!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 Supported species : Mo S 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 = Mo | a0 = 3.437525749206543 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -2.498138847250257e+00 -2.498138847250481e+00 2.23821e-13 3.13451e-11 2 -3.931826968953273e+00 -3.931826968947567e+00 5.70655e-12 4.77929e-12 3 -4.513772283300405e+00 -4.513772283300301e+00 1.03917e-13 2.11040e-11 ----------------------------------------------------------------------------------------------------- 2 Mo 1 -3.450899820304012e+00 -3.450899820303239e+00 7.73603e-13 1.01572e-11 2 9.746463068671904e+00 9.746463068673492e+00 1.58806e-12 1.06954e-11 3 -3.098815085363753e+00 -3.098815085363876e+00 1.23013e-13 1.43974e-11 ----------------------------------------------------------------------------------------------------- 3 Mo 1 2.465566657152924e+00 2.465566657154351e+00 1.42730e-12 1.35176e-11 2 -3.564112626020857e+00 -3.564112626019498e+00 1.35847e-12 1.69882e-11 3 7.633410076861412e-01 7.633410076868160e-01 6.74794e-13 7.20346e-12 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -2.865234610324113e+00 -2.865234610323989e+00 1.23901e-13 5.51470e-12 2 3.374232110930439e+00 3.374232110929696e+00 7.43405e-13 8.84848e-12 3 3.894237615444313e+00 3.894237615444988e+00 6.75460e-13 1.12039e-11 ----------------------------------------------------------------------------------------------------- 5 Mo 1 5.651219006300319e+00 5.651219006300867e+00 5.48006e-13 8.35421e-12 2 -9.046243207088413e+00 -9.046243207097445e+00 9.03277e-12 3.19140e-11 3 -1.928687444002852e+00 -1.928687444003404e+00 5.51559e-13 1.61349e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 2.098923979725701e+00 2.098923979725480e+00 2.21601e-13 3.59268e-12 2 2.222203973621173e+00 2.222203973622499e+00 1.32605e-12 4.27081e-12 3 -3.576034475340334e+00 -3.576034475342164e+00 1.82965e-12 6.46683e-12 ----------------------------------------------------------------------------------------------------- 7 Mo 1 9.405951243612941e+00 9.405951243611044e+00 1.89715e-12 6.19416e-12 2 -1.246883820399611e+01 -1.246883820399384e+01 2.27551e-12 4.66063e-11 3 -1.472943484722781e+01 -1.472943484722686e+01 9.45022e-13 4.27391e-11 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -1.139531746443764e+01 -1.139531746443332e+01 4.31832e-12 1.94493e-11 2 -8.626468895656498e-01 -8.626468895664490e-01 7.99139e-13 1.03602e-11 3 5.997742411096416e-01 5.997742411061100e-01 3.53162e-12 1.30359e-11 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -5.117415234390754e+00 -5.117415234389918e+00 8.35776e-13 1.19558e-11 2 -6.040440462334201e+00 -6.040440462332082e+00 2.11919e-12 3.79892e-11 3 -8.857769329476445e+00 -8.857769329480039e+00 3.59357e-12 1.78346e-12 ----------------------------------------------------------------------------------------------------- 10 Mo 1 1.749393244788979e+00 1.749393244790572e+00 1.59273e-12 1.74016e-12 2 7.827640848344428e+00 7.827640848346251e+00 1.82254e-12 1.12852e-11 3 -7.888653049621039e+00 -7.888653049615600e+00 5.43832e-12 2.33626e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 9.902848166260494e+00 9.902848166258780e+00 1.71418e-12 3.59801e-11 2 -9.141894750374014e+00 -9.141894750375286e+00 1.27187e-12 2.63842e-11 3 2.066674129218840e+00 2.066674129218510e+00 3.29514e-13 3.54738e-12 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -6.369459437678575e+00 -6.369459437680462e+00 1.88649e-12 1.75522e-11 2 8.894187046950339e+00 8.894187046958994e+00 8.65441e-12 9.26192e-11 * 3 3.182928489345734e+00 3.182928489347185e+00 1.45128e-12 1.26836e-11 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -7.309543802034939e+00 -7.309543802037840e+00 2.90168e-12 9.64295e-12 2 -8.177612085493735e+00 -8.177612085491969e+00 1.76570e-12 1.28679e-11 3 -1.586698363117837e+01 -1.586698363117215e+01 6.21903e-12 3.62785e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 3.865338868384567e+00 3.865338868384081e+00 4.86278e-13 5.91838e-12 2 4.900898402129786e+00 4.900898402136242e+00 6.45617e-12 7.50777e-12 3 -3.544047913378454e+00 -3.544047913381439e+00 2.98517e-12 9.33920e-12 ----------------------------------------------------------------------------------------------------- 15 Mo 1 1.569435226232983e+01 1.569435226232858e+01 1.24700e-12 3.06670e-11 2 -5.826619481918237e+00 -5.826619481917624e+00 6.12843e-13 5.40812e-12 3 4.436219882218914e+00 4.436219882224371e+00 5.45697e-12 3.61657e-11 ----------------------------------------------------------------------------------------------------- 16 Mo 1 -7.869269060702844e-01 -7.869269060672328e-01 3.05156e-12 1.65835e-11 2 1.233569452830753e+01 1.233569452830833e+01 8.04690e-13 8.69171e-12 3 5.666209423978152e+00 5.666209423978647e+00 4.94715e-13 6.37801e-12 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -6.910123824451564e+00 -6.910123824449808e+00 1.75593e-12 1.18927e-11 2 -3.924746213604684e+00 -3.924746213610658e+00 5.97389e-12 3.26787e-11 3 -3.533056298963133e+00 -3.533056298961178e+00 1.95488e-12 1.88738e-11 ----------------------------------------------------------------------------------------------------- 18 Mo 1 4.031859673427679e+00 4.031859673426005e+00 1.67422e-12 1.23759e-11 2 8.459988947852626e+00 8.459988947853816e+00 1.19016e-12 4.72475e-11 3 -4.146754507504722e+00 -4.146754507503473e+00 1.24967e-12 4.17710e-12 ----------------------------------------------------------------------------------------------------- 19 Mo 1 4.807757222890695e+00 4.807757222888676e+00 2.01883e-12 2.17373e-11 2 -6.875858093072253e+00 -6.875858093075890e+00 3.63709e-12 2.75202e-11 3 4.221981577440774e+00 4.221981577444818e+00 4.04388e-12 6.40572e-11 ----------------------------------------------------------------------------------------------------- 20 Mo 1 -3.442374744800160e+00 -3.442374744800361e+00 2.00284e-13 2.45737e-11 2 5.852750260008898e+00 5.852750260004917e+00 3.98170e-12 6.56630e-12 3 3.655337431121563e+00 3.655337431128729e+00 7.16627e-12 1.42135e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -1.164046424008073e+01 -1.164046424008254e+01 1.81011e-12 5.36282e-12 2 -5.917901517577693e+00 -5.917901517592290e+00 1.45972e-11 3.09281e-11 3 8.738609805200923e+00 8.738609805203959e+00 3.03579e-12 5.96678e-12 ----------------------------------------------------------------------------------------------------- 22 Mo 1 7.364016977960136e+00 7.364016977954177e+00 5.95968e-12 1.15064e-11 2 1.370436545405169e+01 1.370436545405284e+01 1.14930e-12 3.72840e-11 3 6.655757609422306e+00 6.655757609431758e+00 9.45199e-12 1.45075e-11 ----------------------------------------------------------------------------------------------------- 23 Mo 1 9.536899941357982e-01 9.536899941376936e-01 1.89537e-12 1.82488e-11 2 -1.925485789653621e+00 -1.925485789653723e+00 1.01474e-13 1.50868e-11 3 4.645319050826090e+00 4.645319050822258e+00 3.83160e-12 6.12994e-11 ----------------------------------------------------------------------------------------------------- 24 Mo 1 1.569124067706258e+00 1.569124067703852e+00 2.40585e-12 1.01117e-11 2 3.088938511965698e+00 3.088938511965944e+00 2.46025e-13 7.63833e-12 3 1.846207004098414e+00 1.846207004092851e+00 5.56333e-12 2.88438e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -8.601621619493089e+00 -8.601621619497664e+00 4.57412e-12 5.16778e-11 2 -5.979931359375382e+00 -5.979931359375642e+00 2.60236e-13 7.22356e-12 3 5.884583083862760e+00 5.884583083865296e+00 2.53575e-12 8.99458e-12 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -1.867651278624398e+00 -1.867651278624026e+00 3.71925e-13 2.72988e-11 2 9.591623477034444e+00 9.591623477030124e+00 4.32010e-12 9.97726e-11 * 3 -6.258176125429005e+00 -6.258176125424575e+00 4.42935e-12 6.56213e-11 ----------------------------------------------------------------------------------------------------- 27 Mo 1 5.261693383955675e+00 5.261693383957946e+00 2.27018e-12 7.44471e-12 2 -1.581951872555784e+01 -1.581951872555447e+01 3.36975e-12 8.82316e-12 3 4.977859487554650e+00 4.977859487555198e+00 5.47118e-13 1.93801e-12 ----------------------------------------------------------------------------------------------------- 28 Mo 1 -1.095085023744508e+01 -1.095085023744098e+01 4.09273e-12 3.76339e-11 2 9.159686896965972e+00 9.159686896967193e+00 1.22036e-12 1.00705e-10 * 3 2.253087188058189e+00 2.253087188057263e+00 9.25926e-13 1.70881e-11 ----------------------------------------------------------------------------------------------------- 29 Mo 1 -6.394685045916177e+00 -6.394685045912427e+00 3.75078e-12 4.21068e-11 2 -8.657010849313078e+00 -8.657010849319164e+00 6.08580e-12 2.10001e-11 3 1.224032391323215e+00 1.224032391323536e+00 3.20188e-13 2.03615e-11 ----------------------------------------------------------------------------------------------------- 30 Mo 1 4.183915964464370e+00 4.183915964467158e+00 2.78799e-12 1.99938e-11 2 7.332951677782797e+00 7.332951677783268e+00 4.71623e-13 5.28733e-12 3 1.606067123729232e+00 1.606067123726438e+00 2.79354e-12 2.73770e-11 ----------------------------------------------------------------------------------------------------- 31 Mo 1 6.950734672930386e+00 6.950734672925038e+00 5.34772e-12 1.74563e-09 * 2 -5.632803398637435e+00 -5.632803398644874e+00 7.43849e-12 2.54934e-11 3 5.026258240143020e+00 5.026258240140274e+00 2.74536e-12 2.04707e-11 ----------------------------------------------------------------------------------------------------- 32 Mo 1 3.644321727275011e+00 3.644321727274417e+00 5.93303e-13 1.64011e-11 2 7.301865417918746e+00 7.301865417911769e+00 6.97664e-12 2.69629e-10 * 3 6.597700209003448e+00 6.597700209005724e+00 2.27551e-12 1.03366e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 8, direction = 3: |F_model - F_numer| error = ----------------------- = 5.88825e-12 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 = S | a0 = 4.510322570800781 | (Configuration in file "config-S.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 -2.307386232395354e+01 -2.307386232397625e+01 2.27089e-11 3.80709e-11 2 -2.305056684380232e+01 -2.305056684379885e+01 3.46034e-12 3.55911e-11 3 -2.422965341634461e+01 -2.422965341633773e+01 6.88516e-12 1.31344e-11 ----------------------------------------------------------------------------------------------------- 2 S 1 -9.060600577939509e+00 -9.060600577983037e+00 4.35278e-11 2.96097e-10 2 -6.562857767512754e+01 -6.562857767510884e+01 1.87015e-11 8.07034e-11 3 -6.269971374481937e+01 -6.269971374483313e+01 1.37561e-11 2.76046e-11 ----------------------------------------------------------------------------------------------------- 3 S 1 -6.392918747822219e+01 -6.392918747819230e+01 2.98854e-11 8.26645e-11 2 -7.742343333335474e+01 -7.742343333339531e+01 4.05720e-11 2.30614e-10 3 -5.697921542239121e+01 -5.697921542237606e+01 1.51417e-11 2.88630e-10 ----------------------------------------------------------------------------------------------------- 4 S 1 -9.327819488693724e+01 -9.327819488699693e+01 5.96856e-11 5.06091e-10 2 8.534712155721046e+00 8.534712155714050e+00 6.99529e-12 7.34701e-11 3 -2.694846028659657e+01 -2.694846028660525e+01 8.67573e-12 1.79728e-10 ----------------------------------------------------------------------------------------------------- 5 S 1 4.206332230068056e-01 4.206332230046477e-01 2.15788e-12 1.18235e-10 2 -2.951619144332590e+01 -2.951619144330872e+01 1.71880e-11 1.64384e-11 3 -3.140190842007574e+01 -3.140190842006722e+01 8.51585e-12 3.43299e-11 ----------------------------------------------------------------------------------------------------- 6 S 1 4.284162664311149e+01 4.284162664310611e+01 5.37881e-12 4.11191e-11 2 -9.471913042109323e+00 -9.471913042089421e+00 1.99023e-11 8.73026e-11 3 -3.644019459093258e+01 -3.644019459092792e+01 4.66116e-12 1.03377e-10 ----------------------------------------------------------------------------------------------------- 7 S 1 3.932270235635399e+01 3.932270235641247e+01 5.84777e-11 3.82236e-10 2 -7.189116828907210e+01 -7.189116828910061e+01 2.85070e-11 1.26718e-10 3 -5.328649248849825e+01 -5.328649248851266e+01 1.44027e-11 1.23073e-10 ----------------------------------------------------------------------------------------------------- 8 S 1 2.816161917657175e+02 2.816161917657432e+02 2.56932e-11 1.55870e-09 * 2 -1.042420640917207e+02 -1.042420640917773e+02 5.65592e-11 3.82911e-10 3 -1.861951593047258e+02 -1.861951593047032e+02 2.26237e-11 7.70711e-10 ----------------------------------------------------------------------------------------------------- 9 S 1 -8.767503074647161e+01 -8.767503074644615e+01 2.54516e-11 1.92586e-10 2 7.321012020510315e+00 7.321012020519783e+00 9.46798e-12 9.13287e-11 3 -2.497709247673920e+01 -2.497709247671744e+01 2.17533e-11 3.41959e-10 ----------------------------------------------------------------------------------------------------- 10 S 1 4.737256748286421e+00 4.737256748307819e+00 2.13980e-11 2.71445e-10 2 5.510348685152247e+01 5.510348685151703e+01 5.43565e-12 5.13793e-11 3 -5.416333865554765e+01 -5.416333865553266e+01 1.49996e-11 1.36737e-10 ----------------------------------------------------------------------------------------------------- 11 S 1 -3.442496394930325e+01 -3.442496394930758e+01 4.33431e-12 2.10399e-10 2 2.733026677842735e+01 2.733026677841453e+01 1.28253e-11 1.81206e-10 3 -1.906272608438030e+01 -1.906272608436077e+01 1.95257e-11 8.75886e-11 ----------------------------------------------------------------------------------------------------- 12 S 1 -6.575830266812736e+01 -6.575830266809315e+01 3.42055e-11 1.10788e-10 2 5.967332532356480e+01 5.967332532358743e+01 2.26237e-11 8.02780e-09 * 3 -2.084410613965505e+01 -2.084410613965755e+01 2.50466e-12 8.61462e-11 ----------------------------------------------------------------------------------------------------- 13 S 1 3.418136483504635e+01 3.418136483510758e+01 6.12275e-11 1.03398e-10 2 7.441404176066833e+00 7.441404176007329e+00 5.95044e-11 1.50698e-10 3 -8.077813708984883e+01 -8.077813708978705e+01 6.17746e-11 2.08686e-10 ----------------------------------------------------------------------------------------------------- 14 S 1 9.293501326258716e+01 9.293501326258929e+01 2.13163e-12 6.42899e-11 2 1.584690824459769e+02 1.584690824458704e+02 1.06525e-10 8.45006e-10 3 -1.871558369741810e+02 -1.871558369741579e+02 2.30784e-11 9.02389e-11 ----------------------------------------------------------------------------------------------------- 15 S 1 5.164534376296915e+01 5.164534376291513e+01 5.40155e-11 2.34323e-10 2 -2.032883045582924e+02 -2.032883045583544e+02 6.20730e-11 5.96430e-10 3 8.562899695630325e+01 8.562899695631963e+01 1.63709e-11 6.45556e-10 ----------------------------------------------------------------------------------------------------- 16 S 1 -4.463684324438054e+01 -4.463684324443224e+01 5.16920e-11 1.91591e-10 2 1.204105012536351e+02 1.204105012537699e+02 1.34719e-10 1.70189e-10 3 1.792585390712251e+00 1.792585390688772e+00 2.34788e-11 1.13504e-10 ----------------------------------------------------------------------------------------------------- 17 S 1 -4.895710523234222e+01 -4.895710523232935e+01 1.28608e-11 5.09537e-10 2 -4.026426330244787e+01 -4.026426330246301e+01 1.51488e-11 2.36234e-10 3 2.749999472544915e+01 2.749999472542762e+01 2.15294e-11 1.39714e-10 ----------------------------------------------------------------------------------------------------- 18 S 1 -2.109615946029842e+02 -2.109615946028611e+02 1.23123e-10 2.68670e-09 * 2 1.019844657762677e+02 1.019844657762574e+02 1.03171e-11 1.88561e-09 * 3 2.454674993837068e+02 2.454674993837713e+02 6.44604e-11 1.06104e-09 * ----------------------------------------------------------------------------------------------------- 19 S 1 -4.945796117206984e+00 -4.945796117236867e+00 2.98828e-11 9.64597e-11 2 -2.274468588591750e+01 -2.274468588589556e+01 2.19380e-11 2.66798e-10 3 2.624164749871662e+01 2.624164749871739e+01 7.78044e-13 2.19885e-10 ----------------------------------------------------------------------------------------------------- 20 S 1 -2.986229494711563e+01 -2.986229494707863e+01 3.69980e-11 1.42911e-10 2 -2.579690723922123e+01 -2.579690723916836e+01 5.28644e-11 1.17602e-10 3 4.018003333245074e+01 4.018003333243910e+01 1.16387e-11 9.19087e-11 ----------------------------------------------------------------------------------------------------- 21 S 1 6.495227731984282e+01 6.495227731978700e+01 5.58202e-11 2.59320e-10 2 -7.255431389287443e+01 -7.255431389286201e+01 1.24203e-11 3.22487e-10 3 6.966632130675484e+01 6.966632130672312e+01 3.17186e-11 5.80513e-11 ----------------------------------------------------------------------------------------------------- 22 S 1 4.156643622912485e+01 4.156643622910514e+01 1.97105e-11 1.21169e-10 2 3.918930442128904e+01 3.918930442131323e+01 2.41940e-11 1.22945e-10 3 5.682607820340006e+01 5.682607820348519e+01 8.51301e-11 1.19556e-10 ----------------------------------------------------------------------------------------------------- 23 S 1 8.393301091399827e+00 8.393301091390985e+00 8.84270e-12 1.97122e-10 2 -1.886448016761469e+01 -1.886448016759321e+01 2.14762e-11 2.02917e-10 3 2.525151563088039e+01 2.525151563087439e+01 5.99698e-12 2.47681e-10 ----------------------------------------------------------------------------------------------------- 24 S 1 1.442223884710209e+01 1.442223884706681e+01 3.52802e-11 2.35493e-10 2 -7.007301238764096e+01 -7.007301238769941e+01 5.84492e-11 3.34595e-10 3 5.787883276268031e+01 5.787883276279221e+01 1.11896e-10 1.95939e-10 ----------------------------------------------------------------------------------------------------- 25 S 1 -1.075017520710939e+02 -1.075017520710625e+02 3.13776e-11 1.03569e-10 2 -2.279748794998634e+01 -2.279748794999877e+01 1.24345e-11 1.70441e-10 3 -3.112818759717559e+01 -3.112818759712923e+01 4.63558e-11 1.28765e-10 ----------------------------------------------------------------------------------------------------- 26 S 1 1.759552479438002e+01 1.759552479433405e+01 4.59721e-11 2.58328e-10 2 1.178607059243067e+02 1.178607059243354e+02 2.87059e-11 1.12692e-11 3 -3.357368345169210e+01 -3.357368345166459e+01 2.75122e-11 1.99442e-10 ----------------------------------------------------------------------------------------------------- 27 S 1 -8.548051458085160e+00 -8.548051458108475e+00 2.33147e-11 2.15119e-09 * 2 -1.521768407386610e+01 -1.521768407384422e+01 2.18794e-11 1.27027e-09 * 3 1.214245803916023e+02 1.214245803916232e+02 2.09184e-11 2.07748e-10 ----------------------------------------------------------------------------------------------------- 28 S 1 -2.704798990136347e+01 -2.704798990142800e+01 6.45350e-11 1.52049e-10 2 3.467123032766617e+01 3.467123032765618e+01 9.99734e-12 7.98863e-11 3 3.669146204706934e+01 3.669146204713508e+01 6.57465e-11 5.48646e-10 ----------------------------------------------------------------------------------------------------- 29 S 1 -4.275866461363399e+02 -4.275866461359208e+02 4.19107e-10 1.08016e-08 * 2 -1.130202955174406e+02 -1.130202955174341e+02 6.42331e-12 8.07574e-10 3 -4.572414681922607e+02 -4.572414681923414e+02 8.06608e-11 5.63659e-10 ----------------------------------------------------------------------------------------------------- 30 S 1 1.074225941736180e+02 1.074225941736109e+02 7.10543e-12 4.26752e-11 2 1.640814950693985e+02 1.640814950694574e+02 5.88898e-11 2.96353e-10 3 1.287201072039054e+01 1.287201072041724e+01 2.67004e-11 1.49843e-10 ----------------------------------------------------------------------------------------------------- 31 S 1 4.745630398196811e+02 4.745630398196211e+02 6.00835e-11 6.78932e-09 * 2 2.489324488337300e+01 2.489324488340856e+01 3.55556e-11 4.25441e-10 3 5.307089950421290e+02 5.307089950417476e+02 3.81419e-10 1.42086e-09 * ----------------------------------------------------------------------------------------------------- 32 S 1 1.063267146963914e+01 1.063267146966383e+01 2.46825e-11 1.88274e-10 2 5.888111228608874e+01 5.888111228610890e+01 2.01652e-11 1.26221e-10 3 4.897482094361892e+01 4.897482094362479e+01 5.87619e-12 9.82965e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 1.30977e-11 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 = Mo S | a0 = 3.922038481994012 | (Configuration in file "config-MoS.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 -7.653090660341452e-01 -7.653090660333283e-01 8.16902e-13 3.74600e-12 2 1.244282418711568e+00 1.244282418711554e+00 1.48770e-14 9.54525e-12 3 8.620730336074537e-01 8.620730336087276e-01 1.27387e-12 4.57534e-12 ----------------------------------------------------------------------------------------------------- 2 S 1 1.555319796557516e+00 1.555319796556984e+00 5.32241e-13 7.10032e-12 2 1.542094485253444e-01 1.542094485209508e-01 4.39354e-12 1.65109e-11 3 1.508913368036442e+00 1.508913368037454e+00 1.01208e-12 3.60079e-11 ----------------------------------------------------------------------------------------------------- 3 S 1 4.910235803605945e-01 4.910235803606430e-01 4.85723e-14 8.51041e-13 2 1.718299218349549e+00 1.718299218350149e+00 6.00187e-13 1.28695e-11 3 -9.563188832187530e-01 -9.563188832185444e-01 2.08611e-13 9.88210e-13 ----------------------------------------------------------------------------------------------------- 4 Mo 1 5.558133709681448e+00 5.558133709681606e+00 1.58096e-13 1.17373e-11 2 -2.004553585443407e+00 -2.004553585447780e+00 4.37295e-12 4.82370e-12 3 -2.729496899926672e+00 -2.729496899928809e+00 2.13607e-12 7.88045e-11 ----------------------------------------------------------------------------------------------------- 5 S 1 2.211912598850397e-01 2.211912598849687e-01 7.10265e-14 4.37170e-12 2 8.671831446492062e-01 8.671831446504367e-01 1.23046e-12 2.26775e-11 3 1.328903780234631e+00 1.328903780237439e+00 2.80775e-12 4.79794e-12 ----------------------------------------------------------------------------------------------------- 6 S 1 -1.010224256720166e+00 -1.010224256719288e+00 8.78631e-13 2.31837e-12 2 1.741192952815134e+00 1.741192952814368e+00 7.66498e-13 8.03491e-12 3 3.015968122411846e+00 3.015968122407922e+00 3.92486e-12 7.60485e-11 ----------------------------------------------------------------------------------------------------- 7 S 1 -4.926447407661066e-01 -4.926447407652654e-01 8.41216e-13 4.04304e-12 2 2.893475652505329e+00 2.893475652505002e+00 3.27294e-13 1.83809e-11 3 8.136514143236656e-01 8.136514143227751e-01 8.90510e-13 2.08299e-11 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -4.610381675543624e+00 -4.610381675550735e+00 7.11076e-12 1.02096e-11 2 -8.098490597744798e+00 -8.098490597742886e+00 1.91136e-12 8.61888e-12 3 -1.792068553583465e+00 -1.792068553580521e+00 2.94431e-12 3.76454e-11 ----------------------------------------------------------------------------------------------------- 9 S 1 -1.078149997678841e+00 -1.078149997679176e+00 3.34177e-13 2.12721e-11 2 -2.191544235512613e+00 -2.191544235510631e+00 1.98153e-12 7.02061e-12 3 -2.574853546227620e+00 -2.574853546228589e+00 9.69003e-13 4.25482e-12 ----------------------------------------------------------------------------------------------------- 10 Mo 1 -2.557037981445278e+00 -2.557037981446751e+00 1.47304e-12 4.11275e-11 2 -2.593625161427766e+00 -2.593625161429980e+00 2.21423e-12 5.67337e-11 3 2.373226154120267e+00 2.373226154121207e+00 9.40137e-13 7.06724e-12 ----------------------------------------------------------------------------------------------------- 11 S 1 2.506749999253088e+00 2.506749999249627e+00 3.46079e-12 1.85509e-11 2 9.676381563480019e-01 9.676381563447541e-01 3.24774e-12 8.08364e-12 3 -2.355512240962713e+00 -2.355512240962346e+00 3.67706e-13 4.70592e-11 ----------------------------------------------------------------------------------------------------- 12 S 1 -3.960682325192860e-02 -3.960682325572022e-02 3.79162e-12 8.43231e-12 2 5.094306686142052e+00 5.094306686136630e+00 5.42233e-12 1.57323e-11 3 2.823968994267473e+00 2.823968994282634e+00 1.51608e-11 6.80136e-11 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -1.259654063858669e+00 -1.259654063857445e+00 1.22413e-12 1.87659e-11 2 1.982654204384612e+00 1.982654204384943e+00 3.31069e-13 1.32412e-10 3 -1.148694830507087e+00 -1.148694830507773e+00 6.85230e-13 6.75970e-12 ----------------------------------------------------------------------------------------------------- 14 S 1 -2.516711690768730e+00 -2.516711690779040e+00 1.03095e-11 7.16831e-11 2 -3.260098338263082e+00 -3.260098338262578e+00 5.04485e-13 7.17235e-11 3 2.644205204498514e+00 2.644205204496849e+00 1.66445e-12 2.41198e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 2.854686090422310e+00 2.854686090425296e+00 2.98606e-12 3.80291e-11 2 1.735303649257112e+00 1.735303649255293e+00 1.81877e-12 1.32963e-11 3 -3.960764303479165e+00 -3.960764303478531e+00 6.33271e-13 1.44134e-11 ----------------------------------------------------------------------------------------------------- 16 Mo 1 1.696594145469880e+00 1.696594145455426e+00 1.44544e-11 7.50449e-11 2 2.378853334121673e+00 2.378853334121084e+00 5.89306e-13 4.44134e-12 3 -2.340798448383931e+00 -2.340798448388349e+00 4.41780e-12 3.36962e-11 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -3.880882541763710e+00 -3.880882541757247e+00 6.46327e-12 1.97460e-11 2 2.650225315062022e+00 2.650225315064746e+00 2.72360e-12 2.39178e-11 3 -5.376204640484589e-01 -5.376204640455500e-01 2.90890e-12 1.05153e-11 ----------------------------------------------------------------------------------------------------- 18 S 1 2.807771166004117e-01 2.807771166016456e-01 1.23390e-12 7.05075e-12 2 -1.404409573571404e+00 -1.404409573557357e+00 1.40470e-11 5.32003e-11 3 -4.214994164449450e+00 -4.214994164450260e+00 8.10019e-13 1.14131e-11 ----------------------------------------------------------------------------------------------------- 19 S 1 3.063771041326401e+00 3.063771041316272e+00 1.01292e-11 1.42335e-11 2 -1.701560031131053e+00 -1.701560031130188e+00 8.64864e-13 1.34137e-10 3 3.307095854953654e+00 3.307095854954878e+00 1.22480e-12 3.28049e-12 ----------------------------------------------------------------------------------------------------- 20 S 1 -9.445506583605029e-01 -9.445506583607998e-01 2.96874e-13 6.09272e-11 2 1.100077041289708e+00 1.100077041294138e+00 4.43046e-12 7.02205e-11 3 -1.055925404119920e+00 -1.055925404122282e+00 2.36189e-12 2.20677e-11 ----------------------------------------------------------------------------------------------------- 21 S 1 1.502166181083698e+00 1.502166181084096e+00 3.98348e-13 2.92442e-11 2 9.644093140131288e-01 9.644093140080245e-01 5.10425e-12 2.58897e-11 3 -5.664411011353824e-01 -5.664411011401931e-01 4.81071e-12 3.38390e-11 ----------------------------------------------------------------------------------------------------- 22 Mo 1 -1.527923733689455e+00 -1.527923733690485e+00 1.03006e-12 3.67928e-12 2 -2.876679828561588e+00 -2.876679828560013e+00 1.57474e-12 1.94675e-11 3 5.924597710736846e-01 5.924597710552501e-01 1.84346e-11 1.18953e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.559163682358367e+00 -1.559163682351110e+00 7.25686e-12 9.04470e-11 2 1.698408318018314e+00 1.698408318028695e+00 1.03810e-11 1.00491e-11 3 -1.231835229338943e-01 -1.231835229304740e-01 3.42036e-12 6.77564e-11 ----------------------------------------------------------------------------------------------------- 24 S 1 3.014804631432533e+00 3.014804631435434e+00 2.90079e-12 4.98446e-12 2 3.144216981151426e+00 3.144216981153496e+00 2.07034e-12 2.78408e-11 3 -1.241409397334432e+00 -1.241409397332231e+00 2.20068e-12 4.06220e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 1.287950723017929e+00 1.287950723019473e+00 1.54432e-12 5.53957e-12 2 -4.230471780109964e+00 -4.230471780112619e+00 2.65565e-12 1.42144e-11 3 -2.679959601161568e+00 -2.679959601167083e+00 5.51426e-12 2.49814e-11 ----------------------------------------------------------------------------------------------------- 26 Mo 1 1.542865952072404e+00 1.542865952066062e+00 6.34115e-12 1.50331e-11 2 8.366433528979433e-01 8.366433529028534e-01 4.91007e-12 1.31650e-11 3 -1.573345351726650e+00 -1.573345351726462e+00 1.88738e-13 5.43321e-12 ----------------------------------------------------------------------------------------------------- 27 Mo 1 4.075367299489098e+00 4.075367299508707e+00 1.96083e-11 5.07701e-11 2 -5.279220667700389e-01 -5.279220667687387e-01 1.30029e-12 1.84676e+00 * 3 3.187323313435777e+00 3.187323313438361e+00 2.58416e-12 6.34883e-11 ----------------------------------------------------------------------------------------------------- 28 Mo 1 -1.100085377203354e+00 -1.100085377205277e+00 1.92268e-12 2.91696e-11 2 2.448891479947443e+00 2.448891479947328e+00 1.14575e-13 9.71920e-11 3 2.750703415881717e+00 2.750703415882957e+00 1.24034e-12 4.50182e-11 ----------------------------------------------------------------------------------------------------- 29 Mo 1 -2.283805209485480e+00 -2.283805209490310e+00 4.83036e-12 1.10880e-11 2 -1.535964498468849e+00 -1.535964498472020e+00 3.17146e-12 1.58550e-10 * 3 5.441617079647850e+00 5.441617079649905e+00 2.05524e-12 1.64881e-10 * ----------------------------------------------------------------------------------------------------- 30 Mo 1 5.513402688813985e+00 5.513402688800928e+00 1.30571e-11 3.77947e-11 2 1.281066693475121e+00 1.281066693475366e+00 2.44693e-13 1.52600e-11 3 -5.179483770301926e+00 -5.179483770301935e+00 8.88178e-15 8.59934e-12 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -3.303552642911249e+00 -3.303552642906974e+00 4.27436e-12 1.43370e-11 2 -2.331908542272684e+00 -2.331908542278008e+00 5.32463e-12 1.18576e-11 3 9.334097614177874e-01 9.334097614169889e-01 7.98472e-13 1.99984e-11 ----------------------------------------------------------------------------------------------------- 32 S 1 -6.235120073626729e+00 -6.235120073621430e+00 5.29887e-12 1.46816e-11 2 -2.144109122387439e+00 -2.144109122397125e+00 9.68603e-12 4.70886e-11 3 3.447351215590327e+00 3.447351215595804e+00 5.47695e-12 5.11688e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 9.57315e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.57315e-11 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: A Comment: The letter grade A was assigned because the normalized error in the computation was 9.57315e-11 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.