!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 Supported species : Ag Al Au Cu Ni Pd Pt 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 = Ag | a0 = 4.06355381012 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 2.697525754655309e-01 2.697525754666835e-01 1.15263e-12 5.60063e-12 2 -1.066402897709703e-01 -1.066402897685306e-01 2.43970e-12 8.01300e-11 3 -1.725729771818330e-01 -1.725729771832281e-01 1.39508e-12 4.42991e-11 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -1.841407488376154e+00 -1.841407488381178e+00 5.02465e-12 5.36682e-13 2 1.636523512656939e+00 1.636523512663288e+00 6.34959e-12 2.46341e-11 3 -3.333824192880696e-02 -3.333824193855914e-02 9.75218e-12 6.70767e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 -1.358467844835987e-01 -1.358467844986614e-01 1.50627e-11 4.58734e-11 2 4.433285498315828e-01 4.433285498261790e-01 5.40373e-12 5.23233e-11 3 4.430625835407762e-01 4.430625835468418e-01 6.06565e-12 3.95656e-11 ----------------------------------------------------------------------------------------------------- 4 Ag 1 4.952592585675955e-01 4.952592585686564e-01 1.06093e-12 1.08768e-09 * 2 1.089483090206143e-01 1.089483090306693e-01 1.00549e-11 8.79638e-11 3 4.101324411056075e-01 4.101324410990663e-01 6.54116e-12 5.12931e-11 ----------------------------------------------------------------------------------------------------- 5 Ag 1 8.436244598876504e-01 8.436244599180931e-01 3.04426e-11 4.94484e-11 2 -2.508864578634166e+00 -2.508864578637247e+00 3.08109e-12 1.12341e-10 3 1.339230219749120e-01 1.339230219629934e-01 1.19186e-11 9.12015e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 6.537334351168688e-01 6.537334351144898e-01 2.37899e-12 1.89498e-11 2 9.995920251616559e-01 9.995920251677243e-01 6.06837e-12 9.72519e-11 3 2.435761891051509e-01 2.435761891076924e-01 2.54155e-12 2.17913e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.192404323141634e-01 5.192404322920924e-01 2.20710e-11 3.63564e-11 2 -1.506000848741567e+00 -1.506000848748120e+00 6.55342e-12 2.00003e-10 3 -2.560702372806627e+00 -2.560702372789512e+00 1.71156e-11 1.04845e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 8.092901634284040e-02 8.092901635128921e-02 8.44881e-12 4.55494e-11 2 -9.463829541087887e-01 -9.463829540960783e-01 1.27104e-11 1.07932e-10 3 -5.716319030138582e-01 -5.716319029956929e-01 1.81654e-11 6.32063e-11 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -4.066677933986294e-01 -4.066677934038431e-01 5.21372e-12 1.15708e-11 2 -8.157680940966870e-02 -8.157680940655136e-02 3.11734e-12 9.43527e-12 3 -6.592914207739187e-01 -6.592914207707556e-01 3.16303e-12 5.54039e-11 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -2.112632112352297e+00 -2.112632112359165e+00 6.86784e-12 7.01990e-11 2 8.673754181014094e-01 8.673754181083780e-01 6.96865e-12 3.01473e-11 3 -2.338146216481336e+00 -2.338146216477929e+00 3.40750e-12 3.45982e-10 * ----------------------------------------------------------------------------------------------------- 11 Ag 1 3.161003449020141e-01 3.161003449075523e-01 5.53829e-12 3.88332e-11 2 -1.392996781953208e+00 -1.392996781933952e+00 1.92557e-11 1.76587e-10 3 7.485631781256228e-01 7.485631781392449e-01 1.36221e-11 7.12068e-11 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.063558713972944e-01 -1.063558714105250e-01 1.32306e-11 8.23084e-11 2 7.532234942719529e-01 7.532234942858530e-01 1.39001e-11 4.64774e-11 3 -2.290342945307891e-01 -2.290342945274284e-01 3.36070e-12 2.05931e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -2.122037236263237e+00 -2.122037236313408e+00 5.01710e-11 1.60300e-10 2 -2.221496287221729e+00 -2.221496287228368e+00 6.63913e-12 2.14642e-11 3 -3.098589113035301e+00 -3.098589112949337e+00 8.59632e-11 6.69301e-10 * ----------------------------------------------------------------------------------------------------- 14 Ag 1 8.267269304421292e-01 8.267269304479493e-01 5.82012e-12 1.29780e-11 2 1.195232954029568e+00 1.195232954027351e+00 2.21734e-12 6.12148e-11 3 -1.320667853714489e-01 -1.320667853700677e-01 1.38123e-12 1.07453e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.598275777249903e+00 2.598275777250984e+00 1.08047e-12 2.10343e-11 2 -1.564488551660043e+00 -1.564488551641109e+00 1.89344e-11 8.50280e-11 3 1.667373176980622e+00 1.667373176978713e+00 1.90892e-12 4.07352e-10 * ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.774214746763004e+00 1.774214746777337e+00 1.43339e-11 3.85025e-11 2 1.708402565778177e+00 1.708402565770655e+00 7.52176e-12 6.46390e-11 3 2.630187359814792e+00 2.630187359826484e+00 1.16924e-11 1.48059e-11 ----------------------------------------------------------------------------------------------------- 17 Ag 1 5.060722876881844e-01 5.060722876932479e-01 5.06351e-12 4.82625e-12 2 4.875293593681925e-01 4.875293593658625e-01 2.32997e-12 7.45030e-11 3 -9.832299365558237e-03 -9.832299365988404e-03 4.30166e-13 2.09020e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -4.917847042034582e-01 -4.917847042094807e-01 6.02252e-12 8.51547e-12 2 -1.377399358804942e-02 -1.377399359445295e-02 6.40353e-12 3.99369e-11 3 -2.197248713541106e-03 -2.197248709128977e-03 4.41213e-12 9.86196e-11 ----------------------------------------------------------------------------------------------------- 19 Ag 1 8.120899071436990e-01 8.120899071452520e-01 1.55298e-12 3.41028e-11 2 -4.314712890583948e-01 -4.314712890608468e-01 2.45198e-12 6.83984e-11 3 -3.833569389559685e-01 -3.833569389531766e-01 2.79188e-12 3.72346e-11 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -3.282783893807488e-01 -3.282783893783099e-01 2.43894e-12 1.51521e-11 2 7.823784749129608e-01 7.823784749169366e-01 3.97582e-12 3.37632e-11 3 -4.712189588502074e-01 -4.712189588443431e-01 5.86425e-12 4.88604e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -2.185663954470742e+00 -2.185663954475243e+00 4.50040e-12 7.59530e-11 2 -1.874770367109723e-01 -1.874770367116555e-01 6.83176e-13 5.91117e-11 3 6.906580208767064e-02 6.906580208704192e-02 6.28719e-13 7.07166e-11 ----------------------------------------------------------------------------------------------------- 22 Ag 1 2.677805950347379e-01 2.677805950373889e-01 2.65099e-12 5.75490e-11 2 2.286994883050266e+00 2.286994883047063e+00 3.20322e-12 2.75056e-11 3 1.202917319919268e+00 1.202917319948017e+00 2.87494e-11 3.96667e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 1.041071907750936e+00 1.041071907747299e+00 3.63620e-12 5.46649e-11 2 -3.061423516064003e-01 -3.061423516104774e-01 4.07707e-12 3.28907e-11 3 1.018430456367983e+00 1.018430456371506e+00 3.52363e-12 1.00839e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 -4.913793347393697e-01 -4.913793347403473e-01 9.77607e-13 2.58513e-10 * 2 4.450298904697227e-01 4.450298904731113e-01 3.38851e-12 1.66124e-11 3 -2.451056304855469e-01 -2.451056304927113e-01 7.16438e-12 4.97879e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.009423190356017e-01 -1.009423190300498e-01 5.55191e-12 4.60530e-11 2 -5.166805645490441e-01 -5.166805645414452e-01 7.59892e-12 4.95328e-10 * 3 1.055243772828776e+00 1.055243772847729e+00 1.89533e-11 5.84166e-10 * ----------------------------------------------------------------------------------------------------- 26 Ag 1 7.016053294078567e-01 7.016053294082016e-01 3.44946e-13 8.28315e-12 2 7.662868214186060e-01 7.662868214428896e-01 2.42836e-11 5.30909e-11 3 -2.282127834727974e+00 -2.282127834730153e+00 2.17915e-12 8.48699e-12 ----------------------------------------------------------------------------------------------------- 27 Ag 1 6.637678120372737e+00 6.637678120378087e+00 5.35039e-12 1.24283e-11 2 -9.759971368562086e+00 -9.759971368579858e+00 1.77725e-11 3.71490e-11 3 1.906710019748754e+00 1.906710019756609e+00 7.85527e-12 5.63909e-11 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -8.848332337314178e+00 -8.848332337307717e+00 6.46061e-12 4.13998e-11 2 7.617429718223387e+00 7.617429718217402e+00 5.98543e-12 2.75504e-11 3 -2.171160780614707e-01 -2.171160780643287e-01 2.85807e-12 3.37185e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -1.114275823716288e+00 -1.114275823725417e+00 9.12848e-12 8.95084e-12 2 4.509807680489777e-01 4.509807680527824e-01 3.80468e-12 9.72493e-11 3 6.220220333240956e-01 6.220220333362432e-01 1.21476e-11 3.27970e-11 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -2.251703437410333e-01 -2.251703437435942e-01 2.56092e-12 4.35915e-11 2 3.090987550733832e-01 3.090987550693818e-01 4.00135e-12 3.53140e-11 3 7.513607979260972e-01 7.513607979365671e-01 1.04698e-11 3.08641e-11 ----------------------------------------------------------------------------------------------------- 31 Ag 1 6.687630062766515e-01 6.687630062824588e-01 5.80724e-12 1.80793e-11 2 4.689852705043773e-02 4.689852704742291e-02 3.01482e-12 5.87425e-11 3 5.493720737784403e-01 5.493720737844334e-01 5.99309e-12 6.66345e-12 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.497856362146126e+00 1.497856362140628e+00 5.49760e-12 3.76931e-10 * 2 6.387096791072527e-01 6.387096791120132e-01 4.76041e-12 1.40262e-11 3 -4.561191234438160e-02 -4.561191234420689e-02 1.74714e-13 6.53662e-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 dicontinuities. Maximum error obtained for particle = 18, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.00802e-09 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 = Al | a0 = 3.99460792542 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.311831541172962e-01 3.311831541213596e-01 4.06342e-12 1.48661e-11 2 4.068205744814412e-01 4.068205744801847e-01 1.25649e-12 9.39565e-12 3 3.922243869671863e-01 3.922243869649093e-01 2.27701e-12 1.16946e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.190250316485161e-01 -2.190250316480845e-01 4.31599e-13 1.73889e-11 2 8.562197108280634e-01 8.562197108296373e-01 1.57396e-12 1.97734e-11 3 -3.580464817577841e-01 -3.580464817572861e-01 4.98046e-13 6.10245e-12 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.265206034906450e-02 2.265206034618692e-02 2.87758e-12 4.07364e-11 2 -5.144580615953204e-01 -5.144580616017688e-01 6.44840e-12 3.42880e-11 3 6.039923488251883e-01 6.039923488248655e-01 3.22742e-13 4.81641e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 -6.214650666382057e-02 -6.214650666087931e-02 2.94127e-12 5.17940e-11 2 1.769669384676460e-01 1.769669384554766e-01 1.21693e-11 3.27184e-10 * 3 -2.088052507748586e-01 -2.088052507730488e-01 1.80983e-12 3.16127e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.414995061965036e-01 3.414995062030121e-01 6.50846e-12 1.06107e-10 2 -1.414342912119702e-01 -1.414342912139792e-01 2.00898e-12 2.91210e-11 3 -1.684184010766667e-01 -1.684184010798047e-01 3.13807e-12 5.73029e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 3.341982863936359e-01 3.341982864039640e-01 1.03281e-11 9.08051e-12 2 -7.577209499362140e-01 -7.577209499386482e-01 2.43428e-12 6.52367e-11 3 -1.681353370719692e-02 -1.681353369637388e-02 1.08230e-11 9.86169e-10 * ----------------------------------------------------------------------------------------------------- 7 Al 1 1.120754447264442e+00 1.120754447266075e+00 1.63247e-12 2.61275e-10 * 2 -1.149219401175885e+00 -1.149219401177415e+00 1.52989e-12 6.30436e-11 3 -5.364028302941193e-01 -5.364028302856876e-01 8.43170e-12 1.08257e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -9.434883584492065e-01 -9.434883584525693e-01 3.36275e-12 1.46540e-10 2 1.670579719514506e+00 1.670579719513209e+00 1.29718e-12 4.84672e-11 3 -2.038464436447312e+00 -2.038464436442489e+00 4.82370e-12 1.97025e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 5.043268022079840e-01 5.043268022067825e-01 1.20148e-12 6.80708e-11 2 2.086177525092870e-02 2.086177525262899e-02 1.70028e-12 3.03508e-11 3 5.194904332562447e-01 5.194904332591848e-01 2.94009e-12 2.31254e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 8.106565658284232e-02 8.106565658360206e-02 7.59739e-13 7.17301e-11 2 -5.389042034977959e-01 -5.389042035042420e-01 6.44607e-12 1.21337e-11 3 4.670780825456618e-01 4.670780825415644e-01 4.09739e-12 5.55134e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 9.085745571549062e-01 9.085745571456078e-01 9.29845e-12 5.09448e-11 2 -7.799047296526924e-01 -7.799047296534115e-01 7.19091e-13 1.70810e-11 3 -6.702264196645595e-01 -6.702264196579387e-01 6.62082e-12 2.64367e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 -6.859655619033256e-01 -6.859655619070787e-01 3.75311e-12 1.74954e-11 2 2.501384654837274e-01 2.501384654836999e-01 2.75335e-14 3.36725e-11 3 -5.367503377927054e-01 -5.367503377933541e-01 6.48703e-13 3.77164e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.119793111513531e+00 -1.119793111516887e+00 3.35620e-12 9.20017e-11 2 2.054983663645448e-01 2.054983663621492e-01 2.39564e-12 1.89482e-12 3 1.119197315075929e-01 1.119197315027977e-01 4.79522e-12 4.33177e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.617132496646457e-02 -4.617132496158736e-02 4.87721e-12 2.32754e-11 2 -1.160670565741178e-01 -1.160670565737369e-01 3.80876e-13 1.53298e-11 3 1.332409149316888e-01 1.332409149313396e-01 3.49221e-13 3.13487e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 -3.554844849275576e-02 -3.554844848538195e-02 7.37382e-12 2.91898e-11 2 8.724696235981878e-02 8.724696235960204e-02 2.16743e-13 5.82657e-11 3 4.124232488270866e-01 4.124232488366389e-01 9.55225e-12 1.40271e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 -2.084175373706512e-01 -2.084175373803694e-01 9.71828e-12 5.76278e-11 2 -2.044230670205165e-01 -2.044230670168576e-01 3.65891e-12 1.04734e-11 3 3.136785630127023e-01 3.136785630131120e-01 4.09672e-13 9.40137e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 3.500843404614182e-01 3.500843404568663e-01 4.55186e-12 1.73665e-11 2 1.566940148869783e-01 1.566940149048783e-01 1.79000e-11 4.08125e-11 3 1.345281235983561e-01 1.345281235946571e-01 3.69901e-12 2.34290e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -3.686202965769652e+00 -3.686202965763588e+00 6.06404e-12 1.36322e-11 2 2.221127376478939e+00 2.221127376473729e+00 5.21050e-12 6.98130e-11 3 -5.233017441247784e-01 -5.233017440893560e-01 3.54223e-11 1.44511e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 -6.784322182385791e-01 -6.784322182448352e-01 6.25611e-12 2.61680e-11 2 -3.562863260291741e-01 -3.562863260243986e-01 4.77551e-12 3.83161e-11 3 2.397127477387111e-01 2.397127477317499e-01 6.96124e-12 1.27079e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.567789923394965e-01 1.567789923512667e-01 1.17702e-11 5.39457e-11 2 -6.475320191693159e-01 -6.475320191781684e-01 8.85247e-12 7.95577e-11 3 1.512009581761162e-01 1.512009581841413e-01 8.02514e-12 7.06506e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 5.849133806084592e-01 5.849133806078853e-01 5.73874e-13 4.79383e-12 2 -4.513614457421593e+00 -4.513614457417988e+00 3.60512e-12 3.54019e-11 3 -1.338623803863069e+00 -1.338623803854655e+00 8.41416e-12 1.08141e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.650205154084168e+00 2.650205154067159e+00 1.70095e-11 1.09945e-10 2 6.368777401660060e-01 6.368777401736042e-01 7.59826e-12 2.73593e-10 * 3 -7.478261260730666e-01 -7.478261260740926e-01 1.02596e-12 8.33000e-13 ----------------------------------------------------------------------------------------------------- 23 Al 1 7.603111779511892e-01 7.603111779523787e-01 1.18949e-12 1.79109e-11 2 -1.043555406081992e+00 -1.043555406088276e+00 6.28431e-12 2.50469e-10 * 3 7.608159209463855e-01 7.608159209481806e-01 1.79512e-12 2.44212e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 -3.212647451507044e-01 -3.212647451514737e-01 7.69329e-13 4.65305e-11 2 2.195580495868790e+00 2.195580495871031e+00 2.24132e-12 1.61666e-11 3 3.339619117692220e+00 3.339619117681794e+00 1.04254e-11 1.80505e-11 ----------------------------------------------------------------------------------------------------- 25 Al 1 -4.427181870042264e-01 -4.427181870003911e-01 3.83532e-12 3.16428e-11 2 2.726261331775392e-01 2.726261331681452e-01 9.39404e-12 3.17549e-11 3 -8.470936581382412e-01 -8.470936581350521e-01 3.18912e-12 8.09468e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 3.719079606981549e-01 3.719079606784953e-01 1.96596e-11 1.36294e-10 2 3.834835724446263e-01 3.834835724125843e-01 3.20420e-11 2.67150e-10 * 3 3.425935302466911e-01 3.425935302496368e-01 2.94564e-12 2.38035e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 4.630219041070405e-01 4.630219041089324e-01 1.89193e-12 4.86733e-12 2 -2.507537311111928e-01 -2.507537311041687e-01 7.02416e-12 2.00450e-11 3 2.674836430387592e-01 2.674836430243661e-01 1.43932e-11 4.93819e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 2.070252450693490e-01 2.070252450676939e-01 1.65509e-12 7.91400e-11 2 -7.180184544066480e-02 -7.180184544489966e-02 4.23486e-12 1.98437e-11 3 -6.574865904066222e-02 -6.574865904166602e-02 1.00379e-12 2.82298e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.479891500709773e+00 -1.479891500717535e+00 7.76179e-12 7.01610e-11 2 5.839385060487889e-01 5.839385060575417e-01 8.75278e-12 1.42635e-11 3 -4.279607736500509e-01 -4.279607736599843e-01 9.93339e-12 5.84771e-12 ----------------------------------------------------------------------------------------------------- 30 Al 1 8.245292212585773e-01 8.245292212614325e-01 2.85516e-12 1.08130e-11 2 6.785194342881258e-01 6.785194342884373e-01 3.11529e-13 8.21809e-12 3 -4.025867190177263e-01 -4.025867190139207e-01 3.80557e-12 1.33036e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 -5.584164248535193e-02 -5.584164249130183e-02 5.94990e-12 2.29555e-11 2 1.004982338669657e-01 1.004982338733012e-01 6.33547e-12 4.22040e-11 3 7.824220204412301e-02 7.824220204929769e-02 5.17468e-12 1.43039e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 -2.812470647796926e-02 -2.812470648795691e-02 9.98765e-12 3.91794e-11 2 1.819975259410094e-01 1.819975259360005e-01 5.00888e-12 9.20988e-12 3 6.188252220680851e-01 6.188252220745811e-01 6.49603e-12 4.02134e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.55120e-10 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 = Au | a0 = 4.05616474152 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.540090812668822e+00 1.540090812669777e+00 9.54792e-13 4.32645e-11 2 1.068851098486506e+00 1.068851098483898e+00 2.60747e-12 4.88030e-11 3 1.502579995256251e+00 1.502579995262886e+00 6.63514e-12 5.60962e-11 ----------------------------------------------------------------------------------------------------- 2 Au 1 -1.822730012448741e+00 -1.822730012428244e+00 2.04972e-11 2.44578e-11 2 -4.514994977042853e-01 -4.514994977169668e-01 1.26815e-11 5.06389e-11 3 -2.397860341061594e+00 -2.397860341059737e+00 1.85718e-12 4.94865e-10 * ----------------------------------------------------------------------------------------------------- 3 Au 1 -7.848758728156776e-01 -7.848758728163334e-01 6.55809e-13 2.47422e-11 2 -9.133586452554546e-02 -9.133586452158697e-02 3.95849e-12 1.55398e-11 3 2.026664111934835e-01 2.026664111581142e-01 3.53693e-11 3.94050e-11 ----------------------------------------------------------------------------------------------------- 4 Au 1 -1.706851495782449e+00 -1.706851495751641e+00 3.08085e-11 9.66307e-11 2 -8.563574156394781e-01 -8.563574157250436e-01 8.55656e-11 4.06011e-10 * 3 -1.298322991614029e+00 -1.298322991595837e+00 1.81921e-11 2.61475e-10 ----------------------------------------------------------------------------------------------------- 5 Au 1 -4.326606287563784e-01 -4.326606287426713e-01 1.37071e-11 1.52518e-11 2 9.772569764147113e-02 9.772569764206258e-02 5.91457e-13 3.00385e-12 3 7.478016514087757e-01 7.478016514458441e-01 3.70683e-11 3.60572e-11 ----------------------------------------------------------------------------------------------------- 6 Au 1 2.611529287580976e-01 2.611529287558751e-01 2.22244e-12 2.87189e-11 2 3.175075517699764e-02 3.175075517268949e-02 4.30816e-12 7.16784e-11 3 4.935996079611760e-01 4.935996079592662e-01 1.90981e-12 5.71465e-10 * ----------------------------------------------------------------------------------------------------- 7 Au 1 -7.669469554985309e-01 -7.669469555076922e-01 9.16134e-12 1.65661e-11 2 -1.952496233825431e-01 -1.952496233891113e-01 6.56827e-12 3.07399e-11 3 -6.221787049359799e-01 -6.221787049574992e-01 2.15192e-11 2.26963e-11 ----------------------------------------------------------------------------------------------------- 8 Au 1 1.989908276222368e+00 1.989908276229547e+00 7.17892e-12 4.49007e-11 2 -1.986566534279667e+00 -1.986566534286737e+00 7.07034e-12 1.05489e-10 3 1.340066280536958e+00 1.340066280542436e+00 5.47784e-12 9.49634e-11 ----------------------------------------------------------------------------------------------------- 9 Au 1 7.215909454575063e-01 7.215909454728907e-01 1.53844e-11 2.48984e-11 2 -5.982349756737786e-03 -5.982349735619226e-03 2.11186e-11 1.16952e-10 3 8.958880476075681e-01 8.958880476146640e-01 7.09588e-12 3.98712e-11 ----------------------------------------------------------------------------------------------------- 10 Au 1 1.149020957402166e+00 1.149020957409649e+00 7.48268e-12 3.13571e-12 2 2.705254924398821e+00 2.705254924393712e+00 5.10880e-12 4.72293e-11 3 -3.686350174584279e+00 -3.686350174582533e+00 1.74616e-12 5.88924e-11 ----------------------------------------------------------------------------------------------------- 11 Au 1 7.044489840384548e-01 7.044489840390958e-01 6.41043e-13 8.18645e-12 2 -3.540858189184204e+00 -3.540858189190560e+00 6.35580e-12 4.93703e-11 3 1.226505767191301e+00 1.226505767175728e+00 1.55731e-11 6.55220e-11 ----------------------------------------------------------------------------------------------------- 12 Au 1 -2.717657194359392e+00 -2.717657194349698e+00 9.69358e-12 2.58948e-11 2 1.041605371439897e+00 1.041605371440747e+00 8.50431e-13 3.07639e-10 3 5.245618831361126e-01 5.245618831379605e-01 1.84786e-12 4.18081e-11 ----------------------------------------------------------------------------------------------------- 13 Au 1 2.255783033504476e-01 2.255783033515810e-01 1.13340e-12 3.25565e-11 2 2.035183130556952e+00 2.035183130551097e+00 5.85487e-12 1.48703e-11 3 -1.397748820214969e+00 -1.397748820210166e+00 4.80305e-12 8.79963e-11 ----------------------------------------------------------------------------------------------------- 14 Au 1 -1.158254034563545e+00 -1.158254034563627e+00 8.21565e-14 2.31184e-11 2 -1.512043990239795e+00 -1.512043990242301e+00 2.50600e-12 1.43012e-11 3 9.336176723311448e-01 9.336176723307514e-01 3.93352e-13 1.63325e-11 ----------------------------------------------------------------------------------------------------- 15 Au 1 1.085457085822825e+00 1.085457085822104e+00 7.20535e-13 1.15164e-10 2 1.014178821341460e+00 1.014178821350996e+00 9.53571e-12 1.48463e-11 3 -7.779876188627911e-01 -7.779876188828756e-01 2.00845e-11 2.34432e-10 ----------------------------------------------------------------------------------------------------- 16 Au 1 6.347634969681506e-01 6.347634969748952e-01 6.74460e-12 1.02396e-10 2 2.098259302171562e+00 2.098259302190309e+00 1.87472e-11 1.24809e-10 3 -2.706175624609092e+00 -2.706175624601136e+00 7.95675e-12 2.80087e-11 ----------------------------------------------------------------------------------------------------- 17 Au 1 1.127486876970937e+00 1.127486876970172e+00 7.65610e-13 3.56561e-11 2 1.078372783278904e+00 1.078372783276148e+00 2.75580e-12 9.33706e-11 3 -1.392336090837432e-01 -1.392336090868701e-01 3.12692e-12 1.26681e-10 ----------------------------------------------------------------------------------------------------- 18 Au 1 1.594114259675695e+00 1.594114259655151e+00 2.05440e-11 1.93543e-10 2 -2.292381927204020e+00 -2.292381927207261e+00 3.24052e-12 1.70970e-11 3 2.273290833379270e+00 2.273290833363177e+00 1.60929e-11 1.46142e-10 ----------------------------------------------------------------------------------------------------- 19 Au 1 3.929802253152331e-02 3.929802251947284e-02 1.20505e-11 5.13129e-11 2 1.447459373368858e+00 1.447459373373764e+00 4.90563e-12 3.72233e-11 3 -1.214151381913633e+00 -1.214151381913720e+00 8.68194e-14 2.50848e-11 ----------------------------------------------------------------------------------------------------- 20 Au 1 1.274628095485288e+00 1.274628095483706e+00 1.58207e-12 1.14903e-10 2 -4.982286251237493e-01 -4.982286251200989e-01 3.65041e-12 1.17993e-11 3 -6.378798999409149e-01 -6.378798999498149e-01 8.89999e-12 1.06234e-11 ----------------------------------------------------------------------------------------------------- 21 Au 1 2.510445933337837e-01 2.510445933330550e-01 7.28695e-13 5.29717e-11 2 8.392851219070604e-01 8.392851219297931e-01 2.27327e-11 4.51873e-11 3 4.653244182358195e-01 4.653244182318809e-01 3.93868e-12 2.74678e-11 ----------------------------------------------------------------------------------------------------- 22 Au 1 -3.359689873520848e-03 -3.359689889965114e-03 1.64443e-11 1.33780e-11 2 -1.031560225680267e+00 -1.031560225714612e+00 3.43456e-11 4.25813e-11 3 2.151736170101026e+00 2.151736170099070e+00 1.95532e-12 1.11331e-10 ----------------------------------------------------------------------------------------------------- 23 Au 1 -1.514571878114391e+00 -1.514571878110589e+00 3.80118e-12 6.04981e-11 2 1.382745135774917e+00 1.382745135768960e+00 5.95657e-12 1.87270e-11 3 -1.303826755873931e+00 -1.303826755869234e+00 4.69691e-12 7.18243e-11 ----------------------------------------------------------------------------------------------------- 24 Au 1 6.101976868668352e-01 6.101976868720129e-01 5.17775e-12 7.14889e-11 2 -9.902265376374664e-01 -9.902265376284980e-01 8.96838e-12 4.57310e-11 3 -6.272378405348760e-01 -6.272378405580473e-01 2.31714e-11 2.93212e-11 ----------------------------------------------------------------------------------------------------- 25 Au 1 -4.076361542866472e+00 -4.076361542860620e+00 5.85221e-12 5.88534e-11 2 -2.026834457163252e+00 -2.026834457162609e+00 6.42597e-13 3.51686e-10 * 3 8.015256809694092e-01 8.015256809718330e-01 2.42373e-12 1.90925e-11 ----------------------------------------------------------------------------------------------------- 26 Au 1 2.204440230504220e+00 2.204440230514187e+00 9.96714e-12 4.76681e-11 2 2.843852806808076e+00 2.843852806818324e+00 1.02482e-11 4.31761e-11 3 8.251515394936869e-01 8.251515394971024e-01 3.41549e-12 4.78244e-11 ----------------------------------------------------------------------------------------------------- 27 Au 1 -1.488672582621056e-01 -1.488672582605254e-01 1.58024e-12 1.29563e-10 2 1.141060724829290e-01 1.141060724865823e-01 3.65327e-12 9.61094e-12 3 6.465430261781663e-02 6.465430260734137e-02 1.04753e-11 3.64607e-10 * ----------------------------------------------------------------------------------------------------- 28 Au 1 5.467138954265230e-01 5.467138954390826e-01 1.25595e-11 5.68281e-11 2 -6.783694612415372e-02 -6.783694613090761e-02 6.75389e-12 2.54067e-10 3 6.735715661748573e-02 6.735715660039840e-02 1.70873e-11 2.20775e-10 ----------------------------------------------------------------------------------------------------- 29 Au 1 -1.256494562111657e-01 -1.256494562088300e-01 2.33569e-12 8.11668e-10 * 2 -1.130249949776361e+00 -1.130249949773349e+00 3.01181e-12 7.01428e-11 3 3.093253850033465e+00 3.093253850045070e+00 1.16045e-11 4.96696e-11 ----------------------------------------------------------------------------------------------------- 30 Au 1 2.958391251387351e-01 2.958391251487249e-01 9.98979e-12 9.59143e-11 2 -5.022536580453449e-01 -5.022536580514191e-01 6.07414e-12 1.04721e-10 3 9.962132157359355e-01 9.962132157413875e-01 5.45208e-12 8.40650e-12 ----------------------------------------------------------------------------------------------------- 31 Au 1 -1.382642445132539e+00 -1.382642445126504e+00 6.03473e-12 4.74354e-12 2 4.282236076039564e-01 4.282236075999657e-01 3.99064e-12 4.81729e-11 3 -1.264646307170180e+00 -1.264646307160216e+00 9.96425e-12 4.57137e-11 ----------------------------------------------------------------------------------------------------- 32 Au 1 3.856538880625282e-01 3.856538880561893e-01 6.33887e-12 5.41998e-11 2 -1.047388210971500e+00 -1.047388210968805e+00 2.69429e-12 6.74822e-11 3 -5.321944134066718e-01 -5.321944134038771e-01 2.79476e-12 1.73925e-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 dicontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = --------------------------------- = 4.89458e-09 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 = Cu | a0 = 3.59278678894 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -8.759439460233495e-01 -8.759439460258872e-01 2.53775e-12 4.91838e-11 2 4.808102609528804e-01 4.808102609729359e-01 2.00556e-11 5.54391e-11 3 -4.950662683523969e-01 -4.950662683520340e-01 3.62876e-13 9.09367e-12 ----------------------------------------------------------------------------------------------------- 2 Cu 1 4.549525548355929e-01 4.549525548269863e-01 8.60662e-12 9.29871e-11 2 7.959976294578751e-02 7.959976294612991e-02 3.42407e-13 2.11663e-11 3 5.542711363905459e-01 5.542711363904625e-01 8.33777e-14 7.33265e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.475062809247669e+00 1.475062809222493e+00 2.51759e-11 1.52312e-10 2 6.872390987812222e-01 6.872390987811655e-01 5.67324e-14 1.10552e-10 3 1.190260354319077e+00 1.190260354327757e+00 8.67928e-12 3.91738e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -6.586714081215725e-01 -6.586714081133564e-01 8.21609e-12 2.62301e-11 2 1.877713735877454e+00 1.877713735867455e+00 9.99911e-12 4.24463e-11 3 -2.573407451066631e+00 -2.573407451069062e+00 2.43050e-12 9.33875e-12 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.478845625921678e+00 -1.478845625917296e+00 4.38183e-12 3.24276e-11 2 -2.286759607047414e-02 -2.286759607113942e-02 6.65287e-13 2.77878e-11 3 -6.462321834187480e-01 -6.462321834354952e-01 1.67472e-11 2.17060e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 9.575532882902421e-01 9.575532882966026e-01 6.36047e-12 4.70709e-11 2 -4.156817622119309e-03 -4.156817615947220e-03 6.17209e-12 4.26558e-11 3 5.159047925421901e-01 5.159047925511995e-01 9.00935e-12 4.36271e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.097893757690027e+00 1.097893757693569e+00 3.54206e-12 1.28626e-11 2 1.513032934107664e-01 1.513032934141263e-01 3.35990e-12 1.61073e-11 3 1.747972105891435e-01 1.747972105866298e-01 2.51374e-12 2.82867e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.912626786379802e-01 -2.912626786371040e-01 8.76188e-13 8.18640e-12 2 -2.499726216331995e+00 -2.499726216369759e+00 3.77640e-11 1.61323e-10 3 -3.233009595301052e+00 -3.233009595297238e+00 3.81473e-12 7.55471e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 3.912964521018197e-01 3.912964520947817e-01 7.03804e-12 1.51851e-10 2 -3.563462520880397e+00 -3.563462520875359e+00 5.03775e-12 7.08278e-12 3 -3.358687006947276e+00 -3.358687006951481e+00 4.20508e-12 5.53171e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -3.515166673266592e-01 -3.515166673278664e-01 1.20720e-12 5.94273e-11 2 -2.326223763736371e-01 -2.326223763737909e-01 1.53794e-13 8.57255e-11 3 3.991910882300414e-01 3.991910882297404e-01 3.01037e-13 4.97944e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 1.370238713551550e+00 1.370238713543079e+00 8.47122e-12 8.91280e-11 2 1.014382704987301e+00 1.014382704990827e+00 3.52629e-12 1.61590e-10 3 -4.352352628033148e+00 -4.352352628024991e+00 8.15703e-12 6.20766e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.535847503904778e-01 3.535847503946459e-01 4.16811e-12 1.56543e-11 2 3.233560844797441e+00 3.233560844792961e+00 4.47997e-12 6.73701e-11 3 3.721385364034776e+00 3.721385364048938e+00 1.41620e-11 4.70259e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.354204808553270e+00 -1.354204808537169e+00 1.61013e-11 1.08383e-10 2 -1.119824090473575e+00 -1.119824090477148e+00 3.57314e-12 4.59777e-11 3 -8.268215196434765e-01 -8.268215196387124e-01 4.76408e-12 6.82311e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 3.823374771642600e-01 3.823374771664165e-01 2.15650e-12 9.19879e-11 2 2.220518884603757e-01 2.220518884496779e-01 1.06978e-11 1.04354e-11 3 4.531995038740357e-01 4.531995038723158e-01 1.71985e-12 2.44242e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.307648689232836e+00 2.307648689223092e+00 9.74376e-12 1.33985e-10 2 -2.245916824392761e+00 -2.245916824381001e+00 1.17595e-11 1.38728e-10 3 -2.264757038238363e+00 -2.264757038235450e+00 2.91367e-12 8.49560e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.073884258361010e+00 -1.073884258354817e+00 6.19371e-12 7.69240e-11 2 2.222559324922165e+00 2.222559324920722e+00 1.44285e-12 3.26691e-10 * 3 3.369568812563258e-01 3.369568812634084e-01 7.08261e-12 2.56880e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -2.885539007507936e-01 -2.885539007384925e-01 1.23011e-11 7.84133e-11 2 -2.324359045800968e+00 -2.324359045805567e+00 4.59899e-12 1.23241e-10 3 2.066965499605071e+00 2.066965499603703e+00 1.36735e-12 4.28568e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.791048311556465e-01 6.791048311576003e-01 1.95388e-12 1.61081e-11 2 -9.325060030339299e-01 -9.325060030474464e-01 1.35164e-11 7.62448e-11 3 2.189182507297907e+00 2.189182507299190e+00 1.28386e-12 8.20518e-10 * ----------------------------------------------------------------------------------------------------- 19 Cu 1 8.725815048562054e-02 8.725815048005779e-02 5.56274e-12 3.01845e-11 2 9.427904224751346e-01 9.427904224844590e-01 9.32443e-12 7.84750e-12 3 -9.217103212940461e-01 -9.217103212929311e-01 1.11500e-12 5.27423e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.472155246809270e-01 6.472155246804785e-01 4.48530e-13 8.17340e-11 2 -4.153493610052365e-01 -4.153493610113916e-01 6.15519e-12 4.49344e-11 3 -4.380123933163653e-01 -4.380123933065476e-01 9.81776e-12 1.38750e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -6.308867080917494e-01 -6.308867080822815e-01 9.46787e-12 4.47136e-11 2 1.417533581717037e-01 1.417533581718254e-01 1.21625e-13 1.14157e-09 * 3 1.389235837510766e+00 1.389235837506480e+00 4.28590e-12 1.89606e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.694004283242495e-02 1.694004282400987e-02 8.41508e-12 4.41465e-11 2 -1.111876845384766e+00 -1.111876845374552e+00 1.02141e-11 6.40779e-11 3 -6.832612775866678e-02 -6.832612775844457e-02 2.22211e-13 5.31456e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -8.507041902494804e-01 -8.507041902526138e-01 3.13338e-12 7.57261e-12 2 9.720307778672403e-01 9.720307778619932e-01 5.24714e-12 7.41613e-10 * 3 -9.080977831853664e-01 -9.080977831790586e-01 6.30773e-12 3.81595e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.252552833636741e-02 4.252552833682220e-02 4.54789e-13 5.53075e-11 2 -5.273067560703013e-01 -5.273067560667155e-01 3.58580e-12 2.30561e-11 3 -4.250409620184754e-01 -4.250409620149098e-01 3.56559e-12 2.82341e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.330371450874251e+00 -2.330371450872182e+00 2.06901e-12 4.85088e-11 2 -1.408153358617983e+00 -1.408153358600437e+00 1.75462e-11 5.20997e-11 3 6.520075230093252e-01 6.520075230128538e-01 3.52862e-12 5.45063e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.337064746217346e+00 -1.337064746207235e+00 1.01112e-11 2.41022e-10 2 5.854530061526564e-01 5.854530061500678e-01 2.58860e-12 6.32315e-11 3 -1.997453991369125e+00 -1.997453991373489e+00 4.36451e-12 2.93929e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -3.372270905899822e-01 -3.372270905813566e-01 8.62566e-12 5.97937e-11 2 -1.001935641354757e+00 -1.001935641353997e+00 7.60059e-13 2.82906e-10 3 -1.033833606954526e-01 -1.033833607029535e-01 7.50086e-12 9.41700e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.558439221733483e-01 -1.558439221710540e-01 2.29436e-12 1.00590e-10 2 1.110829694555282e+00 1.110829694562863e+00 7.58105e-12 1.23666e-11 3 1.418111278135688e+00 1.418111278146078e+00 1.03899e-11 1.80373e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -4.372300496640796e-02 -4.372300497158876e-02 5.18080e-12 1.41283e-10 2 1.489142147478058e+00 1.489142147468417e+00 9.64118e-12 5.04670e-11 3 3.992470520986989e+00 3.992470520988376e+00 1.38733e-12 1.58554e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -2.097715927820939e-01 -2.097715927771558e-01 4.93805e-12 8.61680e-12 2 1.668991128131631e+00 1.668991128132001e+00 3.69704e-13 9.41800e-11 3 1.764128837231033e+00 1.764128837247064e+00 1.60312e-11 7.12073e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -1.447011390136163e-01 -1.447011390131817e-01 4.34680e-13 2.04774e-11 2 4.636296492803341e-01 4.636296492825170e-01 2.18292e-12 2.27349e-11 3 5.024991292961171e-01 5.024991293041163e-01 7.99927e-12 2.61308e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 2.149564568659130e+00 2.149564568675109e+00 1.59783e-11 2.36109e-11 2 6.622235416546590e-02 6.622235416007387e-02 5.39203e-12 1.82528e-11 3 1.291791166329559e+00 1.291791166327081e+00 2.47802e-12 1.94184e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 6, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.48481e-09 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 = Ni | a0 = 3.491938591 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -4.912496003774812e+00 -4.912496003884875e+00 1.10062e-10 1.54214e-09 * 2 -7.148100444141292e+00 -7.148100444819155e+00 6.77863e-10 1.29625e-09 * 3 -6.072919410995524e+00 -6.072919411047913e+00 5.23892e-11 5.54086e-09 * ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.007669556030161e+00 3.007669556025171e+00 4.99067e-12 4.67724e-11 2 4.701290556270916e+00 4.701290556263652e+00 7.26352e-12 2.90248e-11 3 -2.245542470766751e+00 -2.245542470760832e+00 5.91927e-12 1.10543e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 3.398535092503755e+00 3.398535092480099e+00 2.36562e-11 5.17955e-11 2 -2.686544768200813e+00 -2.686544768170831e+00 2.99822e-11 7.73177e-11 3 4.087223438290825e-01 4.087223438358193e-01 6.73683e-12 3.55403e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.159860760431339e+00 -3.159860760410754e+00 2.05849e-11 1.25978e-10 2 7.774203220902545e+00 7.774203220945918e+00 4.33724e-11 7.93428e-11 3 3.726558455531017e+00 3.726558455555084e+00 2.40665e-11 1.57743e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 2.294763462697315e+00 2.294763462694445e+00 2.86970e-12 2.90434e-12 2 -3.392208028774936e+00 -3.392208028795950e+00 2.10139e-11 5.76881e-11 3 -2.603140722733772e+00 -2.603140722762348e+00 2.85763e-11 4.72536e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.108554493754832e+00 -1.108554493761098e+00 6.26632e-12 1.26277e-10 2 1.875256136861577e-01 1.875256136935507e-01 7.39298e-12 1.06823e-10 3 1.042243416287295e+00 1.042243416292013e+00 4.71823e-12 1.02827e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 5.834572980625755e+00 5.834572980589484e+00 3.62714e-11 1.40094e-10 2 5.463042217036770e-01 5.463042216959310e-01 7.74603e-12 1.51334e-10 3 -6.169411445554749e+00 -6.169411445549648e+00 5.10081e-12 6.34754e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.953980304608936e-01 -2.953980304579695e-01 2.92416e-12 9.79041e-11 2 1.330081251423520e+00 1.330081251423501e+00 1.84297e-14 1.21220e-10 3 2.840814423146317e+00 2.840814423178964e+00 3.26468e-11 4.83809e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 8.535523436026955e-01 8.535523436349047e-01 3.22092e-11 1.08887e-10 2 -9.526932006269945e-02 -9.526932006352450e-02 8.25048e-13 1.03187e-11 3 -5.958170452308323e-01 -5.958170452546192e-01 2.37869e-11 1.47769e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -7.192872184367232e-01 -7.192872184388147e-01 2.09155e-12 2.77282e-11 2 -9.472518736168200e-03 -9.472518740934372e-03 4.76617e-12 1.40191e-10 3 9.302827031907434e-01 9.302827031935276e-01 2.78422e-12 1.89979e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 7.640937675316959e-01 7.640937675569831e-01 2.52872e-11 1.12055e-10 2 4.313140773836698e+00 4.313140773800018e+00 3.66791e-11 8.99636e-11 3 -8.422677565196837e+00 -8.422677565182031e+00 1.48059e-11 2.01226e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 8.929740276161821e-01 8.929740276084159e-01 7.76612e-12 3.29924e-11 2 -2.344215973843778e-01 -2.344215973890689e-01 4.69116e-12 3.20208e-11 3 7.840676210322750e-01 7.840676210864930e-01 5.42180e-11 6.45645e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 5.377034703335838e-01 5.377034703601672e-01 2.65834e-11 3.18636e-10 2 -1.217194419048220e+00 -1.217194419049228e+00 1.00742e-12 6.21099e-11 3 1.396917880940301e-01 1.396917880853394e-01 8.69069e-12 4.35889e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 3.333854537197036e+00 3.333854537204370e+00 7.33325e-12 4.44715e-11 2 -2.865815965636336e-01 -2.865815965628539e-01 7.79765e-13 1.56720e-10 3 -3.613007453105129e+00 -3.613007453106369e+00 1.23990e-12 1.40817e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.164653028310060e+00 4.164653028330626e+00 2.05658e-11 2.08011e-11 2 1.339576928674296e+00 1.339576928686867e+00 1.25717e-11 1.57894e-09 * 3 -5.983156474555159e+00 -5.983156474558586e+00 3.42748e-12 1.72609e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -5.676434950439817e+00 -5.676434950506010e+00 6.61933e-11 9.05951e-11 2 1.270953067192392e+00 1.270953067187050e+00 5.34173e-12 1.68565e-10 3 3.412179607632692e+00 3.412179607642974e+00 1.02824e-11 1.20339e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -8.235671642833765e+00 -8.235671642818156e+00 1.56088e-11 1.71124e-10 2 -7.411419785950827e+00 -7.411419785964649e+00 1.38227e-11 2.82569e-10 3 2.779238619144695e+00 2.779238619152014e+00 7.31903e-12 5.33285e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.107386686073328e+01 1.107386686075431e+01 2.10285e-11 1.72387e-10 2 -8.566560480856217e-01 -8.566560480811438e-01 4.47786e-12 7.06581e-11 3 4.411523571330135e+00 4.411523571344870e+00 1.47349e-11 5.61240e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 9.707203163260826e-01 9.707203163259639e-01 1.18683e-13 5.08762e-11 2 -1.437820515993191e-01 -1.437820516086312e-01 9.31213e-12 1.77987e-10 3 -8.620950367198846e-01 -8.620950367343524e-01 1.44678e-11 7.85951e-11 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -6.628047569889086e-01 -6.628047570052868e-01 1.63782e-11 1.91104e-10 2 3.060059141032396e-02 3.060059140137631e-02 8.94765e-12 6.65359e-11 3 2.073058716683366e+00 2.073058716684246e+00 8.80629e-13 1.16595e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -7.789274017261913e+00 -7.789274016595066e+00 6.66848e-10 3.00894e-09 * 2 -1.279683969877674e+00 -1.279683970004439e+00 1.26765e-10 1.62394e-09 * 3 2.961218965621315e+00 2.961218965554234e+00 6.70815e-11 4.68155e-09 * ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.542677458903666e+00 2.542677458915388e+00 1.17222e-11 1.38396e-10 2 -2.546227731391583e+00 -2.546227731402468e+00 1.08846e-11 3.65530e-12 3 1.372729114241030e+00 1.372729114232921e+00 8.10907e-12 1.12619e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.601143128560113e+00 2.601143128560335e+00 2.22045e-13 2.03242e-11 2 -1.758117306565648e+00 -1.758117306563761e+00 1.88694e-12 4.64224e-11 3 1.338195197176308e+00 1.338195197187237e+00 1.09297e-11 2.74216e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -4.434529881128853e+00 -4.434529881204345e+00 7.54925e-11 1.47510e-10 2 3.526305843801550e+00 3.526305843785237e+00 1.63132e-11 1.35340e-10 3 2.529973325708023e+00 2.529973325716493e+00 8.47056e-12 3.03571e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -7.541609387294984e+00 -7.541609387290945e+00 4.03855e-12 2.85940e-11 2 2.013384348276487e+00 2.013384348268621e+00 7.86615e-12 3.61204e-11 3 -4.679052200471032e-01 -4.679052200474644e-01 3.61211e-13 6.69205e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 4.832723721754562e+00 4.832723721745389e+00 9.17222e-12 9.58282e-11 2 3.997050689224881e+00 3.997050689226955e+00 2.07345e-12 6.76104e-11 3 -5.916819501917629e+00 -5.916819501936146e+00 1.85176e-11 3.80389e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.515495066099776e+00 1.515495066116258e+00 1.64824e-11 2.20066e-11 2 -3.372567996946887e+00 -3.372567996948727e+00 1.83986e-12 8.65485e-12 3 4.149683976671695e+00 4.149683976672669e+00 9.74332e-13 9.14202e-12 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -4.216014310952294e+00 -4.216014310944434e+00 7.85949e-12 4.05711e-11 2 7.757828501237994e-01 7.757828501300316e-01 6.23213e-12 3.26537e-11 3 3.712971461567971e+00 3.712971461573987e+00 6.01652e-12 1.84199e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -5.204044700133352e-01 -5.204044699304223e-01 8.29129e-11 5.53385e-10 * 2 -1.233586547564856e+00 -1.233586547601996e+00 3.71410e-11 1.87665e-10 3 3.260861470315543e+00 3.260861470331194e+00 1.56506e-11 1.10702e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 2.980525593252074e+00 2.980525593246258e+00 5.81668e-12 4.34230e-11 2 1.874108170598935e+00 1.874108170595625e+00 3.30957e-12 2.57716e-11 3 -1.908607925450080e+00 -1.908607925454838e+00 4.75775e-12 6.69196e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 6.813687565212875e-01 6.813687565069121e-01 1.43754e-11 6.92922e-11 2 -2.158130799840134e+00 -2.158130799835877e+00 4.25748e-12 1.35234e-10 3 2.524880888793017e-02 2.524880890714049e-02 1.92103e-11 6.56293e-11 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -3.008553244826600e+00 -3.008553244858176e+00 3.15756e-11 4.71170e-11 2 2.149656803608509e+00 2.149656803619465e+00 1.09566e-11 1.59866e-10 3 2.961836686181987e+00 2.961836686173106e+00 8.88134e-12 2.30989e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 31, direction = 3: |F_model - F_numer| error = --------------------------------- = 7.60841e-10 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 = Pd | a0 = 3.87898445129 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 1.107415456141328e+00 1.107415456148023e+00 6.69487e-12 1.24242e-09 * 2 1.341035539988950e+00 1.341035539991585e+00 2.63523e-12 1.17091e-11 3 1.097144959939669e+00 1.097144959938074e+00 1.59495e-12 6.12383e-11 ----------------------------------------------------------------------------------------------------- 2 Pd 1 7.041472658616034e-01 7.041472658637220e-01 2.11864e-12 4.54934e-11 2 -1.773398286098311e+00 -1.773398286107956e+00 9.64473e-12 3.43179e-11 3 3.009138721058744e-01 3.009138720319159e-01 7.39585e-11 7.61852e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -4.524360837457480e+00 -4.524360837472432e+00 1.49525e-11 1.00954e-10 2 -4.613333246361256e+00 -4.613333246359160e+00 2.09610e-12 1.16605e-10 3 -3.005590423300221e+00 -3.005590423291971e+00 8.24985e-12 6.97495e-11 ----------------------------------------------------------------------------------------------------- 4 Pd 1 7.720842234723483e-01 7.720842234653976e-01 6.95066e-12 5.71901e-11 2 -1.223541297544750e+00 -1.223541297528020e+00 1.67302e-11 2.56544e-11 3 4.450869172296939e-01 4.450869172296475e-01 4.64073e-14 1.34166e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -1.500969286166079e-01 -1.500969286299766e-01 1.33687e-11 7.93420e-11 2 1.277346079563493e+00 1.277346079573474e+00 9.98157e-12 9.75484e-11 3 1.394905085830160e+00 1.394905085827132e+00 3.02780e-12 1.10122e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -4.360179810030977e-01 -4.360179809919345e-01 1.11632e-11 3.72847e-11 2 1.934179477523188e+00 1.934179477522597e+00 5.91083e-13 4.32507e-11 3 -2.511552553623023e+00 -2.511552553640004e+00 1.69811e-11 6.12390e-10 * ----------------------------------------------------------------------------------------------------- 7 Pd 1 1.749738670770852e+00 1.749738670774931e+00 4.07807e-12 3.47657e-11 2 -7.460919199240768e+00 -7.460919199247242e+00 6.47482e-12 1.07726e-09 * 3 -3.404062488489495e+00 -3.404062488492827e+00 3.33245e-12 7.08460e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 5.988265796965950e+00 5.988265796948667e+00 1.72831e-11 1.44560e-11 2 4.879099399832006e+00 4.879099399831068e+00 9.37916e-13 2.97071e-10 3 -6.765861995576033e+00 -6.765861995587265e+00 1.12319e-11 7.69296e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 -2.392041976321961e+00 -2.392041976328777e+00 6.81544e-12 1.09891e-10 2 -4.712921653086270e-01 -4.712921652793883e-01 2.92387e-11 8.33950e-11 3 2.944144411052999e-01 2.944144411112408e-01 5.94091e-12 2.73873e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 1.704383697887099e+00 1.704383697878557e+00 8.54161e-12 6.30684e-11 2 1.485872745852977e+00 1.485872745860552e+00 7.57483e-12 3.96241e-11 3 4.129001195137703e-01 4.129001195194770e-01 5.70677e-12 5.42326e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -1.975718840726568e+00 -1.975718840750198e+00 2.36293e-11 1.13384e-10 2 1.830408096875404e+00 1.830408096875333e+00 7.08322e-14 7.16847e-11 3 -2.336144992989620e+00 -2.336144992947574e+00 4.20455e-11 1.92080e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 8.268758313239158e-01 8.268758313201906e-01 3.72524e-12 3.20439e-10 2 -6.468760854044336e-01 -6.468760853987684e-01 5.66525e-12 4.79615e-11 3 -1.690071178615278e-02 -1.690071177996690e-02 6.18588e-12 3.92703e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 2.230143339353962e-01 2.230143338809705e-01 5.44257e-11 4.16313e-11 2 2.330914791933946e-01 2.330914792042146e-01 1.08200e-11 3.96463e-10 * 3 8.137636518957840e-01 8.137636518896343e-01 6.14975e-12 9.34892e-11 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -8.210910303526439e-01 -8.210910303567714e-01 4.12759e-12 4.76068e-11 2 -8.350660357436849e-01 -8.350660357533746e-01 9.68969e-12 1.89168e-10 3 9.573018760466980e-01 9.573018760397948e-01 6.90326e-12 4.15715e-11 ----------------------------------------------------------------------------------------------------- 15 Pd 1 2.306942052524929e+00 2.306942052522712e+00 2.21645e-12 6.59139e-11 2 -1.338360420571130e+00 -1.338360420570352e+00 7.78044e-13 1.11287e-10 3 -2.254680033477974e+00 -2.254680033476610e+00 1.36424e-12 1.27185e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -2.910177772711838e+00 -2.910177772693903e+00 1.79350e-11 8.40914e-11 2 3.702870831840663e+00 3.702870831822130e+00 1.85336e-11 1.28430e-10 3 -7.046866669762343e+00 -7.046866669762420e+00 7.72715e-14 1.30557e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.082485065624322e+00 1.082485065636873e+00 1.25502e-11 3.15158e-10 2 1.261198729607520e+00 1.261198729607908e+00 3.88578e-13 5.27536e-11 3 -2.076411878208014e-01 -2.076411878161125e-01 4.68889e-12 4.60060e-12 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -7.166322497118714e+00 -7.166322497104505e+00 1.42091e-11 1.18547e-10 2 2.373988384300612e+00 2.373988384296480e+00 4.13225e-12 1.25059e-08 * 3 7.243323672369903e+00 7.243323672370166e+00 2.62901e-13 3.03846e-12 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -1.076225051217597e+00 -1.076225051183976e+00 3.36211e-11 1.37237e-10 2 1.086351664664744e-01 1.086351664609021e-01 5.57225e-12 6.50784e-11 3 4.395083706086715e-01 4.395083706127851e-01 4.11360e-12 6.63725e-11 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -1.998318321346317e+00 -1.998318321370137e+00 2.38205e-11 2.61621e-10 2 -2.355778309461010e+00 -2.355778309461479e+00 4.69402e-13 6.55671e-11 3 -4.164297686459877e-01 -4.164297686415146e-01 4.47309e-12 1.58769e-11 ----------------------------------------------------------------------------------------------------- 21 Pd 1 1.511692809879749e+00 1.511692809887164e+00 7.41518e-12 3.11016e-11 2 -3.893173790356133e+00 -3.893173790350223e+00 5.90994e-12 6.10534e-12 3 3.479027926309988e-01 3.479027926404431e-01 9.44428e-12 4.82456e-11 ----------------------------------------------------------------------------------------------------- 22 Pd 1 2.629356701503785e+00 2.629356701495167e+00 8.61844e-12 5.42495e-11 2 4.516682621848383e+00 4.516682621878458e+00 3.00755e-11 1.07598e-10 3 4.041130790664044e+00 4.041130790658498e+00 5.54667e-12 9.21769e-11 ----------------------------------------------------------------------------------------------------- 23 Pd 1 2.123017177034238e+00 2.123017177040842e+00 6.60405e-12 2.71960e-11 2 -2.523553887361533e+00 -2.523553887395905e+00 3.43716e-11 5.32676e-11 3 6.594446016363610e-01 6.594446016434278e-01 7.06679e-12 3.77779e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -3.868015678927653e+00 -3.868015678929428e+00 1.77458e-12 1.13961e-10 2 3.048981524902249e+00 3.048981524883481e+00 1.87681e-11 8.46869e-11 3 1.818584286535611e+00 1.818584286534037e+00 1.57452e-12 9.37097e-11 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -3.761476311889145e-01 -3.761476311623820e-01 2.65324e-11 1.06598e-10 2 -1.756427930169967e+00 -1.756427930174694e+00 4.72689e-12 7.59695e-11 3 -2.338679339614018e+00 -2.338679339612449e+00 1.56897e-12 8.19425e-11 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -3.847266319952169e-01 -3.847266319674595e-01 2.77574e-11 3.01211e-11 2 4.570537017262721e-01 4.570537017443958e-01 1.81237e-11 4.64708e-11 3 -3.382328649837955e+00 -3.382328649834134e+00 3.82139e-12 6.43818e-11 ----------------------------------------------------------------------------------------------------- 27 Pd 1 2.999762428759374e+00 2.999762428801312e+00 4.19385e-11 3.05392e-10 2 1.517474094523519e+00 1.517474094527598e+00 4.07918e-12 1.86090e-10 3 1.420975995226181e-01 1.420975995108878e-01 1.17304e-11 8.14595e-11 ----------------------------------------------------------------------------------------------------- 28 Pd 1 -1.277889960871806e+00 -1.277889960865312e+00 6.49392e-12 3.66578e-11 2 1.659278236145955e+00 1.659278236154414e+00 8.45879e-12 3.16600e-11 3 2.943728850499225e+00 2.943728850493898e+00 5.32774e-12 4.50844e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -3.206076482255909e+00 -3.206076482311321e+00 5.54112e-11 2.84159e-10 2 -5.881563472582114e+00 -5.881563472582040e+00 7.37188e-14 3.60698e-11 3 5.114539153635555e+00 5.114539153611512e+00 2.40430e-11 5.92628e-11 ----------------------------------------------------------------------------------------------------- 30 Pd 1 5.592721191471806e+00 5.592721191507839e+00 3.60334e-11 4.77325e-11 2 2.611439365007740e+00 2.611439365008745e+00 1.00497e-12 2.21756e-11 3 3.700520250054357e+00 3.700520250045114e+00 9.24327e-12 1.04921e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -2.639632759739650e-01 -2.639632759444197e-01 2.95453e-11 3.89897e-10 * 2 4.613379416637916e-01 4.613379416717693e-01 7.97767e-12 1.09568e-10 3 -6.661178480346672e-01 -6.661178480325188e-01 2.14839e-12 2.71370e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 1.505288194929597e+00 1.505288194923833e+00 5.76450e-12 1.86615e-10 2 7.331070934112752e-02 7.331070932068280e-02 2.04447e-11 1.12679e-10 3 2.185645371133999e+00 2.185645371146285e+00 1.22862e-11 3.19019e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 12, direction = 3: |F_model - F_numer| error = --------------------------------- = 3.66013e-10 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 = Pt | a0 = 3.92183685303 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 2.273108577747506e+00 2.273108577728181e+00 1.93241e-11 5.38330e-10 * 2 2.829121242418810e+00 2.829121242400507e+00 1.83031e-11 1.77390e-10 3 1.360883692504639e+00 1.360883692502936e+00 1.70308e-12 6.51565e-10 * ----------------------------------------------------------------------------------------------------- 2 Pt 1 9.495015296030273e-01 9.495015296138789e-01 1.08517e-11 9.97840e-11 2 -4.452157176856758e+00 -4.452157176876399e+00 1.96403e-11 1.76872e-11 3 3.651216999372777e-01 3.651216999482892e-01 1.10115e-11 9.64421e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 1.107008707533125e-01 1.107008707241192e-01 2.91933e-11 9.70579e-11 2 1.060977312350305e+00 1.060977312367866e+00 1.75613e-11 2.61301e-10 3 -4.968569221965665e-01 -4.968569222241097e-01 2.75432e-11 3.16919e-11 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -3.181898687698901e-01 -3.181898688246996e-01 5.48095e-11 2.49050e-10 2 -2.840417755630142e+00 -2.840417755662776e+00 3.26339e-11 6.25962e-11 3 1.669421735665237e+00 1.669421735743861e+00 7.86240e-11 2.31742e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 1.040960966493961e+00 1.040960966513757e+00 1.97959e-11 2.47338e-11 2 2.400658989181643e+00 2.400658989191369e+00 9.72644e-12 2.28891e-10 3 1.880029285140326e+00 1.880029285144045e+00 3.71814e-12 4.36258e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -2.248527027093196e+00 -2.248527027098912e+00 5.71587e-12 2.48168e-10 2 -1.381539712709326e+00 -1.381539712744815e+00 3.54892e-11 1.46466e-10 3 1.365320790957945e+00 1.365320790948625e+00 9.32032e-12 5.31510e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -2.162052796667157e+00 -2.162052796675767e+00 8.61000e-12 2.02411e-11 2 2.178458921283894e+00 2.178458921275674e+00 8.22009e-12 3.89941e-11 3 7.480489266242883e-01 7.480489266189114e-01 5.37692e-12 2.15429e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -3.716122026047215e+00 -3.716122026050476e+00 3.26050e-12 6.95786e-11 2 -6.134029509057822e+00 -6.134029509075582e+00 1.77600e-11 8.63594e-11 3 -2.575288475768548e+00 -2.575288475734500e+00 3.40483e-11 9.64184e-11 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -1.851123517626412e+00 -1.851123517666197e+00 3.97848e-11 6.33571e-11 2 3.356227515789379e+00 3.356227515794533e+00 5.15410e-12 8.94564e-11 3 -1.456269937102737e+00 -1.456269937099850e+00 2.88680e-12 7.00491e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 9.983357034130946e-01 9.983357034128353e-01 2.59348e-13 5.20934e-11 2 1.152312342078020e-01 1.152312341931943e-01 1.46077e-11 1.27022e-10 3 5.290160235429641e-01 5.290160235308067e-01 1.21574e-11 5.81378e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 6.021943986144767e-02 6.021943985704462e-02 4.40305e-12 1.13631e-10 2 -1.892726949999789e-01 -1.892726950175342e-01 1.75553e-11 7.39396e-10 * 3 -2.849859719283209e+00 -2.849859719322460e+00 3.92508e-11 1.02615e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -8.808908304428414e-02 -8.808908306352964e-02 1.92455e-11 5.74083e-11 2 -1.799919596246206e-01 -1.799919595542827e-01 7.03379e-11 2.18333e-06 * 3 -9.510524690997518e-02 -9.510524683696350e-02 7.30117e-11 1.10302e-09 * ----------------------------------------------------------------------------------------------------- 13 Pt 1 -3.007459373757495e+00 -3.007459373767788e+00 1.02931e-11 3.97953e-11 2 -2.833671247218146e+00 -2.833671247224942e+00 6.79590e-12 3.91998e-11 3 -7.109035335457219e-01 -7.109035335688733e-01 2.31514e-11 1.53115e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 2.304813777364873e+00 2.304813777354794e+00 1.00795e-11 3.40705e-11 2 2.006331546512618e+00 2.006331546510123e+00 2.49445e-12 4.08575e-11 3 -5.269749151556995e-03 -5.269749146618207e-03 4.93879e-12 1.49076e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 5.799982595371499e+00 5.799982595380356e+00 8.85692e-12 1.21591e-10 2 9.780416374715134e-01 9.780416374659101e-01 5.60330e-12 1.52500e-10 3 -1.193299923530179e-01 -1.193299923112907e-01 4.17273e-11 5.59246e-11 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -2.790792628287943e+00 -2.790792628282482e+00 5.46141e-12 8.11582e-11 2 2.136254091761097e+00 2.136254091765442e+00 4.34497e-12 1.15747e-11 3 -1.626224966251278e-01 -1.626224965966737e-01 2.84541e-11 9.15751e-11 ----------------------------------------------------------------------------------------------------- 17 Pt 1 2.117319892162974e+00 2.117319892161262e+00 1.71196e-12 5.05671e-11 2 1.735823375954318e+00 1.735823375968444e+00 1.41258e-11 1.66072e-11 3 8.758948467164209e-01 8.758948467224135e-01 5.99254e-12 1.18504e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -2.688265441868286e+00 -2.688265441854736e+00 1.35496e-11 1.27793e-10 2 -8.422842160329709e-01 -8.422842159938334e-01 3.91375e-11 1.13262e-10 3 -3.502483286315532e+00 -3.502483286218334e+00 9.71978e-11 4.34090e-10 * ----------------------------------------------------------------------------------------------------- 19 Pt 1 -8.886989710659174e-01 -8.886989710695194e-01 3.60201e-12 5.17670e-11 2 -1.022615860949188e+00 -1.022615860916260e+00 3.29279e-11 4.60447e-10 * 3 -1.961074558033892e-01 -1.961074558005425e-01 2.84670e-12 8.27929e-12 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.970281495188531e-01 1.970281495168994e-01 1.95371e-12 7.93699e-11 2 -2.860842370945957e+00 -2.860842370889232e+00 5.67253e-11 5.95273e-10 * 3 1.562064143454470e+00 1.562064143292901e+00 1.61569e-10 8.48734e-10 * ----------------------------------------------------------------------------------------------------- 21 Pt 1 1.313127940708658e+00 1.313127940720529e+00 1.18703e-11 1.98410e-10 2 9.486368289031458e-01 9.486368288892262e-01 1.39196e-11 2.06478e-10 3 9.449030725105136e-02 9.449030725627985e-02 5.22850e-12 1.24189e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -1.842686872395219e-01 -1.842686872525723e-01 1.30504e-11 3.36169e-11 2 -1.903264160704686e+00 -1.903264160706293e+00 1.60716e-12 1.97398e-11 3 9.899950704599774e-01 9.899950704589781e-01 9.99312e-13 8.44943e-11 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -2.088622177603839e+00 -2.088622177607122e+00 3.28360e-12 7.04370e-11 2 2.033024346033629e+00 2.033024346041852e+00 8.22320e-12 2.51350e-11 3 -2.346663809973578e+00 -2.346663809964395e+00 9.18243e-12 7.52083e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 3.341130507323819e+00 3.341130507308127e+00 1.56914e-11 8.53180e-11 2 -1.245872428318444e+00 -1.245872428339496e+00 2.10516e-11 1.28449e-10 3 1.615305414182334e+00 1.615305414166662e+00 1.56717e-11 3.49605e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -5.829672443440573e-01 -5.829672443260138e-01 1.80436e-11 5.82225e-11 2 2.240739563404996e+00 2.240739563418328e+00 1.33316e-11 3.16858e-11 3 -1.160134445086959e+00 -1.160134445191625e+00 1.04666e-10 1.06896e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 4.845680830815945e-01 4.845680830933239e-01 1.17295e-11 1.23009e-10 2 1.033163800770503e+00 1.033163800767738e+00 2.76490e-12 5.62619e-11 3 -4.230257555402306e-02 -4.230257553647107e-02 1.75520e-11 8.10663e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -7.145320503046594e-01 -7.145320502555685e-01 4.90908e-11 2.21331e-10 2 -9.928018482924972e-01 -9.928018482973247e-01 4.82747e-12 5.31822e-10 * 3 4.126128243054813e-01 4.126128243181553e-01 1.26740e-11 5.70329e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -4.179664960769692e-02 -4.179664964603980e-02 3.83429e-11 6.14115e-11 2 -4.236345618634140e-01 -4.236345618610998e-01 2.31415e-12 4.63785e-11 3 -2.416990841120199e-01 -2.416990841212286e-01 9.20866e-12 6.99572e-11 ----------------------------------------------------------------------------------------------------- 29 Pt 1 1.947091931770045e+00 1.947091931776585e+00 6.53988e-12 9.15612e-11 2 2.826659070893171e+00 2.826659070920830e+00 2.76592e-11 5.30593e-11 3 2.535639658716804e+00 2.535639658718183e+00 1.37934e-12 3.02047e-11 ----------------------------------------------------------------------------------------------------- 30 Pt 1 1.053372996243057e-01 1.053372996509432e-01 2.66375e-11 3.92441e-11 2 5.201059577928409e-01 5.201059577871548e-01 5.68601e-12 2.87428e-11 3 3.536497763473156e-01 3.536497763303040e-01 1.70116e-11 3.85537e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -2.975712993440945e-01 -2.975712993311352e-01 1.29594e-11 7.51990e-11 2 -8.291371131084891e-01 -8.291371131208786e-01 1.23894e-11 5.62679e-11 3 5.885290414081429e-01 5.885290414100609e-01 1.91802e-12 8.43999e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 6.258515778726971e-01 6.258515778697754e-01 2.92166e-12 1.05682e-10 2 -2.679228184172228e-01 -2.679228184222684e-01 5.04563e-12 5.06120e-11 3 -9.851265074327117e-01 -9.851265074216284e-01 1.10832e-11 9.99760e-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 dicontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = --------------------------------- = 9.37196e-10 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 = Ag Al Au Cu Ni Pd Pt | a0 = 3.74490360118 | (Configuration in file "config-AgAlAuCuNiPdPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 9.717084226105441e-01 9.717084226987999e-01 8.82557e-11 1.64968e-10 2 1.160517562445345e+00 1.160517562445570e+00 2.25153e-13 2.37647e-10 3 1.028073761354388e+00 1.028073761373298e+00 1.89102e-11 8.49563e-11 ----------------------------------------------------------------------------------------------------- 2 Au 1 2.417896308259873e+00 2.417896308252666e+00 7.20712e-12 5.38121e-11 2 -3.591154443901237e+00 -3.591154443904254e+00 3.01714e-12 9.00195e-11 3 -5.781215013194386e+00 -5.781215013184555e+00 9.83125e-12 1.27784e-10 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -1.219739933197639e+01 -1.219739933197680e+01 4.01457e-13 4.51017e-11 2 -1.382415517318170e+00 -1.382415517325128e+00 6.95777e-12 2.09615e-11 3 8.768660556348904e+00 8.768660556347395e+00 1.50813e-12 7.82341e-10 * ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.199698559286807e+00 -3.199698559252609e+00 3.41980e-11 6.66849e-11 2 -2.782908285331615e+00 -2.782908285333466e+00 1.85096e-12 1.39054e-10 3 2.857138491241168e+00 2.857138491263272e+00 2.21045e-11 4.90616e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 8.838548164360647e+00 8.838548164350367e+00 1.02798e-11 6.72529e-11 2 1.025038369292003e-01 1.025038369601613e-01 3.09611e-11 1.74641e-10 3 -1.053643336930294e+01 -1.053643336929067e+01 1.22657e-11 2.02121e-10 ----------------------------------------------------------------------------------------------------- 6 Au 1 1.059750545368122e+00 1.059750545391346e+00 2.32248e-11 3.80771e-11 2 -5.032685957672749e-02 -5.032685964081651e-02 6.40890e-11 7.06302e-11 3 -1.158080325053975e+00 -1.158080325074750e+00 2.07747e-11 4.53422e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 7.570892411047914e+00 7.570892410989503e+00 5.84102e-11 4.41487e-10 * 2 -1.307103314344310e+00 -1.307103314341702e+00 2.60858e-12 5.55844e-11 3 -4.227126755075591e+00 -4.227126755163157e+00 8.75664e-11 1.41546e-09 * ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.901851716175947e+00 1.901851716163515e+00 1.24323e-11 2.26124e-10 2 -1.778983444948538e+00 -1.778983444936530e+00 1.20082e-11 1.42633e-10 3 1.830922502539457e+00 1.830922502550376e+00 1.09195e-11 7.46241e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 -2.529581480079997e+00 -2.529581480064442e+00 1.55556e-11 7.87281e-12 2 2.744592547982204e+00 2.744592547986868e+00 4.66427e-12 3.40901e-11 3 -8.483115360982633e-01 -8.483115360974304e-01 8.32889e-13 5.98843e-11 ----------------------------------------------------------------------------------------------------- 10 Ag 1 2.965231798556640e-01 2.965231798508706e-01 4.79339e-12 5.89539e-11 2 -2.616060638138934e-02 -2.616060636824976e-02 1.31396e-11 3.86958e-11 3 3.886182069453892e-01 3.886182069408425e-01 4.54664e-12 5.07706e-11 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -4.127541056131584e+00 -4.127541056133651e+00 2.06679e-12 1.21241e-10 2 5.817647489654263e+00 5.817647489630438e+00 2.38254e-11 8.66240e-12 3 -2.420895786941704e+00 -2.420895786888456e+00 5.32481e-11 5.47091e-11 ----------------------------------------------------------------------------------------------------- 12 Au 1 5.851266781440642e-01 5.851266781478078e-01 3.74367e-12 5.50938e-11 2 -7.163494910953156e-01 -7.163494910879413e-01 7.37432e-12 1.21755e-10 3 3.158111846505786e-01 3.158111846498144e-01 7.64111e-13 1.76741e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 1.565443090692221e+00 1.565443090691511e+00 7.09655e-13 9.65683e-11 2 1.145703029397890e+00 1.145703029383519e+00 1.43705e-11 5.93523e-11 3 -2.316149036015462e+00 -2.316149036047350e+00 3.18878e-11 4.51874e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 4.925168534709938e-01 4.925168534739714e-01 2.97762e-12 2.88546e-11 2 3.496651789356081e-01 3.496651789352810e-01 3.27072e-13 1.80262e-11 3 -6.869878658863584e-01 -6.869878658854295e-01 9.28924e-13 9.39426e-12 ----------------------------------------------------------------------------------------------------- 15 Pd 1 8.501217249192933e-01 8.501217249125916e-01 6.70164e-12 7.45808e-11 2 -2.323758060087577e+00 -2.323758060096603e+00 9.02611e-12 1.04827e-10 3 -1.810537272770324e+00 -1.810537272790237e+00 1.99134e-11 1.65437e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.468904425091842e+00 -1.468904425083005e+00 8.83738e-12 3.26541e-11 2 1.565270110149173e+00 1.565270110150234e+00 1.06137e-12 9.89486e-11 3 7.069693051503376e-01 7.069693051556403e-01 5.30265e-12 4.06183e-11 ----------------------------------------------------------------------------------------------------- 17 Pt 1 1.070723253800976e+00 1.070723253796005e+00 4.97113e-12 1.92711e-09 * 2 1.123553345498818e+00 1.123553345491541e+00 7.27618e-12 1.13568e-10 3 -5.461225245170571e-01 -5.461225245190361e-01 1.97897e-12 3.24586e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 7.700086165818156e-01 7.700086165866794e-01 4.86378e-12 3.68808e-11 2 -3.730595484516279e+00 -3.730595484522639e+00 6.36069e-12 7.75331e-11 3 2.981530231099277e+00 2.981530231111600e+00 1.23226e-11 6.36771e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 -9.996304728656010e-01 -9.996304728614657e-01 4.13536e-12 7.66267e-11 2 -1.748138235380198e+00 -1.748138235375785e+00 4.41269e-12 9.62099e-11 3 -3.800121004388325e-01 -3.800121004027938e-01 3.60387e-11 4.59175e-11 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -4.581420122803453e-01 -4.581420122789507e-01 1.39455e-12 1.58447e-09 * 2 2.825635842421860e-01 2.825635842380801e-01 4.10594e-12 2.78495e-10 3 1.488859336119097e-01 1.488859336131514e-01 1.24173e-12 6.50609e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -5.649024036849187e+00 -5.649024036851049e+00 1.86251e-12 6.66853e-11 2 -2.611931039669951e-01 -2.611931040384167e-01 7.14216e-11 9.92673e-11 3 7.466273030931035e+00 7.466273030925352e+00 5.68257e-12 1.12288e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 6.834256075914583e-01 6.834256076085573e-01 1.70990e-11 5.61277e-11 2 4.542100426383563e-01 4.542100426355830e-01 2.77334e-12 4.12093e-11 3 9.000803003589214e-01 9.000803003784469e-01 1.95255e-11 1.03282e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.108703857199301e+00 -1.108703857206055e+00 6.75415e-12 5.65790e-11 2 9.725870045414549e-01 9.725870045323732e-01 9.08162e-12 8.98333e-11 3 -1.005768159747831e+00 -1.005768159783303e+00 3.54718e-11 2.04602e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 2.569682398125313e+00 2.569682398160534e+00 3.52212e-11 1.23563e-11 2 7.464009814133921e-01 7.464009814122474e-01 1.14464e-12 4.89508e-11 3 -4.052144451600181e-01 -4.052144451650584e-01 5.04025e-12 6.11174e-11 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.214696833769332e+00 -1.214696833757557e+00 1.17750e-11 7.50116e-11 2 1.918198813699448e+00 1.918198813708184e+00 8.73568e-12 8.26230e-11 3 7.217588515897799e-01 7.217588515139940e-01 7.57859e-11 6.59458e-10 * ----------------------------------------------------------------------------------------------------- 26 Pd 1 -2.717099775829250e+00 -2.717099775833408e+00 4.15845e-12 6.64802e-12 2 2.224241132030941e+00 2.224241132035262e+00 4.32099e-12 1.61045e-11 3 3.997293961412858e-01 3.997293961439997e-01 2.71388e-12 1.98801e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -8.845430666283080e-01 -8.845430666466380e-01 1.83300e-11 7.96070e-11 2 9.421909554498509e-01 9.421909554500271e-01 1.76192e-13 3.23522e-11 3 -3.669005727230815e-01 -3.669005727216548e-01 1.42669e-12 1.00177e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 1.001762812609362e+00 1.001762812606410e+00 2.95142e-12 1.08157e-10 2 -8.264123214862077e-01 -8.264123214804820e-01 5.72564e-12 7.18802e-11 3 -9.009776362834695e-01 -9.009776362857878e-01 2.31826e-12 3.32117e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 4.197743933324907e+00 4.197743933358899e+00 3.39915e-11 7.30473e-11 2 -2.260124826026601e+00 -2.260124826016136e+00 1.04650e-11 2.30087e-11 3 2.653249412477098e+00 2.653249412479232e+00 2.13429e-12 4.70362e-11 ----------------------------------------------------------------------------------------------------- 30 Al 1 6.908858679807004e-01 6.908858679924110e-01 1.17106e-11 8.97984e-11 2 3.736137318822505e+00 3.736137318821892e+00 6.12843e-13 1.36686e-11 3 -7.986973966059349e-01 -7.986973965916513e-01 1.42836e-11 1.44708e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 3.413114091541693e+00 3.413114091533758e+00 7.93499e-12 1.09342e-10 2 -6.897532380309612e+00 -6.897532380321954e+00 1.23421e-11 5.01954e-11 3 2.133032282244901e+00 2.133032282244318e+00 5.83089e-13 2.20479e-10 ----------------------------------------------------------------------------------------------------- 32 Au 1 -4.392760768473557e+00 -4.392760768468777e+00 4.78018e-12 5.90239e-11 2 4.397173440840136e+00 4.397173440839658e+00 4.77840e-13 1.86695e-11 3 8.886963491307955e-01 8.886963491382840e-01 7.48845e-12 1.31005e-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 dicontinuities. Maximum error obtained for particle = 6, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.27346e-09 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.89458e-09 Machine precision = 2.22045e-16 Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 4.89458e-09 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.