243e+00 -1.594335170908079e+00 3.24836e-10 6.59753e-10 3 -6.361217146713442e-01 -6.361217145226167e-01 1.48727e-10 1.20205e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.046105269968170e+00 1.046105269953758e+00 1.44120e-11 7.17407e-10 2 -8.219694026210684e-01 -8.219694026064114e-01 1.46571e-11 8.57289e-10 3 -2.618466615916774e-02 -2.618466615417874e-02 4.98900e-12 2.93964e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.947962362078111e+00 -1.947962361740999e+00 3.37112e-10 6.68021e-11 2 1.367368328741798e+00 1.367368328792405e+00 5.06066e-11 1.09136e-09 3 1.578853969416003e+00 1.578853969343996e+00 7.20066e-11 1.76885e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -7.025499532461713e-01 -7.025499534309841e-01 1.84813e-10 9.60702e-10 2 6.072169070404806e-01 6.072169069484733e-01 9.20073e-11 5.53062e-10 3 -7.263861319102185e-01 -7.263861319341223e-01 2.39038e-11 2.82881e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -4.870881700916349e-01 -4.870881701599225e-01 6.82877e-11 1.89877e-09 2 8.201360812131498e-01 8.201360812846419e-01 7.14920e-11 3.09407e-09 3 -1.610071589724677e+00 -1.610071589921223e+00 1.96546e-10 2.73873e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 6.830830153902158e-01 6.830830155253003e-01 1.35084e-10 5.10893e-10 2 -1.201328637628759e+00 -1.201328637609417e+00 1.93421e-11 4.71798e-10 3 1.375280818305283e+00 1.375280818306038e+00 7.54730e-13 2.27470e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.302834465998449e-02 -2.302834464028781e-02 1.96967e-11 1.73372e-09 2 4.279978414082455e-02 4.279978407909618e-02 6.17284e-11 1.60946e-09 3 -1.293562559700377e-01 -1.293562558493956e-01 1.20642e-10 2.08675e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.585912348088368e+00 -2.585912348032418e+00 5.59495e-11 8.19803e-10 2 5.132501858047038e-01 5.132501856742764e-01 1.30427e-10 1.41365e-09 3 -9.256717166253480e-01 -9.256717165687982e-01 5.65498e-11 2.74256e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.001111432619514e+00 1.001111432607694e+00 1.18199e-11 3.42290e-10 2 6.508294098292248e-01 6.508294097287743e-01 1.00450e-10 5.52787e-10 3 -9.724744756901277e-01 -9.724744757016900e-01 1.15623e-11 3.89806e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.433459441818588e+00 1.433459441754722e+00 6.38669e-11 2.05517e-09 2 -6.729943279091573e-01 -6.729943279132605e-01 4.10327e-12 1.20004e-10 3 1.084674277940122e+00 1.084674277997941e+00 5.78193e-11 1.27789e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.030328490283695e+00 -1.030328490338171e+00 5.44755e-11 2.09876e-10 2 1.189003935568960e+00 1.189003935536515e+00 3.24454e-11 1.25440e-09 3 1.632982190022262e+00 1.632982190051565e+00 2.93028e-11 8.72626e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 28, direction = 2: |F_model - F_numer| error = ----------------------- = 1.44226e-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 = Cr Fe Ni | a0 = 3.7007508074933027 | (Configuration in file "config-CrFeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 7.039539770962502e-01 7.039539770936574e-01 2.59281e-12 2.69555e-10 2 5.853172316977355e-01 5.853172314241922e-01 2.73543e-10 7.37830e-10 3 4.793797230072845e-01 4.793797232040262e-01 1.96742e-10 4.24976e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -4.750513856669237e-01 -4.750513856169877e-01 4.99360e-11 8.27845e-10 2 1.963198737177194e-01 1.963198737680110e-01 5.02915e-11 1.99018e-09 3 2.357421770474227e-01 2.357421769624749e-01 8.49478e-11 2.46862e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -1.070791053776551e+00 -1.070791053713330e+00 6.32219e-11 1.96863e-09 2 -2.928328567497684e-01 -2.928328568900455e-01 1.40277e-10 1.07933e-09 3 -1.269544944561902e+00 -1.269544944548619e+00 1.32825e-11 6.39993e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -1.012294647190663e+00 -1.012294647032087e+00 1.58576e-10 7.34336e-10 2 -5.490005232976685e-01 -5.490005228773375e-01 4.20331e-10 2.99169e-10 3 -9.194581261811521e-01 -9.194581262338757e-01 5.27236e-11 4.91040e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -1.847252865134334e+00 -1.847252864978608e+00 1.55727e-10 2.69664e-10 2 -1.271439232158431e+00 -1.271439232194242e+00 3.58116e-11 2.76993e-10 3 -7.180516507797762e-01 -7.180516507763517e-01 3.42448e-12 8.16361e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 9.606566454908374e-01 9.606566455314488e-01 4.06114e-11 1.23319e-09 2 2.119369396749192e+00 2.119369396713730e+00 3.54614e-11 1.32844e-10 3 -9.021994462610242e-01 -9.021994463165243e-01 5.55000e-11 1.11116e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 7.040230920671435e-01 7.040230921342182e-01 6.70747e-11 2.46647e-09 2 -4.603667975872582e-01 -4.603667975900960e-01 2.83779e-12 6.09932e-10 3 2.495736526758126e+00 2.495736526676876e+00 8.12492e-11 1.57462e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.417279546723327e-01 -2.417279544585292e-01 2.13803e-10 6.02325e-10 2 -1.319655933888746e+00 -1.319655933807094e+00 8.16522e-11 7.86211e-10 3 -1.239511012655732e+00 -1.239511012773215e+00 1.17483e-10 6.44259e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -6.354160947168422e-02 -6.354160989311256e-02 4.21428e-10 5.02336e-10 2 -5.624148822494637e-03 -5.624148908295435e-03 8.58008e-11 5.64206e-10 3 -5.607262365912403e-01 -5.607262370435480e-01 4.52308e-10 6.16845e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 5.296217024883799e-01 5.296217023470785e-01 1.41301e-10 3.13608e-10 2 -4.420012081866232e-01 -4.420012081224427e-01 6.41805e-11 5.26573e-10 3 4.681582439464665e-01 4.681582440412831e-01 9.48165e-11 6.80909e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 1.180628986989198e+00 1.180628986745469e+00 2.43729e-10 2.14735e-09 2 6.092372029988872e-01 6.092372029215681e-01 7.73190e-11 3.77275e-10 3 -1.250831439050774e+00 -1.250831438935583e+00 1.15191e-10 2.38874e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -2.588972311583730e-01 -2.588972311259448e-01 3.24282e-11 1.16653e-10 2 1.846879451015085e-01 1.846879451195758e-01 1.80673e-11 2.63252e-10 3 2.434334262738954e-01 2.434334259646552e-01 3.09240e-10 1.99680e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.585390731214961e+00 -1.585390731210830e+00 4.13047e-12 5.92583e-10 2 4.191554561308943e-01 4.191554562024172e-01 7.15228e-11 4.09288e-10 3 -9.412850502229558e-01 -9.412850501395094e-01 8.34465e-11 1.16049e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 9.555857340394375e-01 9.555857340890797e-01 4.96422e-11 3.74412e-11 2 1.422563787594807e+00 1.422563787619676e+00 2.48692e-11 3.35514e-10 3 -2.307402361686798e+00 -2.307402361942722e+00 2.55923e-10 4.04459e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.043453665605877e+00 2.043453665418354e+00 1.87523e-10 1.33797e-09 2 -3.226228681653880e+00 -3.226228681808692e+00 1.54812e-10 6.45245e-10 3 2.896670022120322e+00 2.896670022173774e+00 5.34519e-11 1.16824e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 -2.813294348288163e+00 -2.813294348155448e+00 1.32715e-10 1.29639e-09 2 1.166297030719229e+00 1.166297030798401e+00 7.91722e-11 2.26692e-09 3 9.217164396755775e-01 9.217164397637586e-01 8.81811e-11 1.94611e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -5.798518717269936e-01 -5.798518717336441e-01 6.65046e-12 1.87472e-10 2 -3.447820490844681e-01 -3.447820489225746e-01 1.61893e-10 2.65157e-10 3 9.832683294318001e-02 9.832683293838940e-02 4.79061e-12 8.92677e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 2.094924231191190e+00 2.094924231048840e+00 1.42349e-10 7.68788e-10 2 -6.062722449544475e-01 -6.062722450460224e-01 9.15749e-11 6.81845e-10 3 -1.084773689500393e+00 -1.084773689409012e+00 9.13807e-11 2.30754e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 2.913252636814386e-01 2.913252634387586e-01 2.42680e-10 6.74665e-10 2 2.566103043887464e-01 2.566103046142739e-01 2.25528e-10 3.48135e-10 3 3.323285614234039e-01 3.323285613083038e-01 1.15100e-10 5.74672e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -2.041134726509487e+00 -2.041134726425707e+00 8.37801e-11 3.20286e-10 2 -1.808552864828641e+00 -1.808552864408476e+00 4.20166e-10 1.10415e-09 3 1.183359584848081e+00 1.183359584937796e+00 8.97142e-11 8.25561e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 1.141818719466428e+00 1.141818719555097e+00 8.86693e-11 7.42414e-10 2 -1.713932205392821e-01 -1.713932205061640e-01 3.31181e-11 3.92914e-10 3 1.254881039899975e+00 1.254881039871278e+00 2.86975e-11 3.33437e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 5.712459221367354e-01 5.712459222112605e-01 7.45251e-11 9.05541e-10 2 2.202821257770586e-01 2.202821256141480e-01 1.62911e-10 5.28008e-09 * 3 -1.024645848699258e+00 -1.024645848782236e+00 8.29781e-11 6.18308e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -3.294982454055372e-01 -3.294982453505209e-01 5.50164e-11 9.67848e-10 2 3.932582167372001e-02 3.932582169635212e-02 2.26321e-11 3.23236e-10 3 -5.549353295436361e-02 -5.549353296086820e-02 6.50459e-12 2.25927e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 5.634470244893814e-01 5.634470243519363e-01 1.37445e-10 1.37594e-10 2 -5.126106946317445e-01 -5.126106946336138e-01 1.86928e-12 1.27376e-09 3 1.044585083040400e-02 1.044585076189359e-02 6.85104e-11 2.33034e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -5.332640438382009e-01 -5.332640438444436e-01 6.24267e-12 5.69325e-10 2 -2.929767793097506e-01 -2.929767793570811e-01 4.73304e-11 4.02137e-10 3 -1.019174007687328e+00 -1.019174007613728e+00 7.35998e-11 9.60358e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 6.751619611406487e-01 6.751619611776104e-01 3.69617e-11 5.17569e-10 2 1.395408215012805e-01 1.395408212680213e-01 2.33259e-10 3.26328e-10 3 5.787697394292513e-01 5.787697395943272e-01 1.65076e-10 5.76443e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 1.102756278875343e+00 1.102756278801168e+00 7.41747e-11 4.77317e-10 2 2.963830221075555e+00 2.963830221149262e+00 7.37064e-11 6.19064e-10 3 4.735212659782351e-01 4.735212659085896e-01 6.96455e-11 1.02946e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 3.885767771951533e-01 3.885767773276164e-01 1.32463e-10 1.07457e-10 2 3.645431347023786e-01 3.645431347379663e-01 3.55878e-11 2.75498e-10 3 4.590838589938450e-01 4.590838589884574e-01 5.38758e-12 4.27082e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 4.960138928934651e-01 4.960138928877270e-01 5.73819e-12 4.22460e-10 2 2.043329404992046e+00 2.043329405092285e+00 1.00239e-10 1.29418e-09 3 2.190978860487906e+00 2.190978860422127e+00 6.57794e-11 7.99932e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -3.223145387413102e-01 -3.223145385623035e-01 1.79007e-10 4.95878e-10 2 2.738876477985287e-01 2.738876479358799e-01 1.37351e-10 6.64633e-10 3 -1.071236904516494e+00 -1.071236904564330e+00 4.78366e-11 1.05438e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -3.905224114500305e-01 -3.905224118386308e-01 3.88600e-10 1.94995e-09 2 -1.285065696814708e+00 -1.285065696889651e+00 7.49427e-11 2.95314e-10 3 3.914098747373066e-01 3.914098747656254e-01 2.83188e-11 3.16450e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -8.383662106013594e-01 -8.383662104773731e-01 1.23986e-10 4.30015e-10 2 -4.154944741113732e-01 -4.154944742571415e-01 1.45768e-10 2.68491e-09 3 -3.496077770514924e-01 -3.496077770679329e-01 1.64405e-11 3.08737e-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 = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 1.52558e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.52558e-08 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 1.52558e-08 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. === Verification check vc-forces-numerical-derivative end (2020-07-14 16:48:24) ===