!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 3.534113883972168 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 -7.632796155460360e+00 -7.632796155482995e+00 2.26352e-11 6.17683e-10 2 -3.653430907483487e+01 -3.653430907465722e+01 1.77643e-10 1.15445e-08 * 3 -4.370972354455106e+01 -4.370972354432683e+01 2.24233e-10 2.15866e-09 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -5.552827203494892e+01 -5.552827203493951e+01 9.40759e-12 6.24766e-10 2 5.103754686117556e+01 5.103754686164411e+01 4.68546e-10 6.55819e-09 * 3 -7.802877214791164e+00 -7.802877214885867e+00 9.47029e-11 4.78329e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 1.898464266837943e+01 1.898464266820212e+01 1.77316e-10 3.48940e-10 2 -2.124932873647394e+01 -2.124932873673787e+01 2.63935e-10 6.60247e-10 3 1.177355814985427e+01 1.177355814984992e+01 4.35030e-12 2.45103e-09 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -1.279383810474932e+01 -1.279383810480293e+01 5.36122e-11 1.25693e-09 2 5.385553171778707e+01 5.385553171777859e+01 8.47677e-12 1.66958e-09 3 3.789344764226658e+01 3.789344764238778e+01 1.21197e-10 6.33925e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.781349596701342e+01 5.781349596721500e+01 2.01581e-10 2.10470e-10 2 -4.571353933163321e+01 -4.571353933186266e+01 2.29441e-10 1.08615e-09 3 2.018261554013340e+00 2.018261554014001e+00 6.60361e-13 7.85349e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 5.410024329340166e-01 5.410024329190614e-01 1.49553e-11 4.34036e-10 2 7.896051962206060e-01 7.896051961820097e-01 3.85962e-11 1.44014e-10 3 -4.239217885751470e-01 -4.239217885744959e-01 6.51090e-13 4.95948e-11 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -1.082428453021073e+01 -1.082428453011875e+01 9.19762e-11 3.58408e-10 2 -4.555600552486803e+01 -4.555600552518919e+01 3.21151e-10 2.11877e-09 3 -4.644607389658869e+01 -4.644607389696183e+01 3.73142e-10 7.96426e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -6.923962393571672e+01 -6.923962393583672e+01 1.19996e-10 8.88605e-10 2 -7.600197625386436e+01 -7.600197625475855e+01 8.94190e-10 2.92391e-09 3 3.157882068993419e+00 3.157882069089691e+00 9.62723e-11 2.35204e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -1.972381936297123e+01 -1.972381936292464e+01 4.65867e-11 5.17673e-10 2 -5.360286946949385e+01 -5.360286946923436e+01 2.59490e-10 1.24049e-09 3 -7.110596781605084e+01 -7.110596781547663e+01 5.74204e-10 1.83327e-09 ----------------------------------------------------------------------------------------------------- 10 Cr 1 1.224156280391616e+01 1.224156280356533e+01 3.50829e-10 2.44269e-10 2 2.092054659385293e+01 2.092054659383220e+01 2.07301e-11 1.45764e-10 3 -9.717620392791424e+00 -9.717620392801782e+00 1.03579e-11 1.36090e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 1.240988088906376e+01 1.240988088921764e+01 1.53880e-10 1.91356e-09 2 -5.848548441592911e+00 -5.848548441577730e+00 1.51807e-11 4.79835e-10 3 1.658504892642316e+01 1.658504892649837e+01 7.52074e-11 4.77392e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -1.477881608756954e+01 -1.477881608752497e+01 4.45706e-11 1.39755e-10 2 3.828925984663102e+01 3.828925984640863e+01 2.22386e-10 4.57682e-10 3 5.458491742901304e+01 5.458491742922106e+01 2.08026e-10 7.79067e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -6.777134810373624e+01 -6.777134810370266e+01 3.35802e-11 2.09604e-09 2 -4.940782332319760e+01 -4.940782332335842e+01 1.60817e-10 9.72591e-10 3 -5.263985280317075e+01 -5.263985280244334e+01 7.27411e-10 8.91731e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 4.084897529577047e+01 4.084897529573426e+01 3.62164e-11 5.27336e-10 2 4.673435749970244e+01 4.673435749979657e+01 9.41256e-11 2.04743e-10 3 -8.444254562505611e+00 -8.444254562501657e+00 3.95417e-12 7.27468e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 9.819950945289312e+01 9.819950945444634e+01 1.55322e-09 2.23210e-09 2 6.151001982358715e+01 6.151001982367494e+01 8.77876e-11 1.62021e-09 3 4.022141161243282e+01 4.022141161284146e+01 4.08640e-10 9.67141e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 5.928948799395519e+00 5.928948799333146e+00 6.23723e-11 1.71890e-10 2 1.679822878807579e+01 1.679822878824292e+01 1.67130e-10 4.16232e-10 3 2.953812929279425e+01 2.953812929277614e+01 1.81117e-11 6.06828e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -1.438001251772871e+01 -1.438001251778423e+01 5.55129e-11 6.16131e-10 2 -2.456077460842021e+00 -2.456077460793615e+00 4.84057e-11 3.18510e-11 3 -1.359382790536148e+01 -1.359382790535824e+01 3.24185e-12 3.93184e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 1.331257415483055e+01 1.331257415503908e+01 2.08534e-10 3.42594e-10 2 7.042490269834717e+01 7.042490269836399e+01 1.68257e-11 1.01748e-09 3 -6.593202204830162e+01 -6.593202204805092e+01 2.50694e-10 6.31189e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 1.288899277487475e+01 1.288899277492410e+01 4.93490e-11 1.62355e-10 2 -7.737781831453766e+01 -7.737781831373697e+01 8.00696e-10 1.19857e-09 3 7.646540555548805e+01 7.646540555604604e+01 5.57989e-10 1.18808e-09 ----------------------------------------------------------------------------------------------------- 20 Cr 1 -1.185810002731589e+01 -1.185810002731567e+01 2.23821e-13 2.48136e-10 2 1.183870508090133e+01 1.183870508091720e+01 1.58717e-11 8.92744e-11 3 2.203590884398287e+00 2.203590884336232e+00 6.20548e-11 1.32030e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.669091423219655e+00 -1.669091423245702e+00 2.60469e-11 1.28354e-09 2 -6.460918008455248e-01 -6.460918008237851e-01 2.17396e-11 1.56788e-10 3 -1.229415303151266e+00 -1.229415303152046e+00 7.79155e-13 4.18070e-11 ----------------------------------------------------------------------------------------------------- 22 Cr 1 1.341233891942433e+01 1.341233891933916e+01 8.51728e-11 7.67841e-10 2 4.533934093197117e+01 4.533934093212429e+01 1.53122e-10 1.28320e-09 3 4.658501042046395e+01 4.658501042044731e+01 1.66409e-11 9.71141e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 1.884428798875663e+00 1.884428798842263e+00 3.33995e-11 4.37277e-10 2 -1.424251353575386e+00 -1.424251353525450e+00 4.99354e-11 9.10967e-10 3 1.389100590706418e+00 1.389100590693255e+00 1.31635e-11 1.31695e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -1.251868072901930e+00 -1.251868072798546e+00 1.03384e-10 9.92443e-10 2 2.245881551607673e+00 2.245881551577026e+00 3.06466e-11 1.94958e-10 3 3.161997645617431e-01 3.161997645692103e-01 7.46725e-12 9.43212e-11 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -5.031537551650380e-01 -5.031537550982035e-01 6.68345e-11 1.76020e-10 2 -1.901039350035024e+00 -1.901039350062619e+00 2.75950e-11 1.69707e-10 3 -1.713717286093422e+00 -1.713717286089032e+00 4.38982e-12 8.83618e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -3.572767375643560e-02 -3.572767381539710e-02 5.89615e-11 2.74857e-10 2 1.548569773199250e+00 1.548569773146293e+00 5.29565e-11 1.42135e-09 3 -2.941945528257222e+00 -2.941945528312191e+00 5.49698e-11 3.13791e-09 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -1.503718510619154e+01 -1.503718510609987e+01 9.16689e-11 5.52330e-10 2 -8.604768420637876e+01 -8.604768420531174e+01 1.06702e-09 3.94411e-09 * 3 -9.926235447536191e-01 -9.926235446823566e-01 7.12626e-11 8.95012e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -4.482946851718570e+01 -4.482946851720448e+01 1.87796e-11 1.00971e-09 2 4.242696229620351e+01 4.242696229628828e+01 8.47749e-11 8.82409e-10 3 -4.397064455800004e-01 -4.397064456116153e-01 3.16148e-11 6.18370e-11 ----------------------------------------------------------------------------------------------------- 29 Cr 1 2.439139601534803e-01 2.439139602206703e-01 6.71900e-11 2.96460e-10 2 -1.345313947810226e+01 -1.345313947808948e+01 1.27738e-11 1.84837e-10 3 -1.854722541866147e+01 -1.854722541845501e+01 2.06452e-10 4.02956e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 3.669557777916498e-01 3.669557778177048e-01 2.60550e-11 2.74385e-10 2 1.292982854760563e+00 1.292982854762169e+00 1.60627e-12 5.03765e-10 3 -8.761056759566886e-01 -8.761056759519807e-01 4.70790e-12 3.90061e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 3.642470791435723e+00 3.642470791383148e+00 5.25753e-11 5.45839e-10 2 -1.773272709717418e+00 -1.773272709708108e+00 9.31011e-12 1.40985e-10 3 3.387925596548922e+00 3.387925596509004e+00 3.99178e-11 1.70601e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 5.513771192207597e+01 5.513771192176898e+01 3.06990e-10 8.65569e-10 2 5.394133331596967e+01 5.394133331602961e+01 5.99414e-11 1.88181e-09 3 2.043699168718326e+01 2.043699168712964e+01 5.36176e-11 1.42500e-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 = 26, direction = 1: |F_model - F_numer| error = ----------------------- = 1.65030e-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 = 3.5620079040527344 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 7.966351483656080e-01 7.966351483715909e-01 5.98288e-12 6.66560e-11 2 9.156000245765630e-01 9.156000245850221e-01 8.45912e-12 1.55566e-10 3 1.156554292888960e+00 1.156554292887907e+00 1.05227e-12 7.58542e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -2.006472122516181e+00 -2.006472122624739e+00 1.08558e-10 2.37681e-10 2 1.706704015504942e+00 1.706704015510811e+00 5.86886e-12 8.41240e-10 3 1.070237283870297e+00 1.070237283928621e+00 5.83236e-11 5.48947e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 5.243095813991121e+00 5.243095813880585e+00 1.10536e-10 9.06224e-10 2 -3.364590763649407e-01 -3.364590763370264e-01 2.79143e-11 5.26894e-10 3 -4.099068466160536e+00 -4.099068466163387e+00 2.85105e-12 6.44222e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.990322648567416e+00 -1.990322648596689e+00 2.92735e-11 1.87514e-09 * 2 6.237249784459665e+00 6.237249784521045e+00 6.13793e-11 4.60471e-10 3 -8.665497630576439e+00 -8.665497630538471e+00 3.79679e-11 9.70152e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -3.547573182343955e+00 -3.547573182375855e+00 3.18998e-11 2.51716e-10 2 -1.325212025448143e+00 -1.325212025483852e+00 3.57088e-11 1.70418e-10 3 -3.746792378500191e+00 -3.746792378480013e+00 2.01776e-11 2.67163e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 1.442930638301725e+00 1.442930638246142e+00 5.55835e-11 4.28836e-10 2 -2.241158427940052e+00 -2.241158427891865e+00 4.81863e-11 2.36888e-10 3 -4.576073021712689e+00 -4.576073021716125e+00 3.43636e-12 1.96444e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 3.174960078611885e+00 3.174960078614092e+00 2.20668e-12 9.32672e-11 2 -1.094470572084520e+00 -1.094470572162223e+00 7.77032e-11 3.97229e-10 3 5.496834078419095e+00 5.496834078583764e+00 1.64669e-10 9.37321e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -3.315703559165760e+00 -3.315703559239250e+00 7.34901e-11 1.93044e-10 2 -3.412316274711118e+00 -3.412316274710641e+00 4.77840e-13 2.79701e-10 3 -1.940061371859807e+00 -1.940061371884208e+00 2.44009e-11 4.91328e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -3.575203184684999e+00 -3.575203184600026e+00 8.49729e-11 3.82721e-10 2 -4.499749748664154e+00 -4.499749748670639e+00 6.48459e-12 2.30232e-09 * 3 1.041712926069216e+00 1.041712926045832e+00 2.33846e-11 6.54941e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 5.384475843632215e+00 5.384475843672551e+00 4.03357e-11 4.15615e-10 2 5.070721053507261e+00 5.070721053521782e+00 1.45217e-11 3.46825e-10 3 -3.725879329910322e+00 -3.725879329797157e+00 1.13165e-10 2.83233e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 4.192301718821296e-01 4.192301717847639e-01 9.73657e-11 5.41634e-10 2 -5.506810484104500e+00 -5.506810484046921e+00 5.75797e-11 6.71947e-10 3 1.037238794523812e+00 1.037238794566778e+00 4.29656e-11 7.92320e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.413332163808857e+00 -1.413332163815726e+00 6.86917e-12 3.38827e-10 2 9.463993904541416e-01 9.463993904548352e-01 6.93667e-13 7.62851e-11 3 1.457526590327567e+00 1.457526590308275e+00 1.92921e-11 2.75873e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -5.633622462201116e+00 -5.633622461888181e+00 3.12935e-10 2.95580e-10 2 -4.052972524836062e+00 -4.052972524906208e+00 7.01457e-11 3.55221e-10 3 -2.790174454648748e+00 -2.790174454691801e+00 4.30522e-11 1.62859e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 5.705682310012317e+00 5.705682310061328e+00 4.90115e-11 1.02357e-10 2 4.063438003690765e+00 4.063438003664491e+00 2.62741e-11 2.86291e-10 3 -1.744292093774684e+00 -1.744292093785716e+00 1.10323e-11 8.01891e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 4.350838877173428e+00 4.350838877321737e+00 1.48310e-10 2.73068e-10 2 6.517195131000889e+00 6.517195131007970e+00 7.08056e-12 3.39183e-10 3 1.139206836292374e+00 1.139206836309812e+00 1.74383e-11 1.68949e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -2.788548618860826e+00 -2.788548618859167e+00 1.65823e-12 7.72560e-11 2 5.564687457027000e+00 5.564687457014117e+00 1.28830e-11 6.02097e-10 3 -5.379631017372737e-01 -5.379631018065838e-01 6.93101e-11 3.65785e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -4.606239346013012e+00 -4.606239345941252e+00 7.17604e-11 4.97163e-10 2 -5.966026102613653e+00 -5.966026102551691e+00 6.19620e-11 8.43441e-11 3 9.486073845837961e+00 9.486073845556712e+00 2.81249e-10 6.45818e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 5.368912633213220e+00 5.368912633176129e+00 3.70903e-11 3.78788e-10 2 8.456458144477672e-01 8.456458145096292e-01 6.18620e-11 3.83437e-10 3 2.030391319132467e+00 2.030391319150846e+00 1.83795e-11 3.76731e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 1.467096434994904e+00 1.467096434982762e+00 1.21425e-11 4.88503e-10 2 -1.446506502583305e+00 -1.446506502585114e+00 1.80944e-12 2.00048e-10 3 -7.748090283821892e-01 -7.748090284339654e-01 5.17761e-11 3.81700e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.535715445631308e+00 -1.535715445659410e+00 2.81020e-11 2.30453e-10 2 1.993497417384078e+00 1.993497417382347e+00 1.73128e-12 2.06906e-10 3 -6.561890172847320e-01 -6.561890172669768e-01 1.77552e-11 5.03808e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -5.905558298070529e+00 -5.905558298111710e+00 4.11804e-11 9.05603e-10 2 7.442520615031660e-01 7.442520615226875e-01 1.95215e-11 5.51323e-10 3 -5.323244134942716e+00 -5.323244135002136e+00 5.94209e-11 6.54622e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 4.565955962987773e+00 4.565955963047022e+00 5.92495e-11 2.15420e-10 2 -6.440559475746093e+00 -6.440559475692933e+00 5.31601e-11 3.97893e-10 3 5.061267572293510e+00 5.061267572274823e+00 1.86873e-11 9.01590e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 3.983384065348318e+00 3.983384065371716e+00 2.33977e-11 7.38994e-10 2 9.519440779701271e-01 9.519440779642009e-01 5.92626e-12 9.38494e-10 3 3.728559516298084e+00 3.728559516368946e+00 7.08624e-11 4.14014e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 2.772637283862634e+00 2.772637283912365e+00 4.97309e-11 8.06403e-10 2 -2.378599809156841e+00 -2.378599809147416e+00 9.42446e-12 2.08811e-10 3 -4.433401220741815e-01 -4.433401221142999e-01 4.01184e-11 2.38044e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -9.755058828838994e-01 -9.755058828151506e-01 6.87488e-11 2.09015e-10 2 8.683164874463402e-02 8.683164873569153e-02 8.94249e-12 1.39855e-10 3 6.357984687157238e-01 6.357984686504059e-01 6.53179e-11 1.81036e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -2.560127101162304e+00 -2.560127101153781e+00 8.52340e-12 2.47436e-10 2 3.417397231468602e+00 3.417397231786966e+00 3.18364e-10 3.27352e-10 3 -1.009517496489824e+00 -1.009517496565550e+00 7.57256e-11 3.31445e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -3.090296066867853e+00 -3.090296066946231e+00 7.83777e-11 1.26131e-10 2 1.315764428366058e+00 1.315764428338193e+00 2.78648e-11 1.00275e-10 3 8.903143713661820e-01 8.903143714893362e-01 1.23154e-10 1.75167e-09 * ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.564793143232699e+00 1.564793143201899e+00 3.07996e-11 3.67235e-10 2 -1.066464780827971e+00 -1.066464780865535e+00 3.75635e-11 1.77242e-10 3 -1.262840718873778e+00 -1.262840718856903e+00 1.68743e-11 2.58539e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -3.448490105597593e+00 -3.448490105571679e+00 2.59135e-11 1.13899e-09 2 5.896089484470863e-01 5.896089484818532e-01 3.47669e-11 1.73544e-09 * 3 7.198112319908173e+00 7.198112319637946e+00 2.70227e-10 2.88249e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.002771040151911e+00 -1.002771040138682e+00 1.32296e-11 3.90602e-10 2 -1.316593361749959e+00 -1.316593361786722e+00 3.67635e-11 3.58287e-10 3 -6.736050187450729e-01 -6.736050187184716e-01 2.66014e-11 8.16532e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.131807182982940e+00 -1.131807182991179e+00 8.23963e-12 1.06210e-09 2 1.197782218356035e-01 1.197782218588224e-01 2.32189e-11 1.04806e-10 3 -1.122768692112724e+00 -1.122768692123476e+00 1.07527e-11 1.30798e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.286660005900481e+00 2.286660005931879e+00 3.13980e-11 1.33898e-10 2 -2.815543557038891e-03 -2.815543525747993e-03 3.12909e-11 1.29925e-09 3 1.662287861842483e+00 1.662287861921135e+00 7.86515e-11 4.13021e-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 = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 1.11136e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.522467613220215 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.923188780400055e+00 -1.923188780396156e+00 3.89910e-12 2.45171e-10 2 -3.964547391861706e+00 -3.964547391798956e+00 6.27507e-11 8.99721e-10 3 -5.196701670314246e+00 -5.196701670319760e+00 5.51381e-12 2.06379e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -4.596896010348360e+00 -4.596896010387748e+00 3.93880e-11 2.37532e-09 2 -2.683941532400557e+00 -2.683941532216230e+00 1.84327e-10 1.61643e-09 3 -2.694116735271837e+00 -2.694116735145874e+00 1.25963e-10 1.19567e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 7.756104985403836e-02 7.756104987553346e-02 2.14951e-11 1.38022e-10 2 -3.663328541672015e-01 -3.663328541555107e-01 1.16908e-11 2.82205e-10 3 2.185310818374581e+00 2.185310818376930e+00 2.34834e-12 3.20660e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.335258192526689e-01 -3.335258191985037e-01 5.41652e-11 3.30666e-09 2 1.050976836512826e+00 1.050976836452967e+00 5.98588e-11 3.24644e-10 3 6.934832004626100e+00 6.934832004752980e+00 1.26881e-10 4.31934e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.136854582062804e+01 -1.136854582067907e+01 5.10330e-11 1.30290e-09 2 -1.289514039105877e+00 -1.289514039155385e+00 4.95080e-11 6.52178e-10 3 -1.167075409404133e+01 -1.167075409403406e+01 7.27596e-12 2.23220e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.343630495180464e+00 2.343630495185799e+00 5.33529e-12 7.05962e-10 2 3.645097613906036e+00 3.645097613986077e+00 8.00413e-11 2.09672e-10 3 -1.928911341602972e+00 -1.928911341707104e+00 1.04132e-10 3.86082e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.081141639979384e+01 1.081141639977258e+01 2.12630e-11 1.97267e-09 2 -1.785132884152467e+00 -1.785132884140263e+00 1.22038e-11 3.62744e-10 3 1.200411801634710e+01 1.200411801647670e+01 1.29601e-10 2.13738e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 3.616128311858554e+00 3.616128311865079e+00 6.52545e-12 2.89262e-11 2 -3.528559238145601e+00 -3.528559238067384e+00 7.82179e-11 3.80419e-10 3 5.621015943650253e+00 5.621015943602244e+00 4.80087e-11 3.34066e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 2.261483492061706e-03 2.261483484785419e-03 7.27629e-12 1.56879e-09 2 3.307437482606718e+00 3.307437482686082e+00 7.93636e-11 3.71243e-10 3 -2.095707113195302e+00 -2.095707113245651e+00 5.03486e-11 4.57018e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.747535228873221e+00 1.747535228800041e+00 7.31804e-11 2.18149e-10 2 -5.379838889238865e-01 -5.379838887954151e-01 1.28471e-10 9.88339e-10 3 -1.903725539174920e+00 -1.903725539200436e+00 2.55156e-11 1.52072e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -9.998980537100614e+00 -9.998980537123296e+00 2.26823e-11 8.86352e-10 2 1.391634339814145e+00 1.391634339897828e+00 8.36837e-11 4.97381e-10 3 -6.301310447686223e+00 -6.301310447740322e+00 5.40989e-11 8.41633e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -6.919757958037348e+00 -6.919757958187491e+00 1.50143e-10 1.42330e-09 2 1.850381927709990e+00 1.850381927539709e+00 1.70281e-10 9.06941e-10 3 -6.672863760719021e+00 -6.672863760966122e+00 2.47101e-10 1.06021e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 4.320221779604323e+00 4.320221779590807e+00 1.35163e-11 2.46746e-10 2 5.629590945004086e+00 5.629590945008960e+00 4.87432e-12 3.07066e-10 3 -4.109887022530252e+00 -4.109887022478149e+00 5.21032e-11 1.52757e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.305229136150858e+00 1.305229136157837e+00 6.97908e-12 3.55194e-10 2 6.026276308383469e-01 6.026276308196999e-01 1.86470e-11 4.70590e-11 3 -2.290760366861150e+00 -2.290760366871667e+00 1.05169e-11 1.75678e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.623091277098328e+00 3.623091277005380e+00 9.29483e-11 4.86112e-10 2 -4.353857768398907e+00 -4.353857768418030e+00 1.91234e-11 2.39599e-10 3 1.210017193921236e+00 1.210017194014324e+00 9.30882e-11 1.08212e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -3.733695682370067e+00 -3.733695682374714e+00 4.64784e-12 3.33644e-10 2 6.508941292363509e+00 6.508941292350944e+00 1.25642e-11 2.88291e-09 3 -9.312897776419603e-01 -9.312897775616401e-01 8.03202e-11 2.37796e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.795735465989695e+00 -2.795735467063043e+00 1.07335e-09 1.92246e-08 * 2 -8.232571617565041e+00 -8.232571618119771e+00 5.54730e-10 1.08643e-09 3 -1.070842998864970e+01 -1.070842998859273e+01 5.69713e-11 4.34280e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 5.119051429326179e-01 5.119051428013218e-01 1.31296e-10 1.20123e-09 2 -1.547779559660833e+00 -1.547779559706515e+00 4.56821e-11 1.55342e-09 3 2.226326411642836e+00 2.226326411676123e+00 3.32876e-11 1.22077e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 4.049788530620778e+00 4.049788530539963e+00 8.08154e-11 8.19919e-10 2 -2.936833163388922e+00 -2.936833163384036e+00 4.88587e-12 1.73281e-10 3 3.674891299062211e-01 3.674891299591969e-01 5.29758e-11 1.56367e-08 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 -8.018936138330172e-01 -8.018936137808979e-01 5.21193e-11 7.75394e-11 2 1.156122799421108e+01 1.156122799419278e+01 1.82983e-11 5.46637e-10 3 9.099556927130868e+00 9.099556927046912e+00 8.39560e-11 8.64755e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -6.978019122680462e-01 -6.978019123092715e-01 4.12252e-11 5.95437e-11 2 4.173880004686490e-01 4.173880004708717e-01 2.22272e-12 2.55162e-09 3 1.689585440965182e+00 1.689585441002181e+00 3.69988e-11 2.69143e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -1.954593278093185e-01 -1.954593256467841e-01 2.16253e-09 2.40168e-08 * 2 1.706630074271875e+00 1.706630074629294e+00 3.57419e-10 3.38381e-09 3 -1.871045041000938e+00 -1.871045040994301e+00 6.63669e-12 1.46489e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -5.260834730199904e-01 -5.260834730100553e-01 9.93505e-12 4.28221e-10 2 -6.363358555782797e-01 -6.363358554966676e-01 8.16121e-11 1.48458e-10 3 6.470595739678096e-01 6.470595739756905e-01 7.88092e-12 4.18218e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.633108507740847e+00 1.633108507755213e+00 1.43661e-11 3.02562e-10 2 -2.194287906294400e+00 -2.194287906316000e+00 2.16001e-11 3.75455e-10 3 -3.569641453932031e-01 -3.569641454328498e-01 3.96467e-11 1.98231e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -5.751993780458800e-02 -5.751993766346692e-02 1.41121e-10 2.90022e-09 2 -2.515708134920709e+00 -2.515708134872400e+00 4.83094e-11 1.97196e-10 3 1.371699553575325e+00 1.371699553524574e+00 5.07516e-11 1.45954e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 6.664577197541793e+00 6.664577197512212e+00 2.95808e-11 1.17540e-09 2 2.479206381173653e-02 2.479206390473351e-02 9.29970e-11 2.53045e-09 3 7.624879376687616e+00 7.624879376743783e+00 5.61666e-11 6.44278e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -2.308778062512817e+00 -2.308778062441755e+00 7.10623e-11 1.20384e-09 2 2.560756489909139e+00 2.560756489959958e+00 5.08189e-11 3.77269e-10 3 -4.080444963349714e-01 -4.080444964122407e-01 7.72693e-11 2.34898e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 7.437147268072942e-01 7.437147267922563e-01 1.50380e-11 1.84140e-10 2 -5.707467975209073e-01 -5.707467974983542e-01 2.25531e-11 2.28488e-10 3 -5.829328368851519e-01 -5.829328369526926e-01 6.75408e-11 7.90343e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 4.952748816173520e+00 4.952748816071222e+00 1.02299e-10 4.89131e-10 2 -3.166108449286397e+00 -3.166108449403689e+00 1.17292e-10 8.68460e-10 3 9.829136395504646e+00 9.829136395281632e+00 2.23014e-10 3.49251e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 6.280413260792487e+00 6.280413260956615e+00 1.64127e-10 6.86073e-10 2 3.555878683299432e+00 3.555878683292454e+00 6.97797e-12 1.21947e-09 3 -8.764039064251676e+00 -8.764039064332952e+00 8.12754e-11 5.27919e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.162109895479023e+00 1.162109895475844e+00 3.17946e-12 4.60867e-10 2 -5.073901843760764e+00 -5.073901843752587e+00 8.17657e-12 9.99718e-10 3 2.528104035562342e+00 2.528104035518095e+00 4.42473e-11 2.68677e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -7.587578838619424e+00 -7.587578838728907e+00 1.09483e-10 5.36470e-10 2 1.570781550404881e+00 1.570781550387354e+00 1.75271e-11 2.01418e-10 3 5.148352619692741e+00 5.148352619762488e+00 6.97478e-11 9.55596e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 3.75108e-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 = 3.5435102591902248 | (Configuration in file "config-CrFeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.971200353833515e-01 1.971200354035563e-01 2.02049e-11 1.65830e-10 2 -4.832827223842176e-01 -4.832827223883059e-01 4.08834e-12 3.29004e-10 3 -3.448236126315648e-01 -3.448236125988740e-01 3.26908e-11 1.16561e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 1.827230428432360e+00 1.827230428451021e+00 1.86611e-11 1.36179e-10 2 -2.336205582797575e+00 -2.336205582819324e+00 2.17493e-11 1.60622e-10 3 2.923262422369513e-01 2.923262422236981e-01 1.32532e-11 3.11520e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -5.516862623876635e-01 -5.516862622185823e-01 1.69081e-10 1.01047e-09 2 -7.444240759597034e-02 -7.444240730388028e-02 2.92090e-10 5.62042e-09 * 3 6.955054336049495e-02 6.955054064895667e-02 2.71154e-09 3.20990e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 8.264517228518785e-01 8.264517228998748e-01 4.79963e-11 2.13523e-10 2 3.475142060532607e+00 3.475142060548953e+00 1.63460e-11 1.62118e-10 3 -1.778950970547935e+00 -1.778950970532523e+00 1.54121e-11 9.12319e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.027458479732446e+01 -1.027458479722466e+01 9.97940e-11 3.63158e-10 2 8.206950276742413e-02 8.206950276247151e-02 4.95262e-12 4.91027e-10 3 -8.753144461657461e+00 -8.753144461644286e+00 1.31752e-11 1.23819e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.385223461192058e+00 1.385223461202018e+00 9.95959e-12 1.96294e-10 2 5.231999193843612e+00 5.231999193802051e+00 4.15614e-11 8.27001e-10 3 -4.192857627045885e+00 -4.192857627053796e+00 7.91101e-12 2.24313e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 9.325078731730914e+00 9.325078731737989e+00 7.07523e-12 1.77190e-10 2 -4.840914736026749e+00 -4.840914736009329e+00 1.74207e-11 5.86731e-10 3 1.237192259809731e+01 1.237192259820783e+01 1.10521e-10 1.74758e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 3.640762943231087e+00 3.640762943153640e+00 7.74469e-11 1.08463e-09 2 -8.026355800429236e+00 -8.026355800375200e+00 5.40368e-11 7.37472e-10 3 -3.885325686043840e+00 -3.885325685874945e+00 1.68895e-10 4.97173e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.201528236568921e+00 -1.201528236598178e+00 2.92568e-11 1.14764e-10 2 -8.585428668596359e-01 -8.585428667994299e-01 6.02060e-11 5.38909e-11 3 -1.229451975734249e+00 -1.229451975599918e+00 1.34331e-10 2.79423e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -5.318772276200156e+00 -5.318772276162205e+00 3.79510e-11 2.09592e-10 2 2.252439906637538e-01 2.252439907490672e-01 8.53134e-11 1.45384e-10 3 -5.667368713653612e+00 -5.667368713649185e+00 4.42757e-12 1.12829e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -7.838558673596436e+00 -7.838558673447294e+00 1.49142e-10 1.41303e-10 2 4.639140573445319e+00 4.639140573429516e+00 1.58034e-11 9.92887e-10 3 3.513004906541868e+00 3.513004906488820e+00 5.30478e-11 8.65350e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 3.784614071706744e-01 3.784614071857882e-01 1.51138e-11 9.35217e-11 2 1.013625394659251e+00 1.013625394682642e+00 2.33904e-11 4.77418e-10 3 2.542869312384310e+00 2.542869312419838e+00 3.55280e-11 1.91743e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 3.778685008137135e+00 3.778685008117248e+00 1.98872e-11 1.48890e-10 2 -7.457906099010729e-01 -7.457906098629857e-01 3.80872e-11 1.35942e-09 3 -3.643527126252808e+00 -3.643527126353371e+00 1.00562e-10 6.94840e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 3.491892163697467e-01 3.491892163941410e-01 2.43943e-11 2.62273e-09 2 8.075335395906787e+00 8.075335395954554e+00 4.77662e-11 1.43325e-10 3 -6.463725820486026e+00 -6.463725820507393e+00 2.13669e-11 2.22383e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 -1.123569675986689e+00 -1.123569675673084e+00 3.13605e-10 5.04500e-10 2 -7.682034916734065e+00 -7.682034916620624e+00 1.13442e-10 8.88469e-10 3 8.728771434259111e+00 8.728771434342377e+00 8.32667e-11 5.12360e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 5.397242841091851e+00 5.397242841175105e+00 8.32543e-11 4.85239e-10 2 -2.187662095947917e-01 -2.187662096363121e-01 4.15204e-11 1.73786e-09 3 6.661465600002898e+00 6.661465599924330e+00 7.85683e-11 2.73901e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -9.665240452101424e+00 -9.665240451943621e+00 1.57803e-10 1.98439e-10 2 -1.549086749209534e+01 -1.549086749209441e+01 9.36140e-13 2.58863e-10 3 -4.240814728888614e+00 -4.240814728928206e+00 3.95923e-11 1.82200e-09 ----------------------------------------------------------------------------------------------------- 18 Cr 1 1.066430842404450e+01 1.066430842425053e+01 2.06033e-10 9.97289e-10 2 8.090122338029810e+00 8.090122337988250e+00 4.15596e-11 9.21916e-09 * 3 -1.531741837227187e+00 -1.531741836727954e+00 4.99233e-10 3.64028e-09 * ----------------------------------------------------------------------------------------------------- 19 Cr 1 8.115157464735314e-01 8.115157464477468e-01 2.57846e-11 3.77449e-10 2 -4.610305913388058e-01 -4.610305912677097e-01 7.10961e-11 8.88284e-11 3 5.946522934495009e-02 5.946522936909351e-02 2.41434e-11 1.00971e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 -7.901090707596070e-01 -7.901090708066953e-01 4.70883e-11 4.52431e-10 2 7.298369270976162e+00 7.298369270915248e+00 6.09139e-11 4.10179e-11 3 7.984798825695960e+00 7.984798825717518e+00 2.15579e-11 1.36379e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -8.780340023194491e+00 -8.780340023191542e+00 2.94875e-12 6.10049e-10 2 -1.477818304771915e+00 -1.477818304781924e+00 1.00093e-11 7.73733e-10 3 -1.226549117633736e+01 -1.226549117629608e+01 4.12754e-11 1.95200e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 3.545690756092616e+00 3.545690756185893e+00 9.32774e-11 3.48234e-10 2 -7.090841316614533e+00 -7.090841316576393e+00 3.81402e-11 7.24875e-10 3 -1.036967231313755e+01 -1.036967231328310e+01 1.45549e-10 1.30590e-09 ----------------------------------------------------------------------------------------------------- 23 Cr 1 1.043801288322118e+01 1.043801288326241e+01 4.12292e-11 2.35888e-10 2 -5.075474425331916e+00 -5.075474425312353e+00 1.95630e-11 2.83954e-09 3 1.395956128100994e+01 1.395956128087431e+01 1.35634e-10 9.93261e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -5.873612448123149e+00 -5.873612448063401e+00 5.97478e-11 3.53691e-10 2 -1.065259663929225e+00 -1.065259663739721e+00 1.89503e-10 1.36081e-09 3 6.490636306934605e+00 6.490636306832568e+00 1.02037e-10 2.04362e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.657590657777078e+01 -1.657590657791659e+01 1.45803e-10 1.42225e-09 2 -1.768312786417069e+01 -1.768312786422379e+01 5.31060e-11 3.00446e-10 3 -6.893509289645692e+00 -6.893509289573676e+00 7.20162e-11 2.54079e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 9.261945525505501e+00 9.261945525452747e+00 5.27542e-11 2.28864e-10 2 2.036476960462715e+01 2.036476960389174e+01 7.35415e-10 1.21933e-09 3 -1.858116827033025e+01 -1.858116827011001e+01 2.20243e-10 4.71922e-09 * ----------------------------------------------------------------------------------------------------- 27 Ni 1 -4.214232313860722e-01 -4.214232312762394e-01 1.09833e-10 3.86542e-10 2 -8.576969748357318e+00 -8.576969748364736e+00 7.41807e-12 7.76332e-10 3 1.067251475027802e+01 1.067251475029775e+01 1.97318e-11 2.88011e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -3.205565493613706e+00 -3.205565493590069e+00 2.36371e-11 1.21181e-10 2 4.611749719746896e+00 4.611749719738297e+00 8.59846e-12 1.11337e-09 3 5.996615996638514e+00 5.996615996604028e+00 3.44862e-11 4.67765e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -2.475032355206679e-01 -2.475032355788258e-01 5.81578e-11 8.91054e-10 2 8.380379206015423e+00 8.380379205887332e+00 1.28091e-10 5.99710e-09 * 3 -3.970873406159068e+00 -3.970873406173205e+00 1.41371e-11 2.25132e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 3.356059218892711e+00 3.356059218907948e+00 1.52376e-11 3.25429e-10 2 7.700172411155065e-02 7.700172411711796e-02 5.56731e-12 1.13830e-10 3 -4.095230575386408e+00 -4.095230575322676e+00 6.37321e-11 2.94512e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.148966908018406e+00 1.148966908039212e+00 2.08054e-11 2.49124e-10 2 8.246919783773794e+00 8.246919783939397e+00 1.65603e-10 7.11866e-10 3 8.389659898310173e+00 8.389659898339350e+00 2.91767e-11 7.73353e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 5.536455196694727e+00 5.536455196692704e+00 2.02327e-12 9.97416e-10 2 2.375857499833500e+00 2.375857499714638e+00 1.18862e-10 4.03557e-10 3 1.017451466607041e+01 1.017451466587960e+01 1.90814e-10 2.03761e-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 = 3, direction = 3: |F_model - F_numer| error = ----------------------- = 3.89866e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.89866e-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 3.89866e-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.