!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PunYamakovMishin_2015_NiCo__MO_010613863288_000 Supported species : Co 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 = Co | a0 = 3.5642223358154297 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 2.500968698710483e-01 2.500968700043870e-01 1.33339e-10 3.66188e-10 2 -2.709851953523552e-01 -2.709851953308975e-01 2.14577e-11 1.58522e-09 3 -7.366960676640145e-01 -7.366960677078817e-01 4.38671e-11 1.62885e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -2.349953548441324e+00 -2.349953548291885e+00 1.49438e-10 2.46871e-10 2 4.786922716825936e+00 4.786922717011259e+00 1.85323e-10 2.55556e-10 3 3.764665299504962e-01 3.764665297977671e-01 1.52729e-10 2.68744e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 1.056419699248449e+00 1.056419699234155e+00 1.42941e-11 2.97487e-10 2 -1.475746928374117e-01 -1.475746929419918e-01 1.04580e-10 6.02134e-10 3 1.321102016014076e+00 1.321102015849535e+00 1.64541e-10 8.36258e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.015207554046057e+00 1.015207554185168e+00 1.39111e-10 3.07312e-10 2 1.816662819484113e+00 1.816662819348949e+00 1.35164e-10 7.89371e-10 3 1.582596781344795e+00 1.582596781309748e+00 3.50469e-11 2.32588e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 3.121532820573692e+00 3.121532820554055e+00 1.96376e-11 1.37762e-10 2 -2.144254803421619e+00 -2.144254803569953e+00 1.48334e-10 3.67066e-10 3 9.386719823043396e-01 9.386719822840456e-01 2.02940e-11 3.53891e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -1.184548647228694e+00 -1.184548647315691e+00 8.69966e-11 3.45256e-10 2 1.105524180330533e+00 1.105524180330369e+00 1.64091e-13 4.25573e-10 3 1.132974445059544e+00 1.132974444762536e+00 2.97008e-10 1.92278e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 5.099710332322387e-01 5.099710331949512e-01 3.72875e-11 3.19894e-09 2 -7.204838059887327e+00 -7.204838060009550e+00 1.22223e-10 4.61837e-10 3 -9.213782402522677e+00 -9.213782402688501e+00 1.65825e-10 3.58546e-09 ----------------------------------------------------------------------------------------------------- 8 Co 1 -4.568068645894538e+00 -4.568068646077465e+00 1.82927e-10 1.78505e-09 2 -2.705164679016558e+00 -2.705164678986573e+00 2.99853e-11 8.15961e-11 3 -3.410785619320633e+00 -3.410785619360421e+00 3.97886e-11 2.17681e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.207842840147633e+00 1.207842840018596e+00 1.29036e-10 9.36247e-10 2 -2.393211940804882e+00 -2.393211940915109e+00 1.10227e-10 5.28025e-10 3 -7.256332301908059e-01 -7.256332302431865e-01 5.23805e-11 3.76209e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.483233542345309e+00 -1.483233542151735e+00 1.93574e-10 1.27080e-09 2 -1.937955422708654e-02 -1.937955426882767e-02 4.17411e-11 9.59245e-10 3 -2.005593520359263e+00 -2.005593520288501e+00 7.07621e-11 1.56629e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 4.572824390702156e+00 4.572824390565065e+00 1.37090e-10 6.21013e-10 2 -3.492747575853734e+00 -3.492747576065453e+00 2.11719e-10 7.03093e-10 3 -4.307649701217301e+00 -4.307649701141317e+00 7.59837e-11 8.14646e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 -1.583668394997983e-01 -1.583668394597476e-01 4.00507e-11 4.30058e-10 2 3.179572322527113e+00 3.179572322328026e+00 1.99087e-10 6.61935e-10 3 4.428789119202897e-01 4.428789119655433e-01 4.52536e-11 1.08228e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 -7.770082418395142e+00 -7.770082418572887e+00 1.77745e-10 2.31065e-10 2 -7.580712395719704e+00 -7.580712395694857e+00 2.48468e-11 1.53605e-09 3 -7.538127137169223e+00 -7.538127137248188e+00 7.89653e-11 3.89145e-09 * ----------------------------------------------------------------------------------------------------- 14 Co 1 3.204240728849603e+00 3.204240728866226e+00 1.66227e-11 5.58364e-10 2 4.941846218604862e+00 4.941846218478934e+00 1.25928e-10 8.70860e-10 3 -1.571159929071875e+00 -1.571159929079440e+00 7.56506e-12 5.95789e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 7.218236499982303e+00 7.218236499978655e+00 3.64775e-12 6.82338e-10 2 -4.898357327284939e+00 -4.898357327479999e+00 1.95059e-10 1.94814e-09 3 3.256363213560489e+00 3.256363213491093e+00 6.93960e-11 9.40777e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 4.947921486228054e-01 4.947921486686510e-01 4.58455e-11 3.85354e-10 2 4.399135772717989e+00 4.399135772878914e+00 1.60925e-10 1.79423e-09 3 4.130561540272991e+00 4.130561540503879e+00 2.30888e-10 4.08376e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 -1.652620421851131e+00 -1.652620421828221e+00 2.29101e-11 1.34795e-09 2 -1.309925102143049e+00 -1.309925102201597e+00 5.85478e-11 3.47466e-10 3 -3.238511876695229e+00 -3.238511876322757e+00 3.72472e-10 1.14253e-09 ----------------------------------------------------------------------------------------------------- 18 Co 1 2.230804877441933e+00 2.230804877801520e+00 3.59587e-10 1.73854e-09 2 3.410698368126305e+00 3.410698368062250e+00 6.40554e-11 1.30001e-10 3 -4.560057488684348e-01 -4.560057489252734e-01 5.68386e-11 4.34115e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 2.959357187750467e+00 2.959357187667185e+00 8.32823e-11 8.17229e-10 2 -2.202820992900121e+00 -2.202820992948356e+00 4.82352e-11 3.43701e-09 3 5.619604103567714e-01 5.619604102730396e-01 8.37318e-11 7.21764e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.083317212042215e+00 -1.083317212040108e+00 2.10676e-12 9.87852e-10 2 4.321270622844826e+00 4.321270622785459e+00 5.93667e-11 1.46946e-09 3 7.632198519506941e-01 7.632198520899568e-01 1.39263e-10 3.41075e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -4.070778968794587e+00 -4.070778968931092e+00 1.36505e-10 5.97172e-09 * 2 2.148578829789414e-01 2.148578834341544e-01 4.55213e-10 1.23018e-09 3 1.597362891746408e+00 1.597362891719955e+00 2.64533e-11 7.41675e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 2.578410451698229e+00 2.578410451707744e+00 9.51461e-12 5.50129e-11 2 8.157089175093086e+00 8.157089175044179e+00 4.89067e-11 1.38117e-09 3 7.216053317524786e+00 7.216053317493761e+00 3.10250e-11 9.18935e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -3.880764481745299e-01 -3.880764480962037e-01 7.83262e-11 1.49919e-10 2 6.140944374697918e-01 6.140944373732838e-01 9.65079e-11 4.88857e-10 3 1.072876786598932e-01 1.072876787597444e-01 9.98512e-11 1.47903e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 5.846152600519121e-01 5.846152600941777e-01 4.22656e-11 3.59937e-09 2 2.024300258284879e+00 2.024300258124941e+00 1.59938e-10 1.61989e-09 3 -1.215821602922098e+00 -1.215821602633580e+00 2.88518e-10 3.07023e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -5.327752009610247e+00 -5.327752009855683e+00 2.45436e-10 9.14958e-10 2 -3.567346576843465e+00 -3.567346576965711e+00 1.22246e-10 6.10542e-10 3 6.641567377212944e+00 6.641567377267241e+00 5.42970e-11 7.68122e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -2.926774041156202e+00 -2.926774040835245e+00 3.20957e-10 7.42812e-10 2 3.670929239904802e+00 3.670929239795381e+00 1.09421e-10 9.56891e-10 3 -6.591148724500122e+00 -6.591148724450396e+00 4.97256e-11 3.37607e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 6.075859304162828e+00 6.075859304331873e+00 1.69045e-10 6.26802e-10 2 -1.137348241654975e+01 -1.137348241736698e+01 8.17231e-10 1.20013e-09 3 1.626405368020754e+00 1.626405368079156e+00 5.84024e-11 4.73532e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -6.495240888979250e+00 -6.495240889228691e+00 2.49440e-10 4.02284e-10 2 5.789965192958149e+00 5.789965192967411e+00 9.26192e-12 8.68117e-10 3 -4.366231523983591e-01 -4.366231522942170e-01 1.04142e-10 1.13627e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 -4.874198539352514e+00 -4.874198539339729e+00 1.27853e-11 6.37692e-10 2 -2.875332061495579e+00 -2.875332061390253e+00 1.05326e-10 6.86084e-10 3 2.947370154738747e+00 2.947370154629401e+00 1.09347e-10 1.15865e-09 ----------------------------------------------------------------------------------------------------- 30 Co 1 2.200227507685571e+00 2.200227507824649e+00 1.39078e-10 1.37866e-09 2 5.515360888598338e+00 5.515360888500375e+00 9.79634e-11 5.47582e-10 3 8.040289104698257e-01 8.040289105144727e-01 4.46470e-11 6.89417e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 1.076456012441688e+00 1.076456012531732e+00 9.00440e-11 1.61686e-10 2 -3.504604602616565e+00 -3.504604602601558e+00 1.50076e-11 1.32649e-09 3 1.798335565688552e+00 1.798335565720998e+00 3.24460e-11 2.20051e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 3.976116985256871e+00 3.976116985317093e+00 6.02216e-11 1.27297e-09 2 1.742507880204479e+00 1.742507880424726e+00 2.20248e-10 9.16121e-10 3 4.202331766103643e+00 4.202331766415629e+00 3.11986e-10 8.75881e-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 = 10, direction = 2: |F_model - F_numer| error = ----------------------- = 2.15387e-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 = Ni | a0 = 3.520000457763672 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.640982370548435e-01 2.640982370199051e-01 3.49384e-11 8.15053e-10 2 5.760567802751826e-01 5.760567802192000e-01 5.59826e-11 4.30479e-10 3 -2.107481713065402e-01 -2.107481712394818e-01 6.70584e-11 1.01793e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.298980305756126e-01 3.298980303705287e-01 2.05084e-10 1.68726e-09 2 -1.583407252435798e+00 -1.583407252720997e+00 2.85199e-10 5.32344e-10 3 -1.697698234918124e-01 -1.697698234279554e-01 6.38570e-11 4.31243e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.715013523971380e+00 1.715013523685190e+00 2.86190e-10 1.52783e-09 2 -6.442454231543608e-01 -6.442454234462406e-01 2.91880e-10 1.84805e-09 3 1.289809957473557e+00 1.289809957412997e+00 6.05602e-11 2.57860e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.614941995374801e+00 -1.614941995133675e+00 2.41126e-10 4.08221e-10 2 1.722915343764579e+00 1.722915343921866e+00 1.57287e-10 1.05846e-09 3 1.018010211600759e+00 1.018010211202433e+00 3.98326e-10 1.38884e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 7.916564414328283e-01 7.916564413384112e-01 9.44171e-11 1.65490e-09 2 8.987793217850560e-01 8.987793216797244e-01 1.05332e-10 1.11937e-09 3 2.367902331271723e-01 2.367902331889989e-01 6.18266e-11 1.50635e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -4.715495630999753e-01 -4.715495635263895e-01 4.26414e-10 1.49380e-09 2 -3.989275167765047e-01 -3.989275167641241e-01 1.23805e-11 1.22706e-09 3 4.484563533156811e-01 4.484563533230874e-01 7.40624e-12 5.89615e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.022081328601208e+00 -1.022081328554212e+00 4.69964e-11 1.60026e-09 2 8.442067106976491e-01 8.442067105930500e-01 1.04599e-10 3.03152e-10 3 -4.511744933388920e-01 -4.511744932555318e-01 8.33602e-11 7.15218e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.436829252942192e+00 1.436829252920435e+00 2.17566e-11 2.74568e-10 2 -4.258331978617897e-01 -4.258331978325857e-01 2.92040e-11 3.06784e-10 3 -5.621793452361749e-01 -5.621793453948478e-01 1.58673e-10 5.54671e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -6.620813001634186e-01 -6.620813002597145e-01 9.62959e-11 1.00782e-09 2 -1.844638352124525e+00 -1.844638352163571e+00 3.90454e-11 1.29194e-09 3 2.176849521589126e-01 2.176849521963258e-01 3.74132e-11 5.37267e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.948243845997060e+00 1.948243846159482e+00 1.62422e-10 2.54223e-09 2 7.265169222360039e-01 7.265169221153926e-01 1.20611e-10 1.03725e-09 3 7.386626419672738e-01 7.386626419421465e-01 2.51273e-11 2.90574e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.594693588937140e-01 -2.594693585654848e-01 3.28229e-10 6.01159e-10 2 1.889550403992883e+00 1.889550404003110e+00 1.02274e-11 6.37562e-10 3 -1.430464176356993e+00 -1.430464176426192e+00 6.91989e-11 1.77488e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -4.562136145437284e-02 -4.562136231870202e-02 8.64329e-10 1.76832e-09 2 -1.657501238791624e-01 -1.657501239417155e-01 6.25532e-11 4.78634e-10 3 1.324845667763070e+00 1.324845667548851e+00 2.14219e-10 1.06364e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 9.367211473827436e-01 9.367211474436423e-01 6.08987e-11 1.33603e-09 2 7.553150323084051e-01 7.553150322157237e-01 9.26814e-11 9.18476e-10 3 1.226933627629132e+00 1.226933627473225e+00 1.55907e-10 5.39399e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.708564159447778e-01 -1.708564160292749e-01 8.44971e-11 3.98075e-10 2 -1.064364535832577e+00 -1.064364535784374e+00 4.82030e-11 1.19179e-09 3 3.422455326717713e-02 3.422455328241213e-02 1.52350e-11 2.64186e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.124606438030009e+00 -1.124606437775765e+00 2.54244e-10 2.40517e-10 2 -1.370312496707798e-01 -1.370312496799246e-01 9.14474e-12 1.15179e-09 3 4.391662625434680e-01 4.391662628334577e-01 2.89990e-10 9.10368e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.609803303211268e+00 -1.609803303226275e+00 1.50069e-11 2.80783e-10 2 -1.162886687562788e+00 -1.162886687607439e+00 4.46507e-11 5.57110e-08 * 3 7.214719264960681e-01 7.214719264365356e-01 5.95325e-11 5.79512e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.591481828177550e-03 9.591481554161826e-03 2.74016e-10 1.07504e-09 2 9.133123007921110e-01 9.133123007458619e-01 4.62491e-11 5.17918e-10 3 -8.239731440079776e-01 -8.239731440381675e-01 3.01899e-11 3.92494e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -2.008320242858324e+00 -2.008320242802237e+00 5.60867e-11 3.56390e-10 2 -1.720711675611095e+00 -1.720711675843586e+00 2.32490e-10 7.50471e-10 3 1.067021638486367e+00 1.067021638539651e+00 5.32838e-11 8.56228e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.649826457216758e-01 -1.649826455747597e-01 1.46916e-10 1.07089e-09 2 7.295742708583517e-01 7.295742705221945e-01 3.36157e-10 6.12395e-10 3 8.593897180371197e-01 8.593897181477007e-01 1.10581e-10 3.05379e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 1.489662801241871e+00 1.489662801180562e+00 6.13092e-11 9.05870e-10 2 1.453130183335886e-02 1.453130149650585e-02 3.36853e-10 1.03903e-09 3 -7.786331724537782e-01 -7.786331725408514e-01 8.70732e-11 1.12947e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.217080613278656e+00 -1.217080613071515e+00 2.07141e-10 6.50037e-10 2 4.788720715261747e-01 4.788720713301101e-01 1.96065e-10 5.43566e-10 3 -2.201180348525073e+00 -2.201180348579579e+00 5.45057e-11 2.78122e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -4.329643446152041e-01 -4.329643445825410e-01 3.26631e-11 3.42081e-10 2 1.803672382547318e+00 1.803672382875952e+00 3.28634e-10 1.46047e-09 3 -2.048742750006805e+00 -2.048742750018288e+00 1.14833e-11 5.11106e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 6.674914127202255e-01 6.674914126540195e-01 6.62060e-11 3.34031e-10 2 -9.319664513807984e-01 -9.319664513688782e-01 1.19201e-11 4.09665e-10 3 1.928189725318016e+00 1.928189725332059e+00 1.40428e-11 4.02977e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.209920745839058e+00 1.209920745880690e+00 4.16323e-11 1.33571e-09 2 -1.765094700065359e+00 -1.765094699982455e+00 8.29044e-11 8.79760e-10 3 8.644430724627880e-01 8.644430725384428e-01 7.56548e-11 2.71066e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 7.121008378552662e-01 7.121008376947308e-01 1.60535e-10 1.23661e-09 2 -7.353319934964051e-01 -7.353319935154765e-01 1.90714e-11 5.02259e-10 3 -1.033307965605939e+00 -1.033307965621660e+00 1.57203e-11 3.28758e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 7.553223805309284e-01 7.553223805628210e-01 3.18926e-11 2.17448e-09 2 -5.564295567152470e-01 -5.564295567591737e-01 4.39268e-11 5.60756e-10 3 9.025876835130896e-01 9.025876836163274e-01 1.03238e-10 1.47362e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -3.153388191890240e+00 -3.153388191894812e+00 4.57190e-12 4.65937e-10 2 1.693169573905660e+00 1.693169574022309e+00 1.16649e-10 5.28949e-10 3 8.247816623392784e-01 8.247816621815836e-01 1.57695e-10 4.17597e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.021496082158800e+00 1.021496082758174e+00 5.99374e-10 2.07681e-10 2 -5.655283383885580e-01 -5.655283384200445e-01 3.14865e-11 8.35026e-10 3 -6.532220510087299e-01 -6.532220509551514e-01 5.35785e-11 4.82197e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 9.361458901568638e-01 9.361458895761869e-01 5.80677e-10 1.72922e-09 2 1.169988712042092e+00 1.169988712019843e+00 2.22489e-11 4.78424e-10 3 -3.616323137301848e+00 -3.616323137198637e+00 1.03211e-10 2.35837e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -2.723872942111336e-01 -2.723872940893485e-01 1.21785e-10 1.21988e-09 2 4.707379232551070e-01 4.707379232124671e-01 4.26399e-11 2.70082e-10 3 -1.268027345489693e+00 -1.268027345618785e+00 1.29091e-10 5.38531e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.005346533612165e+00 2.005346533644714e+00 3.25482e-11 4.69669e-10 2 -1.992063395874923e+00 -1.992063395656478e+00 2.18446e-10 2.23148e-10 3 9.290442284326452e-01 9.290442284868111e-01 5.41659e-11 7.45891e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.999404247951237e+00 -1.999404247955089e+00 3.85225e-12 2.37586e-10 2 1.007011399010740e+00 1.007011399066567e+00 5.58273e-11 4.21911e-10 3 1.762318081986829e-01 1.762318081669197e-01 3.17632e-11 5.94888e-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 = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 2.85687e-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 = Co Ni | a0 = 3.608124001020224 | (Configuration in file "config-CoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.484803750541399e-01 2.484803749269086e-01 1.27231e-10 6.41230e-10 2 1.136243140197405e-01 1.136243140728989e-01 5.31584e-11 2.05769e-09 3 7.495165868528511e-01 7.495165867964062e-01 5.64448e-11 9.47194e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.419815245818909e+00 3.419815246176393e+00 3.57484e-10 1.80914e-10 2 -1.237871485948059e+00 -1.237871485452353e+00 4.95705e-10 1.50510e-09 3 -2.341332661103968e-01 -2.341332661828074e-01 7.24106e-11 7.90611e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 -4.479943689596317e+00 -4.479943689826004e+00 2.29687e-10 6.59004e-10 2 -8.635616204244966e+00 -8.635616204424093e+00 1.79126e-10 1.17803e-09 3 -3.817928691426171e+00 -3.817928691511375e+00 8.52034e-11 8.82801e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -2.602909610846879e+00 -2.602909610228905e+00 6.17974e-10 1.01430e-09 2 -1.117406043572291e+00 -1.117406043686965e+00 1.14674e-10 3.16581e-10 3 -3.663090721931676e-01 -3.663090726370982e-01 4.43931e-10 1.92300e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.221823832360609e+00 -1.221823832446427e+00 8.58176e-11 2.70215e-10 2 3.917022321002009e-01 3.917022320329644e-01 6.72365e-11 1.45783e-09 3 1.248422631261589e+00 1.248422631112408e+00 1.49181e-10 8.49112e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.079661535050725e-01 2.079661535144749e-01 9.40242e-12 6.16465e-10 2 4.696510717829083e-01 4.696510717925538e-01 9.64551e-12 8.76300e-10 3 8.881272117450552e-01 8.881272117144359e-01 3.06193e-11 5.96719e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 -1.367945723567808e+00 -1.367945723344456e+00 2.23352e-10 2.53954e-10 2 8.055008981312045e-01 8.055008978247825e-01 3.06422e-10 7.33922e-10 3 -2.515484668534467e-01 -2.515484671648339e-01 3.11387e-10 1.45257e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 6.521984428321058e+00 6.521984428301674e+00 1.93836e-11 4.01357e-09 2 1.325172312347956e+00 1.325172312628710e+00 2.80755e-10 9.05833e-09 * 3 -5.186313736862617e+00 -5.186313736879879e+00 1.72617e-11 3.24694e-09 ----------------------------------------------------------------------------------------------------- 9 Co 1 -1.040170924245600e+00 -1.040170923866284e+00 3.79316e-10 1.35583e-09 2 1.339277220512678e+00 1.339277220394910e+00 1.17768e-10 6.79359e-11 3 2.340183044634086e-01 2.340183044531881e-01 1.02205e-11 6.62020e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.915446725677027e-01 2.915446721913435e-01 3.76359e-10 1.57015e-09 2 -7.869016835336218e-01 -7.869016838922488e-01 3.58627e-10 1.24933e-09 3 1.413776469839527e+00 1.413776470143784e+00 3.04257e-10 6.47889e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.176360165505800e+00 2.176360165590255e+00 8.44551e-11 4.12610e-10 2 3.002693754679731e+00 3.002693754639456e+00 4.02758e-11 1.30397e-09 3 -1.114808900917179e+00 -1.114808900864242e+00 5.29365e-11 5.37104e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 8.853654553540260e-01 8.853654553695685e-01 1.55425e-11 4.92558e-10 2 -8.327933143802659e-01 -8.327933142629731e-01 1.17293e-10 7.59398e-10 3 -1.830226715352750e-01 -1.830226715275066e-01 7.76837e-12 3.98710e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -2.098467798057164e+00 -2.098467797920218e+00 1.36946e-10 1.04906e-09 2 -1.209519031843448e+00 -1.209519031623276e+00 2.20172e-10 4.37032e-10 3 1.130069566982038e-01 1.130069569340590e-01 2.35855e-10 5.34529e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 5.804223996209910e-02 5.804223986523459e-02 9.68645e-11 7.93052e-10 2 8.403542107224340e-02 8.403542111812930e-02 4.58859e-11 2.83431e-10 3 5.828081458125965e-01 5.828081458320942e-01 1.94976e-11 5.41081e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.453743498146607e+00 2.453743498191597e+00 4.49898e-11 1.30765e-09 2 -6.609152316146685e-02 -6.609152313971020e-02 2.17567e-11 5.14550e-10 3 -9.812986985984330e-01 -9.812986983863682e-01 2.12065e-10 7.99142e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 -3.714258511880996e+00 -3.714258511881634e+00 6.37712e-13 2.26454e-09 2 -8.448380490649179e-01 -8.448380489884135e-01 7.65044e-11 9.84152e-10 3 -2.265015938552891e+00 -2.265015938683776e+00 1.30885e-10 2.29324e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.640729759450234e+00 -2.640729758977793e+00 4.72441e-10 1.41004e-09 2 -2.655838868113997e+00 -2.655838868220857e+00 1.06859e-10 1.78462e-09 3 2.561618871712543e-01 2.561618874065417e-01 2.35287e-10 1.48378e-09 ----------------------------------------------------------------------------------------------------- 18 Co 1 4.508826251640318e+00 4.508826251729009e+00 8.86908e-11 7.05454e-10 2 5.057859264795779e+00 5.057859264726852e+00 6.89271e-11 3.23999e-09 3 4.629020613937239e+00 4.629020613731681e+00 2.05558e-10 1.35278e-07 * ----------------------------------------------------------------------------------------------------- 19 Co 1 -5.574633462953923e-01 -5.574633467134098e-01 4.18018e-10 1.84544e-09 2 1.698363405791464e-01 1.698363405494289e-01 2.97175e-11 7.98516e-10 3 -9.442000028803720e-01 -9.442000025299648e-01 3.50407e-10 1.00906e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.418469452527584e+00 -1.418469452621071e+00 9.34868e-11 8.59220e-10 2 -2.204597463808880e+00 -2.204597463680803e+00 1.28077e-10 6.05803e-10 3 2.280605480557583e+00 2.280605480536770e+00 2.08131e-11 3.04827e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -3.951597781210675e+00 -3.951597781316978e+00 1.06303e-10 1.99306e-09 2 -4.069511854136629e-01 -4.069511860119005e-01 5.98238e-10 1.23210e-09 3 -3.748628931999195e+00 -3.748628932927325e+00 9.28130e-10 5.11098e-09 * ----------------------------------------------------------------------------------------------------- 22 Ni 1 -2.811566178900933e-01 -2.811566178468970e-01 4.31963e-11 1.41055e-09 2 3.439016111593883e+00 3.439016111612060e+00 1.81770e-11 5.56702e-10 3 -2.079547610443823e+00 -2.079547610549346e+00 1.05523e-10 3.52175e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 2.920633140006258e+00 2.920633139892216e+00 1.14042e-10 5.26286e-10 2 -2.069115995951112e+00 -2.069115995588693e+00 3.62419e-10 3.47788e-09 3 5.118754356005196e+00 5.118754356157921e+00 1.52725e-10 1.46612e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 5.905758546828340e-01 5.905758545307392e-01 1.52095e-10 7.17370e-10 2 2.515356790742965e+00 2.515356791033002e+00 2.90037e-10 4.23369e-10 3 -2.991481842573249e-01 -2.991481844115890e-01 1.54264e-10 1.97997e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -9.189668147819948e+00 -9.189668147487446e+00 3.32502e-10 1.97915e-09 2 1.117675631585833e+00 1.117675631558175e+00 2.76579e-11 3.45337e-09 3 -9.400858900458314e+00 -9.400858900407954e+00 5.03597e-11 7.54085e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 1.289936221336823e+00 1.289936221012406e+00 3.24417e-10 3.77766e-10 2 1.436777154687556e+00 1.436777154740574e+00 5.30187e-11 8.71207e-10 3 -1.747737564800826e+00 -1.747737564905702e+00 1.04876e-10 2.16344e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.049088699952278e+01 1.049088699883088e+01 6.91905e-10 2.80608e-09 2 -1.127325039905557e+00 -1.127325039918537e+00 1.29798e-11 9.24490e-10 3 8.851719965489794e+00 8.851719965014800e+00 4.74994e-10 8.35010e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -1.278929158083609e-01 -1.278929150997802e-01 7.08581e-10 3.01198e-09 2 -1.724830470331539e-01 -1.724830470281847e-01 4.96916e-12 1.44104e-09 3 -7.168283009985206e-01 -7.168283009801865e-01 1.83341e-11 8.23532e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -2.826001477125104e+00 -2.826001477245808e+00 1.20704e-10 3.52136e-10 2 4.350760488966056e+00 4.350760489185690e+00 2.19634e-10 4.56448e-10 3 5.533574569750752e+00 5.533574569766132e+00 1.53797e-11 1.58783e-09 ----------------------------------------------------------------------------------------------------- 30 Co 1 2.373606117310995e+00 2.373606117414101e+00 1.03106e-10 2.22740e-09 2 -4.752441955593829e-01 -4.752441954218578e-01 1.37525e-10 1.00443e-09 3 1.923260505390736e+00 1.923260505098287e+00 2.92449e-10 4.55278e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -9.973219173731285e-03 -9.973219266117220e-03 9.23859e-11 3.47425e-10 2 -1.517703904669170e+00 -1.517703904512030e+00 1.57140e-10 7.29687e-10 3 -2.103637365184986e-01 -2.103637365676524e-01 4.91538e-11 1.44359e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -9.092940108789312e-01 -9.092940108794134e-01 4.82170e-13 1.42656e-09 2 -2.586419713939273e-01 -2.586419712227369e-01 1.71190e-10 2.27304e-10 3 -2.750810095693315e-01 -2.750810093046130e-01 2.64719e-10 1.81565e-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 = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 9.26340e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.85687e-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 2.85687e-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.