!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_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 = 3.53411388397 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 -7.632796155460073e+00 -7.632796155482857e+00 2.27836e-11 5.10691e-10 2 -3.653430907483442e+01 -3.653430907476974e+01 6.46807e-11 1.37398e-10 3 -4.370972354455014e+01 -4.370972354456983e+01 1.96891e-11 1.29684e-08 * ----------------------------------------------------------------------------------------------------- 2 Cr 1 -5.552827203494904e+01 -5.552827203489500e+01 5.40368e-11 6.05986e-10 2 5.103754686117560e+01 5.103754686108393e+01 9.16671e-11 1.98791e-08 * 3 -7.802877214791176e+00 -7.802877214825927e+00 3.47509e-11 1.75228e-09 ----------------------------------------------------------------------------------------------------- 3 Cr 1 1.898464266837936e+01 1.898464266838482e+01 5.46407e-12 4.23346e-09 * 2 -2.124932873647421e+01 -2.124932873654746e+01 7.32463e-11 1.89855e-08 * 3 1.177355814985391e+01 1.177355814996529e+01 1.11376e-10 5.40492e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -1.279383810474952e+01 -1.279383810474278e+01 6.73772e-12 2.35518e-10 2 5.385553171778690e+01 5.385553171784409e+01 5.71987e-11 5.93715e-10 3 3.789344764226600e+01 3.789344764227222e+01 6.22435e-12 3.95190e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.781349596701353e+01 5.781349596704701e+01 3.34808e-11 5.46883e-10 2 -4.571353933163326e+01 -4.571353933170666e+01 7.33991e-11 7.02443e-11 3 2.018261554013352e+00 2.018261554100614e+00 8.72622e-11 4.39071e-09 * ----------------------------------------------------------------------------------------------------- 6 Cr 1 5.410024329340171e-01 5.410024329363166e-01 2.29949e-12 1.09784e-10 2 7.896051962206031e-01 7.896051962063162e-01 1.42869e-11 2.23483e-10 3 -4.239217885751435e-01 -4.239217885761675e-01 1.02407e-12 1.06484e-09 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -1.082428453021071e+01 -1.082428453023350e+01 2.27889e-11 7.43238e-10 2 -4.555600552486790e+01 -4.555600552500623e+01 1.38328e-10 3.98551e-10 3 -4.644607389658857e+01 -4.644607389663732e+01 4.87574e-11 6.67015e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -6.923962393571668e+01 -6.923962393574652e+01 2.98428e-11 1.71354e-10 2 -7.600197625386458e+01 -7.600197625397061e+01 1.06027e-10 2.41609e-09 3 3.157882068993533e+00 3.157882068918651e+00 7.48823e-11 7.61372e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -1.972381936297061e+01 -1.972381936285959e+01 1.11015e-10 3.49836e-10 2 -5.360286946949362e+01 -5.360286946931939e+01 1.74225e-10 7.47868e-10 3 -7.110596781605068e+01 -7.110596781595248e+01 9.81970e-11 3.24306e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 1.224156280391533e+01 1.224156280387105e+01 4.42775e-11 1.86792e-09 2 2.092054659385250e+01 2.092054659388246e+01 2.99600e-11 1.13584e-10 3 -9.717620392791821e+00 -9.717620392814791e+00 2.29701e-11 1.18746e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 1.240988088906369e+01 1.240988088893642e+01 1.27265e-10 6.93278e-10 2 -5.848548441592838e+00 -5.848548441620770e+00 2.79323e-11 2.43792e-10 3 1.658504892642303e+01 1.658504892627792e+01 1.45111e-10 5.73827e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -1.477881608756952e+01 -1.477881608756950e+01 1.24345e-14 2.18789e-10 2 3.828925984663118e+01 3.828925984661659e+01 1.45874e-11 1.53246e-09 3 5.458491742901308e+01 5.458491742892704e+01 8.60467e-11 5.11307e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -6.777134810373707e+01 -6.777134810347870e+01 2.58368e-10 4.93159e-10 2 -4.940782332319816e+01 -4.940782332322323e+01 2.50679e-11 1.09744e-09 3 -5.263985280317168e+01 -5.263985280317286e+01 1.18661e-12 6.44626e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 4.084897529577084e+01 4.084897529562217e+01 1.48667e-10 4.69257e-10 2 4.673435749970366e+01 4.673435749960708e+01 9.65770e-11 1.63666e-10 3 -8.444254562506412e+00 -8.444254562455741e+00 5.06706e-11 2.59528e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 9.819950945289366e+01 9.819950945308733e+01 1.93666e-10 9.16586e-10 2 6.151001982358632e+01 6.151001982372411e+01 1.37796e-10 5.31323e-10 3 4.022141161243411e+01 4.022141161244494e+01 1.08287e-11 2.84359e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 5.928948799395697e+00 5.928948799347174e+00 4.85230e-11 1.92635e-10 2 1.679822878807607e+01 1.679822878803855e+01 3.75131e-11 1.97531e-10 3 2.953812929279491e+01 2.953812929287888e+01 8.39719e-11 4.10143e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -1.438001251772829e+01 -1.438001251768456e+01 4.37339e-11 1.72227e-10 2 -2.456077460841946e+00 -2.456077460813947e+00 2.79989e-11 7.52731e-11 3 -1.359382790536105e+01 -1.359382790533970e+01 2.13500e-11 7.55382e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 1.331257415483044e+01 1.331257415487565e+01 4.52136e-11 1.26784e-10 2 7.042490269834646e+01 7.042490269833544e+01 1.10134e-11 1.98696e-10 3 -6.593202204830088e+01 -6.593202204818837e+01 1.12507e-10 3.00574e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 1.288899277487385e+01 1.288899277486837e+01 5.48006e-12 3.44432e-10 2 -7.737781831453651e+01 -7.737781831452736e+01 9.15179e-12 5.23272e-10 3 7.646540555548694e+01 7.646540555545127e+01 3.56692e-11 3.58276e-09 * ----------------------------------------------------------------------------------------------------- 20 Cr 1 -1.185810002731533e+01 -1.185810002724501e+01 7.03189e-11 4.32259e-10 2 1.183870508090083e+01 1.183870508090555e+01 4.71623e-12 6.98694e-11 3 2.203590884398218e+00 2.203590884407098e+00 8.87956e-12 1.84308e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.669091423219626e+00 -1.669091423254108e+00 3.44824e-11 1.30396e-10 2 -6.460918008455384e-01 -6.460918008545908e-01 9.05243e-12 2.29544e-10 3 -1.229415303151273e+00 -1.229415303151724e+00 4.50529e-13 7.86260e-11 ----------------------------------------------------------------------------------------------------- 22 Cr 1 1.341233891942428e+01 1.341233891942742e+01 3.14238e-12 1.37355e-10 2 4.533934093197110e+01 4.533934093196165e+01 9.45022e-12 6.36931e-11 3 4.658501042046382e+01 4.658501042047033e+01 6.50147e-12 1.87385e-09 ----------------------------------------------------------------------------------------------------- 23 Cr 1 1.884428798875641e+00 1.884428798813097e+00 6.25446e-11 1.84854e-09 2 -1.424251353575384e+00 -1.424251353556810e+00 1.85736e-11 5.70330e-10 3 1.389100590706423e+00 1.389100590690244e+00 1.61791e-11 1.00747e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -1.251868072901917e+00 -1.251868072918088e+00 1.61706e-11 9.98490e-10 2 2.245881551607665e+00 2.245881551629865e+00 2.22005e-11 3.20290e-10 3 3.161997645617471e-01 3.161997645573785e-01 4.36862e-12 6.34653e-11 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -5.031537551650536e-01 -5.031537551801742e-01 1.51207e-11 6.63227e-11 2 -1.901039350035042e+00 -1.901039350025466e+00 9.57523e-12 2.63843e-10 3 -1.713717286093440e+00 -1.713717286082002e+00 1.14377e-11 8.29778e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -3.572767375639452e-02 -3.572767375112715e-02 5.26737e-12 6.72990e-11 2 1.548569773199341e+00 1.548569773204172e+00 4.83147e-12 9.41960e-10 3 -2.941945528257352e+00 -2.941945528211556e+00 4.57958e-11 1.30544e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -1.503718510619025e+01 -1.503718510622879e+01 3.85398e-11 8.76009e-10 2 -8.604768420637913e+01 -8.604768420629441e+01 8.47251e-11 3.42946e-09 * 3 -9.926235447536760e-01 -9.926235449656085e-01 2.11932e-10 1.18014e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -4.482946851718646e+01 -4.482946851719556e+01 9.10205e-12 1.24480e-10 2 4.242696229620420e+01 4.242696229611769e+01 8.65086e-11 4.15897e-09 * 3 -4.397064455799303e-01 -4.397064455521751e-01 2.77552e-11 8.26123e-11 ----------------------------------------------------------------------------------------------------- 29 Cr 1 2.439139601532414e-01 2.439139600562022e-01 9.70392e-11 5.63923e-10 2 -1.345313947810168e+01 -1.345313947811112e+01 9.44311e-12 1.58794e-10 3 -1.854722541866067e+01 -1.854722541867624e+01 1.55715e-11 3.80162e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 3.669557777916624e-01 3.669557777872405e-01 4.42191e-12 1.22616e-10 2 1.292982854760573e+00 1.292982854752154e+00 8.41882e-12 3.79227e-10 3 -8.761056759566852e-01 -8.761056759456637e-01 1.10215e-11 8.30321e-11 ----------------------------------------------------------------------------------------------------- 31 Cr 1 3.642470791435706e+00 3.642470791404762e+00 3.09432e-11 4.07062e-10 2 -1.773272709717409e+00 -1.773272709716646e+00 7.63389e-13 1.00580e-10 3 3.387925596548918e+00 3.387925596481638e+00 6.72800e-11 3.89460e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 5.513771192207567e+01 5.513771192213731e+01 6.16396e-11 3.37150e-09 * 2 5.394133331596867e+01 5.394133331598776e+01 1.90923e-11 2.37948e-09 3 2.043699168718259e+01 2.043699168728339e+01 1.00798e-10 2.15053e-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 dicontinuities. Maximum error obtained for particle = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 3.97842e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Fe | a0 = 3.56200790405 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 7.966351483656082e-01 7.966351483675805e-01 1.97231e-12 2.78079e-10 2 9.156000245765589e-01 9.156000245853142e-01 8.75533e-12 6.22908e-11 3 1.156554292888955e+00 1.156554292892836e+00 3.88112e-12 5.56540e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.006472122516241e+00 -2.006472122500595e+00 1.56462e-11 2.09776e-10 2 1.706704015504971e+00 1.706704015525935e+00 2.09643e-11 1.23382e-10 3 1.070237283870287e+00 1.070237283906899e+00 3.66116e-11 4.08893e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 5.243095813991176e+00 5.243095814010858e+00 1.96820e-11 3.65572e-10 2 -3.364590763649547e-01 -3.364590763729357e-01 7.98100e-12 2.80589e-10 3 -4.099068466160586e+00 -4.099068466150309e+00 1.02762e-11 1.31029e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.990322648567425e+00 -1.990322648564994e+00 2.43050e-12 5.98482e-10 2 6.237249784459681e+00 6.237249784467890e+00 8.20854e-12 1.39824e-10 3 -8.665497630576464e+00 -8.665497630579507e+00 3.04290e-12 4.81416e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -3.547573182343847e+00 -3.547573182285369e+00 5.84781e-11 1.77032e-09 2 -1.325212025448199e+00 -1.325212025459892e+00 1.16933e-11 8.54672e-12 3 -3.746792378500109e+00 -3.746792378432807e+00 6.73017e-11 3.40056e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 1.442930638301756e+00 1.442930638277218e+00 2.45375e-11 1.19722e-10 2 -2.241158427940035e+00 -2.241158427937091e+00 2.94431e-12 5.16416e-10 3 -4.576073021712679e+00 -4.576073021767762e+00 5.50830e-11 2.01055e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 3.174960078611806e+00 3.174960078644488e+00 3.26819e-11 1.07308e-10 2 -1.094470572084527e+00 -1.094470572020112e+00 6.44154e-11 6.32566e-10 3 5.496834078419019e+00 5.496834078447514e+00 2.84954e-11 1.31546e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -3.315703559165687e+00 -3.315703559200098e+00 3.44116e-11 3.30895e-10 2 -3.412316274711118e+00 -3.412316274733496e+00 2.23777e-11 2.07760e-09 * 3 -1.940061371859758e+00 -1.940061371850674e+00 9.08407e-12 1.67903e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -3.575203184685013e+00 -3.575203184714991e+00 2.99787e-11 3.55134e-11 2 -4.499749748664160e+00 -4.499749748640217e+00 2.39426e-11 1.08401e-10 3 1.041712926069222e+00 1.041712926052405e+00 1.68170e-11 1.14774e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 5.384475843632244e+00 5.384475843634259e+00 2.01439e-12 4.46268e-10 2 5.070721053507237e+00 5.070721053486409e+00 2.08278e-11 1.67790e-10 3 -3.725879329910327e+00 -3.725879329853573e+00 5.67542e-11 4.89650e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 4.192301718821175e-01 4.192301718713803e-01 1.07372e-11 4.37586e-09 * 2 -5.506810484104461e+00 -5.506810484077092e+00 2.73692e-11 4.98532e-10 3 1.037238794523787e+00 1.037238794410186e+00 1.13601e-10 6.19780e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.413332163808874e+00 -1.413332163793483e+00 1.53915e-11 1.89010e-10 2 9.463993904541513e-01 9.463993904781394e-01 2.39880e-11 2.19371e-10 3 1.457526590327593e+00 1.457526590324890e+00 2.70295e-12 6.26059e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -5.633622462201144e+00 -5.633622462200907e+00 2.37144e-13 2.82221e-10 2 -4.052972524836052e+00 -4.052972524718815e+00 1.17238e-10 5.03805e-10 3 -2.790174454648759e+00 -2.790174454657873e+00 9.11404e-12 4.14667e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 5.705682310012371e+00 5.705682310006303e+00 6.06803e-12 1.62055e-09 2 4.063438003690788e+00 4.063438003689444e+00 1.34381e-12 3.88641e-10 3 -1.744292093774743e+00 -1.744292093775056e+00 3.13305e-13 2.93900e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 4.350838877173438e+00 4.350838877205868e+00 3.24301e-11 4.60203e-10 2 6.517195131000812e+00 6.517195131005240e+00 4.42757e-12 3.53920e-10 3 1.139206836292403e+00 1.139206836361093e+00 6.86895e-11 5.19108e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -2.788548618860881e+00 -2.788548618999581e+00 1.38700e-10 2.08384e-10 2 5.564687457026981e+00 5.564687457018445e+00 8.53539e-12 2.36256e-09 * 3 -5.379631017371799e-01 -5.379631018816641e-01 1.44484e-10 4.94506e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -4.606239346013060e+00 -4.606239346137593e+00 1.24533e-10 1.98437e-11 2 -5.966026102613644e+00 -5.966026102611717e+00 1.92735e-12 1.20910e-09 3 9.486073845838041e+00 9.486073845884420e+00 4.63789e-11 3.86776e-09 * ----------------------------------------------------------------------------------------------------- 18 Fe 1 5.368912633213236e+00 5.368912633296715e+00 8.34781e-11 6.38504e-10 2 8.456458144477526e-01 8.456458144057043e-01 4.20483e-11 8.05475e-10 3 2.030391319132467e+00 2.030391319319564e+00 1.87096e-10 1.07856e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 1.467096434994944e+00 1.467096434974753e+00 2.01914e-11 4.05896e-10 2 -1.446506502583355e+00 -1.446506502583399e+00 4.39648e-14 9.77514e-11 3 -7.748090283821913e-01 -7.748090282590345e-01 1.23157e-10 5.94758e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.535715445631364e+00 -1.535715445659150e+00 2.77867e-11 8.14269e-11 2 1.993497417384114e+00 1.993497417298623e+00 8.54912e-11 5.47489e-11 3 -6.561890172847260e-01 -6.561890172680666e-01 1.66595e-11 9.65508e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -5.905558298070573e+00 -5.905558298049250e+00 2.13225e-11 7.64532e-10 2 7.442520615031658e-01 7.442520615428122e-01 3.96464e-11 5.31789e-10 3 -5.323244134942741e+00 -5.323244134911548e+00 3.11937e-11 2.17578e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 4.565955962987755e+00 4.565955962983742e+00 4.01279e-12 2.29704e-10 2 -6.440559475746060e+00 -6.440559475646587e+00 9.94724e-11 3.97749e-10 3 5.061267572293427e+00 5.061267572289567e+00 3.86002e-12 3.59837e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 3.983384065348360e+00 3.983384065422199e+00 7.38387e-11 6.73504e-10 2 9.519440779701240e-01 9.519440779731055e-01 2.98150e-12 1.17849e-10 3 3.728559516298115e+00 3.728559516427837e+00 1.29722e-10 2.94264e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 2.772637283862645e+00 2.772637283862398e+00 2.46914e-13 1.77255e-10 2 -2.378599809156833e+00 -2.378599809160192e+00 3.35909e-12 9.03658e-10 3 -4.433401220741830e-01 -4.433401221016942e-01 2.75112e-11 6.61164e-11 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -9.755058828839029e-01 -9.755058829422900e-01 5.83871e-11 2.52208e-10 2 8.683164874464191e-02 8.683164872652319e-02 1.81187e-11 3.33092e-09 * 3 6.357984687157143e-01 6.357984687162659e-01 5.51559e-13 4.17830e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -2.560127101162267e+00 -2.560127101118776e+00 4.34910e-11 2.91308e-10 2 3.417397231468574e+00 3.417397231474432e+00 5.85842e-12 1.21863e-09 3 -1.009517496489846e+00 -1.009517496483214e+00 6.63181e-12 4.68402e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -3.090296066867858e+00 -3.090296066885499e+00 1.76414e-11 6.11574e-10 2 1.315764428366047e+00 1.315764428367728e+00 1.68043e-12 4.86295e-11 3 8.903143713661844e-01 8.903143713451948e-01 2.09897e-11 2.30687e-09 * ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.564793143232698e+00 1.564793143222421e+00 1.02773e-11 1.38132e-10 2 -1.066464780827972e+00 -1.066464780834393e+00 6.42131e-12 1.15278e-10 3 -1.262840718873774e+00 -1.262840718870732e+00 3.04179e-12 1.76592e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -3.448490105597666e+00 -3.448490105564344e+00 3.33213e-11 2.30176e-10 2 5.896089484471587e-01 5.896089484377780e-01 9.38072e-12 2.47533e-09 * 3 7.198112319908169e+00 7.198112319691347e+00 2.16822e-10 3.55117e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.002771040151917e+00 -1.002771040134093e+00 1.78246e-11 6.57541e-11 2 -1.316593361749961e+00 -1.316593361765864e+00 1.59035e-11 5.60982e-11 3 -6.736050187450715e-01 -6.736050187542706e-01 9.19909e-12 2.78481e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.131807182982936e+00 -1.131807182941229e+00 4.17069e-11 2.31733e-10 2 1.197782218356025e-01 1.197782218450771e-01 9.47456e-12 1.63616e-10 3 -1.122768692112718e+00 -1.122768692093620e+00 1.90983e-11 3.62887e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.286660005900496e+00 2.286660005939892e+00 3.93965e-11 1.67117e-10 2 -2.815543557028621e-03 -2.815543557900980e-03 8.72359e-13 7.22229e-11 3 1.662287861842473e+00 1.662287861919929e+00 7.74560e-11 9.44230e-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 dicontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 3.09837e-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 = 3.52246761322 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.923188780400075e+00 -1.923188780395576e+00 4.49907e-12 4.68972e-10 2 -3.964547391861700e+00 -3.964547391914248e+00 5.25477e-11 4.11910e-10 3 -5.196701670314262e+00 -5.196701670298172e+00 1.60902e-11 2.83094e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -4.596896010348368e+00 -4.596896010405551e+00 5.71827e-11 2.80211e-10 2 -2.683941532400548e+00 -2.683941532438611e+00 3.80629e-11 2.20163e-10 3 -2.694116735271863e+00 -2.694116735166302e+00 1.05561e-10 4.42808e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 7.756104985406978e-02 7.756104976461385e-02 8.94559e-11 5.57313e-10 2 -3.663328541672167e-01 -3.663328540458420e-01 1.21375e-10 3.98688e-10 3 2.185310818374620e+00 2.185310818362662e+00 1.19584e-11 6.76721e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.335258192526728e-01 -3.335258192120356e-01 4.06372e-11 2.19938e-10 2 1.050976836512770e+00 1.050976836555039e+00 4.22689e-11 2.97242e-10 3 6.934832004626140e+00 6.934832004740393e+00 1.14253e-10 2.88810e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.136854582062797e+01 -1.136854582063568e+01 7.71294e-12 2.12573e-10 2 -1.289514039105891e+00 -1.289514039128331e+00 2.24403e-11 3.25644e-10 3 -1.167075409404125e+01 -1.167075409400770e+01 3.35518e-11 1.06482e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.343630495180488e+00 2.343630495365723e+00 1.85234e-10 1.74962e-10 2 3.645097613906056e+00 3.645097613861745e+00 4.43112e-11 1.26471e-09 3 -1.928911341602992e+00 -1.928911341590766e+00 1.22258e-11 9.30530e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.081141639979377e+01 1.081141639974227e+01 5.15019e-11 3.21675e-10 2 -1.785132884152491e+00 -1.785132884178471e+00 2.59806e-11 5.66294e-10 3 1.200411801634702e+01 1.200411801631536e+01 3.16600e-11 3.62741e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 3.616128311858554e+00 3.616128311754479e+00 1.04075e-10 1.45871e-09 2 -3.528559238145599e+00 -3.528559238100384e+00 4.52154e-11 3.07386e-10 3 5.621015943650312e+00 5.621015943559364e+00 9.09477e-11 6.06306e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 2.261483492044684e-03 2.261483446435411e-03 4.56093e-11 6.17935e-10 2 3.307437482606780e+00 3.307437482390383e+00 2.16397e-10 1.20965e-09 3 -2.095707113195348e+00 -2.095707113291615e+00 9.62670e-11 4.22884e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.747535228873229e+00 1.747535228723460e+00 1.49770e-10 9.90286e-10 2 -5.379838889239018e-01 -5.379838889742429e-01 5.03411e-11 4.26995e-09 * 3 -1.903725539174903e+00 -1.903725539174846e+00 5.66214e-14 2.68819e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -9.998980537100577e+00 -9.998980537033946e+00 6.66311e-11 9.93907e-10 2 1.391634339814169e+00 1.391634339913651e+00 9.94813e-11 5.58295e-10 3 -6.301310447686271e+00 -6.301310447718820e+00 3.25491e-11 5.20295e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -6.919757958037366e+00 -6.919757957949912e+00 8.74545e-11 1.78359e-09 2 1.850381927710011e+00 1.850381927727890e+00 1.78788e-11 7.98083e-10 3 -6.672863760719044e+00 -6.672863760693888e+00 2.51559e-11 2.15510e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 4.320221779604303e+00 4.320221779583383e+00 2.09202e-11 5.45887e-10 2 5.629590945004109e+00 5.629590945046909e+00 4.28004e-11 4.84116e-10 3 -4.109887022530271e+00 -4.109887022526971e+00 3.30047e-12 1.15506e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.305229136150878e+00 1.305229136103087e+00 4.77907e-11 4.65424e-10 2 6.026276308383378e-01 6.026276308600359e-01 2.16981e-11 1.15295e-10 3 -2.290760366861162e+00 -2.290760366809424e+00 5.17373e-11 8.29470e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.623091277098346e+00 3.623091277175574e+00 7.72280e-11 1.35414e-10 2 -4.353857768398896e+00 -4.353857768473342e+00 7.44462e-11 2.54562e-09 * 3 1.210017193921226e+00 1.210017193933430e+00 1.22038e-11 2.41602e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -3.733695682370100e+00 -3.733695682369330e+00 7.70051e-13 5.24449e-10 2 6.508941292363500e+00 6.508941292276540e+00 8.69598e-11 3.74135e-10 3 -9.312897776419409e-01 -9.312897776287083e-01 1.32325e-11 6.59647e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.795735465989697e+00 -2.795735465340983e+00 6.48714e-10 1.10206e-09 2 -8.232571617565076e+00 -8.232571617309722e+00 2.55355e-10 4.13630e-09 * 3 -1.070842998864973e+01 -1.070842998852048e+01 1.29248e-10 2.16115e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 5.119051429326162e-01 5.119051429834754e-01 5.08592e-11 4.52873e-10 2 -1.547779559660859e+00 -1.547779559761443e+00 1.00584e-10 1.33976e-09 3 2.226326411642883e+00 2.226326411817381e+00 1.74498e-10 5.40922e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 4.049788530620752e+00 4.049788530662139e+00 4.13864e-11 4.00339e-10 2 -2.936833163388887e+00 -2.936833163258381e+00 1.30507e-10 3.78878e-10 3 3.674891299062256e-01 3.674891298903136e-01 1.59120e-11 1.61116e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -8.018936138329845e-01 -8.018936138347456e-01 1.76104e-12 2.61615e-10 2 1.156122799421109e+01 1.156122799412299e+01 8.80984e-11 3.90033e-09 * 3 9.099556927130889e+00 9.099556926990589e+00 1.40300e-10 1.01476e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -6.978019122680708e-01 -6.978019122470623e-01 2.10084e-11 3.50092e-10 2 4.173880004686423e-01 4.173880004686100e-01 3.22520e-14 4.19894e-10 3 1.689585440965164e+00 1.689585440928905e+00 3.62597e-11 1.00000e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -1.954593278093292e-01 -1.954593260378144e-01 1.77151e-09 1.30502e-08 * 2 1.706630074271924e+00 1.706630073949280e+00 3.22644e-10 3.53107e-09 * 3 -1.871045041000956e+00 -1.871045040981674e+00 1.92821e-11 6.11460e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -5.260834730199855e-01 -5.260834730615417e-01 4.15562e-11 1.29447e-10 2 -6.363358555783114e-01 -6.363358555536451e-01 2.46663e-11 2.42196e-10 3 6.470595739678419e-01 6.470595739648077e-01 3.03413e-12 4.86265e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.633108507740842e+00 1.633108507781545e+00 4.07032e-11 4.82044e-10 2 -2.194287906294380e+00 -2.194287906296945e+00 2.56550e-12 3.48328e-10 3 -3.569641453932151e-01 -3.569641453841563e-01 9.05881e-12 4.90863e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -5.751993780460074e-02 -5.751993776282960e-02 4.17711e-11 6.70947e-10 2 -2.515708134920733e+00 -2.515708134937351e+00 1.66174e-11 6.56191e-11 3 1.371699553575339e+00 1.371699553564215e+00 1.11240e-11 4.19812e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 6.664577197541808e+00 6.664577197497533e+00 4.42757e-11 1.01486e-09 2 2.479206381175998e-02 2.479206388348004e-02 7.17201e-11 1.48387e-10 3 7.624879376687642e+00 7.624879376609150e+00 7.84919e-11 9.74891e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -2.308778062512796e+00 -2.308778062558623e+00 4.58273e-11 2.77002e-10 2 2.560756489909114e+00 2.560756489825003e+00 8.41114e-11 4.61879e-09 * 3 -4.080444963349794e-01 -4.080444963215987e-01 1.33807e-11 2.44287e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 7.437147268072963e-01 7.437147268095196e-01 2.22322e-12 1.75718e-10 2 -5.707467975209061e-01 -5.707467975104499e-01 1.04562e-11 8.55106e-11 3 -5.829328368851532e-01 -5.829328368314228e-01 5.37304e-11 6.25209e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 4.952748816173500e+00 4.952748815953835e+00 2.19665e-10 3.73942e-09 * 2 -3.166108449286424e+00 -3.166108449187593e+00 9.88312e-11 1.33812e-09 3 9.829136395504634e+00 9.829136395543111e+00 3.84777e-11 2.71953e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 6.280413260792615e+00 6.280413260862350e+00 6.97344e-11 3.42638e-10 2 3.555878683299432e+00 3.555878683249877e+00 4.95546e-11 6.07827e-10 3 -8.764039064251781e+00 -8.764039064231582e+00 2.01990e-11 7.06688e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.162109895479074e+00 1.162109895557527e+00 7.84532e-11 1.49346e-10 2 -5.073901843760802e+00 -5.073901843759298e+00 1.50369e-12 1.22174e-10 3 2.528104035562316e+00 2.528104035583458e+00 2.11422e-11 4.14000e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -7.587578838619595e+00 -7.587578838273061e+00 3.46533e-10 7.64368e-10 2 1.570781550404929e+00 1.570781550390796e+00 1.41331e-11 9.71679e-10 3 5.148352619692874e+00 5.148352619598163e+00 9.47109e-11 5.49682e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 2.01679e-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. MIXED STRUCTURE -- Species = Cr Fe Ni | a0 = 3.50631700362 | (Configuration in file "config-CrFeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 4.689343712458832e-01 4.689343712692639e-01 2.33807e-11 5.52172e-11 2 -2.155748174527368e-02 -2.155748171577384e-02 2.94998e-11 3.34739e-10 3 -4.295619694097012e-01 -4.295619694115749e-01 1.87367e-12 5.14536e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 4.534659255939522e-01 4.534659255598198e-01 3.41324e-11 9.30134e-11 2 -9.878509036111472e+00 -9.878509036140368e+00 2.88960e-11 4.55991e-10 3 -9.845863929975360e+00 -9.845863929995627e+00 2.02665e-11 6.77353e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -2.140651024968662e+00 -2.140651024957661e+00 1.10014e-11 3.71735e-10 2 -3.069560544735719e+00 -3.069560544674961e+00 6.07581e-11 6.52433e-10 3 2.734492033951956e-01 2.734492032269545e-01 1.68241e-10 5.71329e-08 * ----------------------------------------------------------------------------------------------------- 4 Cr 1 -2.888938123300652e-02 -2.888938121587737e-02 1.71291e-11 8.94091e-11 2 2.584772188272824e+01 2.584772188275314e+01 2.49045e-11 4.95294e-10 3 -2.639093759886374e+01 -2.639093759883853e+01 2.52101e-11 1.79050e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -4.318631554909439e+00 -4.318631554893346e+00 1.60929e-11 1.46729e-09 2 1.505971732392026e-01 1.505971732246178e-01 1.45848e-11 3.32074e-10 3 -4.874602717229475e+00 -4.874602716992326e+00 2.37149e-10 1.01731e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.004314122195514e+01 1.004314122196207e+01 6.92957e-12 2.25802e-10 2 -1.005029825066819e+01 -1.005029825068526e+01 1.70690e-11 4.78821e-10 3 -7.303829806029573e-01 -7.303829806015122e-01 1.44507e-12 5.79671e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 3.905920154568682e+00 3.905920154598486e+00 2.98033e-11 8.65420e-10 2 -9.098877163845463e-03 -9.098876967348866e-03 1.96497e-10 9.25847e-10 3 5.381953032927816e+00 5.381953032922880e+00 4.93650e-12 3.94784e-09 * ----------------------------------------------------------------------------------------------------- 8 Fe 1 -4.123257281390829e+00 -4.123257281329241e+00 6.15881e-11 9.85724e-10 2 1.526052642018894e+00 1.526052641940369e+00 7.85245e-11 4.95943e-10 3 -1.200413259597713e+01 -1.200413259606868e+01 9.15534e-11 2.63131e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -4.362070272350643e+00 -4.362070272555343e+00 2.04699e-10 2.01044e-09 2 1.154744302548422e+00 1.154744302507435e+00 4.09868e-11 4.67770e-11 3 -3.540687971096899e+00 -3.540687970990918e+00 1.05981e-10 1.28212e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -3.297053732832706e+00 -3.297053732832928e+00 2.21601e-13 1.04567e-10 2 5.375506902154000e-01 5.375506901104048e-01 1.04995e-10 2.63554e-10 3 -4.380508244487081e+00 -4.380508244514671e+00 2.75904e-11 7.86509e-11 ----------------------------------------------------------------------------------------------------- 11 Cr 1 1.699055026413260e+00 1.699055026551977e+00 1.38717e-10 1.05682e-09 2 9.222152214759870e+00 9.222152214823877e+00 6.40075e-11 8.33433e-10 3 1.409893398349661e+01 1.409893398344993e+01 4.66756e-11 1.34784e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 5.561528651839160e-04 5.561529166780648e-04 5.14941e-11 7.80591e-10 2 2.572856580785104e+00 2.572856580726278e+00 5.88258e-11 6.85221e-11 3 -3.460857583252325e+00 -3.460857583360954e+00 1.08629e-10 1.56668e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.091160959901077e+01 -2.091160959906089e+01 5.01181e-11 2.19718e-10 2 7.258263224729872e+00 7.258263224717527e+00 1.23457e-11 7.13234e-11 3 -1.518774945486345e+01 -1.518774945499890e+01 1.35442e-10 1.32955e-09 ----------------------------------------------------------------------------------------------------- 14 Cr 1 1.767646416888674e+00 1.767646416942343e+00 5.36691e-11 9.90579e-11 2 6.225107067447754e+00 6.225107067427614e+00 2.01394e-11 2.37650e-10 3 -6.925309877815277e+00 -6.925309877805833e+00 9.44400e-12 3.13470e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.364917607819867e+01 1.364917607818893e+01 9.74687e-12 1.55101e-09 2 -2.103348564383186e+00 -2.103348564627489e+00 2.44304e-10 1.83886e-09 3 2.083549096326085e+01 2.083549096338947e+01 1.28615e-10 2.96364e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 5.184633839299011e+00 5.184633839319821e+00 2.08100e-11 1.46238e-10 2 4.819160560244933e-01 4.819160558855883e-01 1.38905e-10 3.67552e-10 3 8.096088440782319e-01 8.096088440510020e-01 2.72299e-11 6.83921e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -1.300336882010162e+00 -1.300336882017876e+00 7.71383e-12 2.94561e-10 2 -2.639506930178448e+01 -2.639506930177880e+01 5.68079e-12 8.97373e-10 3 2.774168836662219e+01 2.774168836664992e+01 2.77325e-11 3.54788e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -5.573839960197875e+00 -5.573839960324618e+00 1.26743e-10 1.35534e-08 * 2 -7.757999020628180e+00 -7.757999020763886e+00 1.35707e-10 9.07860e-10 3 -8.248935727601944e+00 -8.248935727443074e+00 1.58870e-10 5.33886e-09 * ----------------------------------------------------------------------------------------------------- 19 Fe 1 -5.440962880400147e+00 -5.440962880324424e+00 7.57234e-11 7.45734e-10 2 -1.156835834664918e+00 -1.156835834673876e+00 8.95861e-12 6.23440e-10 3 4.651702598276008e+00 4.651702598310205e+00 3.41975e-11 1.32112e-09 ----------------------------------------------------------------------------------------------------- 20 Cr 1 -5.196798682404188e+00 -5.196798682397270e+00 6.91713e-12 1.36185e-08 * 2 -3.292610783423143e-01 -3.292610782914719e-01 5.08424e-11 5.94665e-09 * 3 4.936014991964440e+00 4.936014991853253e+00 1.11188e-10 5.47578e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -2.927059283077197e-01 -2.927059283544819e-01 4.67623e-11 3.59022e-10 2 -1.709363435383309e+01 -1.709363435382936e+01 3.73390e-12 2.27505e-10 3 -9.466002305815985e+00 -9.466002305725366e+00 9.06191e-11 4.93987e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.927493168874811e+01 1.927493168875469e+01 6.58318e-12 1.34829e-10 2 4.867190092743477e+00 4.867190092712342e+00 3.11351e-11 3.06377e-10 3 4.346931687284324e+00 4.346931687271846e+00 1.24780e-11 7.41705e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -5.525201076662681e-01 -5.525201076573818e-01 8.88634e-12 3.13827e-10 2 3.134795206406727e-01 3.134795206599224e-01 1.92497e-11 9.15439e-11 3 -6.557323400472881e-01 -6.557323400327223e-01 1.45658e-11 3.19344e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 6.354265685774430e-01 6.354265687288985e-01 1.51456e-10 6.23399e-10 2 -3.043866988181509e+00 -3.043866988113897e+00 6.76117e-11 3.80559e-10 3 1.539040123823792e+01 1.539040123821373e+01 2.41887e-11 7.13170e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -6.466193013980477e-01 -6.466193014853416e-01 8.72939e-11 1.84171e-10 2 -4.416634649277545e+00 -4.416634649190556e+00 8.69891e-11 1.20441e-09 3 2.077645895990267e+00 2.077645895958608e+00 3.16591e-11 7.16526e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -3.509078358438543e+00 -3.509078358386902e+00 5.16414e-11 4.81823e-10 2 5.469994519168387e-01 5.469994519095560e-01 7.28273e-12 1.79965e-10 3 5.634135928728793e+00 5.634135928734922e+00 6.12932e-12 3.63722e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.389751218785714e+01 -1.389751218790034e+01 4.32010e-11 3.86605e-10 2 8.917187971030973e+00 8.917187971293643e+00 2.62670e-10 7.17790e-10 3 1.613647049200299e+01 1.613647049205185e+01 4.88640e-11 3.78769e-09 * ----------------------------------------------------------------------------------------------------- 28 Cr 1 5.076244942692419e-01 5.076244943042818e-01 3.50399e-11 1.48870e-10 2 9.269635627975446e-02 9.269635628144121e-02 1.68675e-12 2.11567e-10 3 4.950263367259762e-01 4.950263364629970e-01 2.62979e-10 2.84016e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 9.025828957927903e+00 9.025828958159128e+00 2.31225e-10 4.07733e-10 2 1.202230289497369e+01 1.202230289494116e+01 3.25358e-11 1.24931e-10 3 -2.154405687589233e+01 -2.154405687594511e+01 5.27862e-11 1.27511e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -1.468509448933121e-01 -1.468509449280377e-01 3.47255e-11 1.58703e-09 2 8.573589610170801e-01 8.573589610946809e-01 7.76008e-11 1.01232e-09 3 -1.393149211365690e+00 -1.393149211459342e+00 9.36520e-11 2.77779e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 9.514325973707212e+00 9.514325973502094e+00 2.05118e-10 3.06883e-10 2 2.499285125726073e+00 2.499285125708834e+00 1.72391e-11 1.43875e-10 3 6.110064167784679e+00 6.110064167807440e+00 2.27613e-11 3.39099e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -3.912787899889179e-01 -3.912787898495064e-01 1.39411e-10 1.19139e-10 2 2.322117726939278e-01 2.322117726051722e-01 8.87556e-11 1.18672e-09 3 1.589536535203553e-01 1.589536534647938e-01 5.55615e-11 3.03843e-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 dicontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 9.25899e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.25899e-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 9.25899e-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.