!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : IMD_EAM_Schopf_CaCd__MO_145183423516_002 Supported species : Ca Cd 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 = Ca | a0 = 5.67090606689 | (Configuration in file "config-Ca.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ca 1 -3.098814543160798e-01 -3.098815002249358e-01 4.59089e-08 1.34925e-09 2 -1.883245912986830e-01 -1.883245905187812e-01 7.79902e-10 1.87841e-09 3 -2.222558140019744e-01 -2.222558136061770e-01 3.95797e-10 1.79357e-09 ----------------------------------------------------------------------------------------------------- 2 Ca 1 2.353160898928117e-01 2.353160220901415e-01 6.78027e-08 1.40245e-07 * 2 5.384011590979668e-01 5.384011587866896e-01 3.11277e-10 7.35344e-09 3 -2.750253622450777e-02 -2.750266017472030e-02 1.23950e-07 1.47850e-08 ----------------------------------------------------------------------------------------------------- 3 Ca 1 3.774374655824507e-01 3.774374630514742e-01 2.53098e-09 4.27051e-08 * 2 -2.073943761875328e-01 -2.073943761098814e-01 7.76514e-11 2.36900e-09 3 3.227434516310876e-01 3.227434496372346e-01 1.99385e-09 2.16440e-09 ----------------------------------------------------------------------------------------------------- 4 Ca 1 -1.857164388238058e-01 -1.857164482276476e-01 9.40384e-09 2.43684e-09 2 2.331748205202875e-01 2.331748213328473e-01 8.12560e-10 8.94732e-09 3 9.823540477618446e-02 9.823540347608055e-02 1.30010e-09 5.11431e-09 ----------------------------------------------------------------------------------------------------- 5 Ca 1 2.363488165701443e-01 2.363488617978818e-01 4.52277e-08 1.92068e-09 2 -6.712360772908070e-02 -6.712361609413291e-02 8.36505e-09 1.14444e-08 3 -1.146223305351568e-01 -1.146223306035817e-01 6.84249e-11 4.15888e-09 ----------------------------------------------------------------------------------------------------- 6 Ca 1 -3.855502139849729e-02 -3.855500991860532e-02 1.14799e-08 6.14306e-09 2 2.756761346888084e-01 2.756761302002280e-01 4.48858e-09 2.89283e-09 3 -2.486949906106939e-01 -2.486949926515644e-01 2.04087e-09 7.59548e-09 ----------------------------------------------------------------------------------------------------- 7 Ca 1 1.538502505728927e-01 1.538502581292831e-01 7.55639e-09 3.72620e-09 2 -2.115204973479558e-01 -2.115204973182974e-01 2.96584e-11 2.99020e-09 3 -2.349060577033062e-02 -2.349060801149617e-02 2.24117e-09 1.29984e-08 ----------------------------------------------------------------------------------------------------- 8 Ca 1 -4.934390131528618e-01 -4.934390572894217e-01 4.41366e-08 4.66158e-08 * 2 -4.253372543525111e-01 -4.253372581715111e-01 3.81900e-09 1.20867e-08 3 -9.284035245845237e-02 -9.284024337385870e-02 1.09085e-07 2.31764e-08 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -3.332572053835599e-01 -3.332572044480510e-01 9.35509e-10 3.26196e-09 2 -2.546595068410066e-01 -2.546595068976939e-01 5.66873e-11 5.40282e-10 3 -3.042191850101274e-01 -3.042191857107762e-01 7.00649e-10 7.74366e-09 ----------------------------------------------------------------------------------------------------- 10 Ca 1 9.106938595517214e-02 9.106938570664064e-02 2.48532e-10 1.93221e-09 2 3.267426953325001e-01 3.267426951488143e-01 1.83686e-10 2.93211e-09 3 -3.067714936476306e-01 -3.067714933054786e-01 3.42152e-10 2.00232e-09 ----------------------------------------------------------------------------------------------------- 11 Ca 1 2.258869837036412e-02 2.258869782544209e-02 5.44922e-10 4.06477e-08 * 2 -6.374591714594129e-01 -6.374591712934836e-01 1.65929e-10 6.23931e-09 3 1.883633448334844e-01 1.883633451006100e-01 2.67126e-10 5.27936e-09 ----------------------------------------------------------------------------------------------------- 12 Ca 1 -3.810059629723437e-01 -3.810059627902934e-01 1.82050e-10 3.57149e-09 2 3.977565893480555e-01 3.977565900534833e-01 7.05428e-10 3.44566e-09 3 1.223740646994866e-01 1.223740644014783e-01 2.98008e-10 2.44198e-09 ----------------------------------------------------------------------------------------------------- 13 Ca 1 -2.782245761072746e-02 -2.782245649592634e-02 1.11480e-09 1.53310e-09 2 -6.127272501698581e-01 -6.127272410755291e-01 9.09433e-09 3.80150e-09 3 -6.872670421842998e-01 -6.872670351112072e-01 7.07309e-09 1.47132e-08 ----------------------------------------------------------------------------------------------------- 14 Ca 1 1.503613899094079e-02 1.503613931024815e-02 3.19307e-10 1.21691e-08 2 1.366844749701788e-01 1.366844765194666e-01 1.54929e-09 3.93072e-10 3 -7.421323062272962e-02 -7.421323060640808e-02 1.63215e-11 4.75707e-09 ----------------------------------------------------------------------------------------------------- 15 Ca 1 6.263211768942963e-01 6.263211726523282e-01 4.24197e-09 8.20740e-09 2 -3.294221634729709e-01 -3.294221619383297e-01 1.53464e-09 5.91132e-09 3 1.299208392889176e-01 1.299208387670037e-01 5.21914e-10 1.70935e-08 ----------------------------------------------------------------------------------------------------- 16 Ca 1 2.917061568464501e-01 2.917061572452616e-01 3.98811e-10 3.31860e-09 2 5.847664966650092e-01 5.847664952668229e-01 1.39819e-09 5.84599e-09 3 2.314589598684366e-01 2.314589634550796e-01 3.58664e-09 8.34805e-08 * ----------------------------------------------------------------------------------------------------- 17 Ca 1 -2.803344298471390e-01 -2.803344298759060e-01 2.87670e-11 7.87123e-09 2 -2.676730134558562e-01 -2.676730143964738e-01 9.40618e-10 2.79715e-09 3 -2.111603181756068e-01 -2.111603171598942e-01 1.01571e-09 3.40430e-09 ----------------------------------------------------------------------------------------------------- 18 Ca 1 3.700712701386544e-01 3.700712699334188e-01 2.05236e-10 8.30237e-09 2 8.001400081043444e-01 8.001400076544960e-01 4.49848e-10 4.22075e-09 3 2.396715583460078e-01 2.396715603915745e-01 2.04557e-09 1.76874e-09 ----------------------------------------------------------------------------------------------------- 19 Ca 1 1.716941198316873e-01 1.716941363394146e-01 1.65077e-08 3.93238e-09 2 -3.135257743518814e-01 -3.135257748936471e-01 5.41766e-10 3.01504e-09 3 2.518534967740817e-01 2.518534980602070e-01 1.28613e-09 3.50250e-09 ----------------------------------------------------------------------------------------------------- 20 Ca 1 -8.026832324232820e-02 -8.026832338274846e-02 1.40420e-10 2.83853e-09 2 4.234575031740951e-01 4.234575031336988e-01 4.03963e-11 2.41321e-09 3 -3.357348145646875e-02 -3.357348091488091e-02 5.41588e-10 2.26949e-09 ----------------------------------------------------------------------------------------------------- 21 Ca 1 -2.636414217506811e-01 -2.636414213581428e-01 3.92538e-10 2.75369e-09 2 -2.112152684123287e-01 -2.112152682534643e-01 1.58864e-10 3.37633e-09 3 -5.091009234979786e-02 -5.091009231967662e-02 3.01212e-11 5.94625e-09 ----------------------------------------------------------------------------------------------------- 22 Ca 1 8.673792812662871e-02 8.673792396071428e-02 4.16591e-09 3.65095e-08 * 2 4.058650691654817e-01 4.058650734893748e-01 4.32389e-09 6.66899e-09 3 6.516080531378944e-02 6.516080454263894e-02 7.71151e-10 1.10008e-08 ----------------------------------------------------------------------------------------------------- 23 Ca 1 7.001578388543274e-02 7.001577026660760e-02 1.36188e-08 4.42950e-09 2 -1.537586490775518e-01 -1.537586487545899e-01 3.22962e-10 3.28312e-09 3 1.096580872745155e-01 1.096580912089206e-01 3.93441e-09 7.89598e-10 ----------------------------------------------------------------------------------------------------- 24 Ca 1 -9.086929902809647e-02 -9.086929921706270e-02 1.88966e-10 1.87675e-08 2 2.053443031645695e-01 2.053443074902278e-01 4.32566e-09 3.39001e-08 * 3 -1.097767611801199e-01 -1.097767621794535e-01 9.99334e-10 1.46914e-08 ----------------------------------------------------------------------------------------------------- 25 Ca 1 -3.194202019841501e-01 -3.194202024238810e-01 4.39731e-10 5.59811e-09 2 -4.581352090909241e-01 -4.581352128816939e-01 3.79077e-09 5.51517e-09 3 1.402280918474127e-01 1.402280912231504e-01 6.24262e-10 9.21888e-10 ----------------------------------------------------------------------------------------------------- 26 Ca 1 1.385060370035404e-01 1.385060377335766e-01 7.30036e-10 7.60013e-10 2 4.007938559431127e-01 4.007938559794271e-01 3.63145e-11 2.46821e-09 3 1.092771660913468e-02 1.092771603933823e-02 5.69796e-10 1.00913e-09 ----------------------------------------------------------------------------------------------------- 27 Ca 1 2.134445893271824e-01 2.134445890810530e-01 2.46129e-10 3.05449e-09 2 -5.529513117260990e-01 -5.529513113938992e-01 3.32200e-10 2.22751e-09 3 -8.647552395139899e-02 -8.647552308702984e-02 8.64369e-10 3.01321e-09 ----------------------------------------------------------------------------------------------------- 28 Ca 1 -2.737891754738239e-01 -2.737891766520799e-01 1.17826e-09 8.33747e-09 2 1.725349332691346e-01 1.725349329728000e-01 2.96335e-10 2.59014e-09 3 1.066385433199925e-01 1.066385401772464e-01 3.14275e-09 3.33647e-09 ----------------------------------------------------------------------------------------------------- 29 Ca 1 -5.301307012854345e-01 -5.301307041551800e-01 2.86975e-09 2.39897e-09 2 -6.168865739968961e-01 -6.168865733713630e-01 6.25533e-10 6.74915e-09 3 1.278431384168988e-01 1.278431410852145e-01 2.66832e-09 1.60129e-08 ----------------------------------------------------------------------------------------------------- 30 Ca 1 3.523619240618588e-02 3.523618890750706e-02 3.49868e-09 1.16147e-08 2 3.274011877816742e-01 3.274011880107754e-01 2.29101e-10 7.58640e-09 3 6.560134958900310e-02 6.560135029637092e-02 7.07368e-10 3.85567e-09 ----------------------------------------------------------------------------------------------------- 31 Ca 1 3.106454935931849e-01 3.106454867248720e-01 6.86831e-09 5.56350e-09 2 -1.024601426354024e-01 -1.024601449149191e-01 2.27952e-09 3.57017e-09 3 2.940691929159601e-01 2.940691921520603e-01 7.63900e-10 3.95108e-10 ----------------------------------------------------------------------------------------------------- 32 Ca 1 1.621055122815090e-01 1.621055125552474e-01 2.73738e-10 1.53899e-09 2 3.818351303807327e-01 3.818351433941142e-01 1.30134e-08 1.43051e-08 3 8.902571267490156e-02 8.902570817852468e-02 4.49638e-09 1.00854e-08 ----------------------------------------------------------------------------------------------------- * 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 = 2, direction = 3: |F_model - F_numer| error = --------------------------------- = 4.50685e-06 max{(|F_model|+|F_numer|)/2, 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 = Cd | a0 = 3.1630487442 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 -7.473012036354145e+01 -2.118105115247972e+01 5.35491e+01 9.37352e-06 2 -4.559162027332356e+01 -1.511878660323301e+01 3.04728e+01 7.35617e-06 3 -8.155825653811736e+01 -2.286686791114490e+01 5.86914e+01 2.28285e-05 ----------------------------------------------------------------------------------------------------- 2 Cd 1 5.621276901600678e+01 9.023230650298480e+00 4.71895e+01 3.61973e-08 2 -5.618187405642826e+01 -1.410328926628950e+01 4.20786e+01 1.16102e-05 3 -3.575138445619678e+01 -2.004028970967093e+01 1.57111e+01 5.06759e-08 ----------------------------------------------------------------------------------------------------- 3 Cd 1 1.023329284973697e+02 1.813107218378471e+01 8.42019e+01 1.68291e-05 2 -4.094295919777790e+01 -1.951303204050791e+01 2.14299e+01 8.59667e-07 3 2.523304395008181e+01 9.400031712629790e+00 1.58330e+01 4.91451e-06 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -4.957675115263238e+01 -2.170991316076227e+01 2.78668e+01 1.46553e-07 2 8.047860061197925e+01 2.462901380370942e+01 5.58496e+01 1.02801e-05 3 4.448291440194115e+01 1.602685169631857e+01 2.84561e+01 2.49808e-06 ----------------------------------------------------------------------------------------------------- 5 Cd 1 1.981995105463974e+01 8.179500804837028e+00 1.16405e+01 5.21522e-07 2 -1.756202822429914e+01 -1.619648465549808e+01 1.36554e+00 6.87653e-07 3 -2.634863586178094e+01 -1.683037972567432e+01 9.51826e+00 1.07768e-05 ----------------------------------------------------------------------------------------------------- 6 Cd 1 1.020349755298794e+01 1.064043467603799e+01 4.36937e-01 7.18138e-08 2 7.296748565286691e+00 7.226325498464577e+00 7.04231e-02 2.40068e-06 3 -5.194405778238367e-01 -9.187881245420574e-01 3.99348e-01 3.72979e-06 ----------------------------------------------------------------------------------------------------- 7 Cd 1 2.140868045237775e+01 1.401964080535880e+01 7.38904e+00 3.14810e-05 2 -1.503617982895915e+01 -1.370433945051615e+01 1.33184e+00 1.49217e-08 3 -1.651496475625842e+01 -9.467369016762575e+00 7.04760e+00 1.11469e-08 ----------------------------------------------------------------------------------------------------- 8 Cd 1 1.255100575034252e+02 2.640700374107985e+01 9.91031e+01 1.06702e-07 2 -3.758156749329490e+01 -8.548366200458595e+00 2.90332e+01 1.25469e-05 3 -1.513889006406750e+02 -3.283631919560587e+01 1.18553e+02 9.87454e-06 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -7.326580180943066e+01 -2.292138417154372e+01 5.03444e+01 4.48669e-08 2 -3.729735600830159e+01 -8.093531493031685e+00 2.92038e+01 9.83317e-09 3 -6.786067365126642e+01 -2.332172514219673e+01 4.45389e+01 1.57254e-08 ----------------------------------------------------------------------------------------------------- 10 Cd 1 8.834167540776120e+01 5.289200954719210e+00 8.30525e+01 2.29269e-07 2 8.595812506883887e+01 2.871685570959451e+01 5.72413e+01 2.60138e-07 3 -8.370325349253183e+01 -2.864834756055426e+01 5.50549e+01 9.76315e-06 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -9.863273634631804e+01 -2.634291485264282e+01 7.22898e+01 9.14191e-08 2 8.596764317560927e+01 6.352768176951502e-01 8.53324e+01 3.81441e-05 3 -1.449312848547316e+02 -3.340562052773146e+01 1.11526e+02 1.36193e-05 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -1.413472058387913e+02 -4.399903665112470e+01 9.73482e+01 1.09953e-08 2 3.509251180734780e+01 1.302590223509684e+01 2.20666e+01 1.14795e-09 3 9.427084285981688e+01 1.050005066918877e+01 8.37708e+01 8.64062e-06 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -3.624627867690046e+00 -1.489082213985338e+01 1.12662e+01 1.34692e-05 2 -1.012591904341511e+01 -4.812625234900858e+00 5.31329e+00 3.67933e-07 3 -3.806344741487202e+01 -3.615185888749394e+01 1.91159e+00 9.84034e-06 ----------------------------------------------------------------------------------------------------- 14 Cd 1 1.467740116593199e+01 1.510433559215836e+01 4.26934e-01 1.72965e-05 2 -1.046752272280344e+02 -1.044106317381846e+02 2.64595e-01 4.18588e-06 3 1.043746141147344e+02 1.038720509385613e+02 5.02563e-01 1.46801e-05 ----------------------------------------------------------------------------------------------------- 15 Cd 1 2.611360133871666e+01 2.557085733691648e+01 5.42744e-01 2.18927e-07 2 1.987202557839597e+02 2.017789582498995e+02 3.05870e+00 6.66149e-06 3 -2.977121521172659e+01 -2.759435261946122e+01 2.17686e+00 9.15568e-08 ----------------------------------------------------------------------------------------------------- 16 Cd 1 1.928912759617734e+01 5.137907338872648e+00 1.41512e+01 1.38342e-04 * 2 2.985797749584609e+01 2.852061752832885e+01 1.33736e+00 3.40059e-08 3 1.660842602295345e+01 7.767145815013114e+00 8.84128e+00 2.04064e-05 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -6.075229662663940e+01 -1.910444350920304e+01 4.16479e+01 1.13196e-05 2 -2.609286678819305e+01 -1.294978759593644e+01 1.31431e+01 8.77164e-06 3 2.950530499987868e+01 8.652429295148805e+00 2.08529e+01 1.92435e-05 ----------------------------------------------------------------------------------------------------- 18 Cd 1 -1.780465529523535e+02 -4.300000666754200e+01 1.35047e+02 1.61962e-05 2 -1.713658085211013e+02 -3.743768947911119e+01 1.33928e+02 9.75925e-09 3 7.628122266128369e+01 1.226749420711920e+01 6.40137e+01 2.64279e-05 ----------------------------------------------------------------------------------------------------- 19 Cd 1 -4.170261185162760e+00 -5.231334849193412e-01 3.64713e+00 1.13904e-05 2 -2.447197686425244e+01 -1.345959469840119e+01 1.10124e+01 1.46136e-07 3 6.512110846035986e+01 2.133692309012112e+01 4.37842e+01 3.24726e-05 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -8.347945148200241e+00 -7.204053754789616e+00 1.14389e+00 7.72989e-09 2 7.136082253121730e+00 4.879993410697483e+00 2.25609e+00 7.11801e-08 3 3.976812576986224e+00 4.523113897450307e+00 5.46301e-01 1.17945e-05 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -2.562639139332460e+01 -1.113761948807748e+01 1.44888e+01 1.02557e-04 * 2 -8.774198559106406e+01 -3.366149387728958e+01 5.40805e+01 1.80179e-05 3 -1.439627796008359e+01 -3.173233091933474e-01 1.40790e+01 7.12582e-08 ----------------------------------------------------------------------------------------------------- 22 Cd 1 5.293129882589773e+01 2.363043237132847e+01 2.93009e+01 3.77800e-08 2 8.339083716977173e+01 7.378158750240806e+00 7.60127e+01 4.36060e-08 3 -7.758038848151244e+01 -5.299408529182584e+00 7.22810e+01 1.59861e-06 ----------------------------------------------------------------------------------------------------- 23 Cd 1 3.532100059676685e+01 1.335132542780572e+01 2.19697e+01 5.18218e-06 2 -9.676432763470315e+01 -2.681402604363952e+01 6.99503e+01 6.42744e-08 3 1.142316846999387e+02 3.146396354674242e+01 8.27677e+01 1.08513e-05 ----------------------------------------------------------------------------------------------------- 24 Cd 1 1.015046711327318e+02 1.740109767485225e+01 8.41036e+01 1.02590e-05 2 -1.242456366078708e+02 -2.661511550470566e+01 9.76305e+01 1.12464e-05 3 1.293517318952962e+02 4.427882190442590e+01 8.50729e+01 1.43764e-07 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -1.213739237575722e+01 -1.012123285031135e+01 2.01616e+00 6.46567e-07 2 -1.584541809653951e+00 -6.688875120079353e+00 5.10433e+00 1.33045e-06 3 6.034398173239035e+00 -1.686213172928068e+00 7.72061e+00 1.70816e-05 ----------------------------------------------------------------------------------------------------- 26 Cd 1 3.161698635636029e+00 -2.136494025559543e+00 5.29819e+00 2.39603e-07 2 5.544665512728333e+01 3.680876830880463e+01 1.86379e+01 8.98701e-08 3 4.976520447605814e+01 3.048101785056640e+01 1.92842e+01 1.19860e-05 ----------------------------------------------------------------------------------------------------- 27 Cd 1 -2.181733184146490e+02 -5.052882456928600e+01 1.67644e+02 1.13797e-06 2 8.486849189036813e+01 1.641014886170969e+01 6.84583e+01 1.08589e-07 3 1.089432681859936e+02 3.435558855823378e+01 7.45877e+01 4.32944e-05 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -4.426144709043206e+00 -5.521823909101151e+00 1.09568e+00 1.10448e-07 2 2.228675150972108e+00 3.187325336027574e+00 9.58650e-01 9.55383e-08 3 8.302231925320498e+00 8.843470740573816e+00 5.41239e-01 5.57071e-09 ----------------------------------------------------------------------------------------------------- 29 Cd 1 1.616397056762367e+02 5.883787439968351e+01 1.02802e+02 2.51222e-05 2 1.035454760366558e+02 2.442451424188241e+01 7.91210e+01 2.78737e-05 3 -1.289613016139632e+02 -5.150181019185635e+01 7.74595e+01 3.58255e-05 ----------------------------------------------------------------------------------------------------- 30 Cd 1 4.043808666258975e+01 2.906634202738468e+01 1.13717e+01 1.28905e-06 2 1.256387604807860e+01 -5.540687753845437e+01 6.79708e+01 2.53014e-07 3 -1.537632667884346e+02 -9.695100015881150e+01 5.68123e+01 1.62143e-05 ----------------------------------------------------------------------------------------------------- 31 Cd 1 1.178432352802854e+02 3.406393028527867e+01 8.37793e+01 2.36277e-06 2 -7.492524176435305e+01 -1.154416600057898e+01 6.33811e+01 3.75307e-06 3 1.067333662352880e+02 3.789727112267453e+01 6.88361e+01 3.96973e-06 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -4.389184021200461e+01 -1.353124361701848e+01 3.03606e+01 1.48342e-05 2 9.963516074990685e+01 3.145662086216663e+01 6.81785e+01 2.90228e-05 3 6.789651666080438e+01 2.617138489403191e+01 4.17251e+01 1.95836e-06 ----------------------------------------------------------------------------------------------------- * 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 = 25, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, 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 = Ca Cd | a0 = 4.82320540758 | (Configuration in file "config-CaCd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 -6.158689107143914e-02 -6.158688835098060e-02 2.72046e-09 2.69891e-09 2 -1.023805018608919e-01 -1.023805024883150e-01 6.27423e-10 1.03784e-09 3 -1.613431374025596e-01 -1.613431368493428e-01 5.53217e-10 2.49621e-09 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -2.061773649811903e-01 -2.061773686595693e-01 3.67838e-09 1.03197e-08 2 3.972071194347459e-01 3.972071196577104e-01 2.22964e-10 8.51788e-09 3 7.506644190102826e-02 7.506644045766341e-02 1.44336e-09 1.07996e-08 ----------------------------------------------------------------------------------------------------- 3 Cd 1 1.777435338554320e-01 1.777435349928050e-01 1.13737e-09 1.46528e-08 2 1.670552098382002e-01 1.670552096716447e-01 1.66556e-10 6.91257e-09 3 2.317002450577927e-01 2.317002443851220e-01 6.72671e-10 1.51844e-08 ----------------------------------------------------------------------------------------------------- 4 Ca 1 -1.807254121772366e-01 -1.807254042225785e-01 7.95466e-09 3.50853e-09 2 -1.136790065400536e-01 -1.136790050012694e-01 1.53878e-09 4.98551e-09 3 1.517582161584429e-01 1.517582178935617e-01 1.73512e-09 3.74849e-09 ----------------------------------------------------------------------------------------------------- 5 Cd 1 1.880331961491079e-01 1.880331921327471e-01 4.01636e-09 5.69056e-09 2 -3.303538392849229e-01 -3.303538391761053e-01 1.08818e-10 2.04917e-09 3 -2.149833093818552e-01 -2.149833101571408e-01 7.75286e-10 3.58245e-09 ----------------------------------------------------------------------------------------------------- 6 Ca 1 7.140202457603874e-01 7.140202402382043e-01 5.52218e-09 9.11830e-09 2 -3.152397438051981e-01 -3.152397429199134e-01 8.85285e-10 9.81208e-09 3 -1.827343777200640e+00 -1.827343777172781e+00 2.78588e-11 2.87685e-09 ----------------------------------------------------------------------------------------------------- 7 Ca 1 5.442506239342328e-01 5.442506266496482e-01 2.71542e-09 9.86892e-09 2 -9.730874280989887e-01 -9.730874291053673e-01 1.00638e-09 1.76907e-09 3 5.775189862815575e-01 5.775189863127244e-01 3.11668e-11 5.53041e-09 ----------------------------------------------------------------------------------------------------- 8 Ca 1 -1.627174331193466e+00 -1.627174330077276e+00 1.11619e-09 5.11603e-09 2 -1.967329958519632e-01 -1.967329952682187e-01 5.83745e-10 5.81814e-09 3 1.334241393256141e+00 1.334241393531382e+00 2.75241e-10 4.41276e-09 ----------------------------------------------------------------------------------------------------- 9 Ca 1 1.601639001075375e-01 1.601638990860963e-01 1.02144e-09 4.03426e-09 2 2.421212244952929e-01 2.421212245031722e-01 7.87928e-12 2.46041e-09 3 -2.593224680761892e-01 -2.593224680896955e-01 1.35063e-11 9.80209e-10 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -9.755986391112836e-02 -9.755986025014751e-02 3.66098e-09 3.11370e-09 2 -1.062207888545847e-01 -1.062207964620238e-01 7.60744e-09 2.43287e-09 3 2.584909707278514e-01 2.584909710212070e-01 2.93356e-10 1.52581e-09 ----------------------------------------------------------------------------------------------------- 11 Ca 1 -4.148562773900254e-02 -4.148562812518742e-02 3.86185e-10 1.21113e-09 2 2.812564769622856e-01 2.812564764171241e-01 5.45162e-10 1.33466e-08 3 -1.109817134351123e+00 -1.109817135954735e+00 1.60361e-09 6.45388e-09 ----------------------------------------------------------------------------------------------------- 12 Cd 1 3.974682095379581e-01 3.974682095082011e-01 2.97571e-11 6.49450e-09 2 -3.551385494110522e-01 -3.551385492205605e-01 1.90492e-10 1.00869e-09 3 7.563448866183690e-02 7.563448827711870e-02 3.84718e-10 1.39396e-09 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -2.167377007153122e-01 -2.167377029367239e-01 2.22141e-09 1.60251e-08 2 3.154583645721448e-01 3.154583676280736e-01 3.05593e-09 2.21904e-07 * 3 6.526806997245857e-02 6.526806895761181e-02 1.01485e-09 4.12578e-10 ----------------------------------------------------------------------------------------------------- 14 Ca 1 -1.418400488363566e-01 -1.418400474183719e-01 1.41798e-09 1.25822e-08 2 -1.105539585385234e-01 -1.105539598876305e-01 1.34911e-09 8.20033e-09 3 -9.966148182878024e-02 -9.966148077919655e-02 1.04958e-09 1.39043e-08 ----------------------------------------------------------------------------------------------------- 15 Ca 1 5.417729738860759e-01 5.417729724593050e-01 1.42677e-09 1.27261e-09 2 9.604267558143299e-01 9.604267553733653e-01 4.40965e-10 1.69432e-09 3 9.471671256070999e-01 9.471671243334581e-01 1.27364e-09 1.62320e-08 ----------------------------------------------------------------------------------------------------- 16 Cd 1 -2.404956555125959e-02 -2.404956550260096e-02 4.86586e-11 5.11585e-09 2 -3.271686614378779e-01 -3.271686588944792e-01 2.54340e-09 1.37986e-08 3 -7.297923176441534e-02 -7.297923194596373e-02 1.81548e-10 1.05079e-08 ----------------------------------------------------------------------------------------------------- 17 Cd 1 1.839984277957357e-01 1.839984268425895e-01 9.53146e-10 2.66444e-09 2 -4.809452576442088e-01 -4.809452584139489e-01 7.69740e-10 1.68281e-08 3 4.537818348675433e-01 4.537818316300229e-01 3.23752e-09 1.39804e-07 * ----------------------------------------------------------------------------------------------------- 18 Cd 1 -6.069704181905636e-02 -6.069704254058748e-02 7.21531e-10 1.74665e-09 2 5.367366889182337e-01 5.367366888610475e-01 5.71861e-11 1.93292e-08 3 -5.934608719870474e-01 -5.934608703993245e-01 1.58772e-09 5.58914e-08 * ----------------------------------------------------------------------------------------------------- 19 Cd 1 2.221414773047306e-01 2.221414690978517e-01 8.20688e-09 3.93140e-09 2 1.006152644129095e-01 1.006152699510463e-01 5.53814e-09 1.15318e-08 3 -1.194929600821306e-01 -1.194929581262707e-01 1.95586e-09 1.92919e-08 ----------------------------------------------------------------------------------------------------- 20 Ca 1 -2.588371067100357e-01 -2.588371042470166e-01 2.46302e-09 4.38972e-09 2 7.938011066049795e-02 7.938011157789961e-02 9.17402e-10 7.15131e-09 3 -1.888713351597288e-01 -1.888713407681392e-01 5.60841e-09 8.99295e-09 ----------------------------------------------------------------------------------------------------- 21 Cd 1 1.187622871706853e-02 1.187623034377989e-02 1.62671e-09 1.28401e-08 2 -1.994291146509225e-01 -1.994291162925096e-01 1.64159e-09 4.78114e-09 3 -2.067609107584351e-01 -2.067609101857645e-01 5.72671e-10 9.73874e-09 ----------------------------------------------------------------------------------------------------- 22 Cd 1 5.056206042908656e-01 5.056206046253005e-01 3.34435e-10 7.09408e-09 2 2.281391068409616e-01 2.281391091772524e-01 2.33629e-09 5.93980e-09 3 -1.326586425570978e+00 -1.326586426341348e+00 7.70370e-10 1.86281e-08 ----------------------------------------------------------------------------------------------------- 23 Ca 1 7.119079944798675e-01 7.119079954711889e-01 9.91321e-10 1.00993e-08 2 -8.302145713917116e-01 -8.302145718358342e-01 4.44123e-10 3.41796e-09 3 -6.939549451674849e-02 -6.939549357485403e-02 9.41894e-10 8.00816e-10 ----------------------------------------------------------------------------------------------------- 24 Ca 1 -2.049014779975673e+00 -2.049014775524709e+00 4.45096e-09 4.95949e-09 2 -2.307058099954310e-01 -2.307058044018200e-01 5.59361e-09 2.86172e-10 3 1.092996925263076e+00 1.092996924167331e+00 1.09574e-09 6.18653e-08 * ----------------------------------------------------------------------------------------------------- 25 Cd 1 2.667771538794680e-02 2.667771615376062e-02 7.65814e-10 4.77516e-09 2 1.256704553647935e-01 1.256704573366451e-01 1.97185e-09 5.07357e-09 3 4.642312234624130e-01 4.642312240238685e-01 5.61455e-10 1.20596e-09 ----------------------------------------------------------------------------------------------------- 26 Ca 1 -1.347933665297015e+00 -1.347933663175734e+00 2.12128e-09 2.88633e-09 2 1.366960100698606e+00 1.366960100680552e+00 1.80538e-11 8.31179e-09 3 -5.887514160878566e-01 -5.887514139340606e-01 2.15380e-09 3.48786e-09 ----------------------------------------------------------------------------------------------------- 27 Ca 1 -1.321678767109453e+00 -1.321678768352782e+00 1.24333e-09 2.64127e-08 2 -1.136817698892445e+00 -1.136817696339355e+00 2.55309e-09 5.29010e-09 3 6.338387548308788e-01 6.338387551205468e-01 2.89668e-10 3.57073e-09 ----------------------------------------------------------------------------------------------------- 28 Cd 1 1.343324239390210e-01 1.343324244633141e-01 5.24293e-10 1.58296e-08 2 -1.171617516561119e-01 -1.171617506742256e-01 9.81886e-10 2.64151e-09 3 -2.845558415040098e-01 -2.845558430962403e-01 1.59223e-09 6.21719e-09 ----------------------------------------------------------------------------------------------------- 29 Ca 1 1.107817599527530e+00 1.107817571628658e+00 2.78989e-08 4.19415e-08 * 2 -9.613705740465622e-01 -9.613705735704253e-01 4.76137e-10 2.24206e-08 3 -6.869448322260829e-01 -6.869448315496223e-01 6.76461e-10 2.30476e-08 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -1.979166061563136e-01 -1.979166035136874e-01 2.64263e-09 5.04886e-09 2 -2.091546007535857e-01 -2.091546042480965e-01 3.49451e-09 2.61205e-09 3 2.462998452961475e-01 2.462998446322637e-01 6.63884e-10 7.65351e-09 ----------------------------------------------------------------------------------------------------- 31 Ca 1 8.851353692906345e-01 8.851353708874098e-01 1.59678e-09 9.38323e-08 * 2 7.216461574592151e-01 7.216461563541122e-01 1.10510e-09 5.98263e-09 3 1.070976371106832e-01 1.070976382951305e-01 1.18445e-09 8.97916e-09 ----------------------------------------------------------------------------------------------------- 32 Ca 1 1.320454249279807e+00 1.320454248007166e+00 1.27264e-09 6.19206e-09 2 1.573681817242819e+00 1.573681817923575e+00 6.80756e-10 7.96074e-09 3 1.095178469443631e+00 1.095178469241549e+00 2.02082e-10 1.99875e-08 ----------------------------------------------------------------------------------------------------- * 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 = 21, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.36972e-07 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 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. 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.