!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 Supported species : Cd Hg S Se Te Zn 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 = Cd | a0 = 4.51799964905 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 7.127976052268723e-01 7.127976052291224e-01 2.25009e-12 3.05589e-12 2 -1.264065544804942e-02 -1.264065544716809e-02 8.81325e-13 8.58175e-13 3 9.019840670517407e-02 9.019840670507046e-02 1.03612e-13 2.39575e-12 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -4.706469754107981e-01 -4.706469754107664e-01 3.16414e-14 1.37779e-13 2 1.921692103252175e-01 1.921692103243859e-01 8.31613e-13 6.60699e-12 3 9.265520547665749e-01 9.265520547658136e-01 7.61280e-13 1.52304e-11 ----------------------------------------------------------------------------------------------------- 3 Cd 1 1.401378639245156e-01 1.401378639254697e-01 9.54153e-13 1.63987e-11 2 2.352594563782205e-01 2.352594563788777e-01 6.57169e-13 7.23302e-12 3 -1.100815395526904e+00 -1.100815395527343e+00 4.39648e-13 1.53157e-11 ----------------------------------------------------------------------------------------------------- 4 Cd 1 7.939051137284310e-01 7.939051137273245e-01 1.10645e-12 1.92668e-11 2 1.359669144555657e-01 1.359669144554489e-01 1.16768e-13 1.21761e-11 3 7.269159639056096e-01 7.269159639054387e-01 1.70974e-13 4.17288e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 2.647790621834122e-01 2.647790621834569e-01 4.46310e-14 1.26510e-12 2 3.654923363362376e-01 3.654923363364878e-01 2.50189e-13 2.43972e-13 3 5.536902642166019e-01 5.536902642167200e-01 1.18017e-13 6.51634e-12 ----------------------------------------------------------------------------------------------------- 6 Cd 1 -6.852490603461097e-01 -6.852490603467042e-01 5.94524e-13 1.70752e-13 2 9.174282366427064e-02 9.174282366462912e-02 3.58477e-13 2.87487e-12 3 5.241922654312406e-01 5.241922654315009e-01 2.60236e-13 1.13481e-11 ----------------------------------------------------------------------------------------------------- 7 Cd 1 8.046196960305799e-01 8.046196960291991e-01 1.38078e-12 2.60802e-12 2 -1.846428119565849e+00 -1.846428119565874e+00 2.42029e-14 4.05831e-12 3 -2.414371824443933e+00 -2.414371824442788e+00 1.14531e-12 1.04894e-11 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -1.738253864351569e+00 -1.738253864351328e+00 2.41140e-13 1.08373e-11 2 -9.212147643426266e-01 -9.212147643432580e-01 6.31384e-13 1.97586e-12 3 -1.175881870270421e+00 -1.175881870270147e+00 2.74891e-13 1.99418e-12 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -2.609923293565569e-01 -2.609923293568041e-01 2.47191e-13 6.84935e-12 2 -7.474093398665139e-01 -7.474093398661842e-01 3.29736e-13 3.88278e-12 3 -1.160774470262936e+00 -1.160774470264252e+00 1.31650e-12 2.76956e-12 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.124097709921741e+00 -1.124097709921975e+00 2.34257e-13 1.58229e-12 2 9.895001694897636e-01 9.895001694894476e-01 3.15969e-13 4.35330e-12 3 -1.084884254839123e+00 -1.084884254836680e+00 2.44249e-12 5.48761e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -7.937072861007061e-01 -7.937072861005053e-01 2.00728e-13 9.81748e-12 2 -2.028505417328326e+00 -2.028505417329344e+00 1.01830e-12 1.22276e-11 3 1.215672652218535e+00 1.215672652215045e+00 3.49032e-12 1.48603e-11 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -1.389158912204888e-01 -1.389158912173618e-01 3.12708e-12 9.47684e-12 2 1.143157175101405e+00 1.143157175101701e+00 2.96208e-13 2.96629e-12 3 4.408478044633617e-01 4.408478044637392e-01 3.77531e-13 7.12208e-14 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -3.716065254549915e-01 -3.716065254537941e-01 1.19732e-12 8.80040e-12 2 -2.098213456405013e+00 -2.098213456405930e+00 9.16600e-13 8.62732e-12 3 -3.506867866643230e+00 -3.506867866645632e+00 2.40208e-12 2.47447e-12 ----------------------------------------------------------------------------------------------------- 14 Cd 1 5.888355789307086e-01 5.888355789322568e-01 1.54821e-12 1.29741e-12 2 6.921633329608076e-01 6.921633329604424e-01 3.65152e-13 5.69322e-13 3 -3.311223004382827e-01 -3.311223004395175e-01 1.23485e-12 3.67212e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 3.180541795260865e+00 3.180541795260785e+00 7.94920e-14 3.06155e-12 2 -5.581285848355296e-01 -5.581285848340709e-01 1.45872e-12 2.15861e-12 3 7.623765225925084e-01 7.623765225936987e-01 1.19027e-12 2.33251e-11 ----------------------------------------------------------------------------------------------------- 16 Cd 1 4.255435509634946e-01 4.255435509651314e-01 1.63680e-12 2.81297e-12 2 3.092647126951628e+00 3.092647126951240e+00 3.88134e-13 8.62244e-12 3 1.584251705779122e+00 1.584251705779792e+00 6.69909e-13 1.41338e-11 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -7.594832349463074e-01 -7.594832349455779e-01 7.29528e-13 1.39555e-12 2 -2.602004971231238e-02 -2.602004971480704e-02 2.49465e-12 4.88189e-12 3 -3.913915175032852e-01 -3.913915175027438e-01 5.41456e-13 3.40178e-12 ----------------------------------------------------------------------------------------------------- 18 Cd 1 1.944182075105440e-01 1.944182075133641e-01 2.82013e-12 5.68304e-12 2 1.311026103844847e+00 1.311026103843930e+00 9.17266e-13 2.26565e-11 3 3.767150123871243e-01 3.767150123870736e-01 5.07372e-14 6.57407e-12 ----------------------------------------------------------------------------------------------------- 19 Cd 1 8.861618188586803e-01 8.861618188589411e-01 2.60791e-13 1.23780e-11 2 5.048894777982934e-01 5.048894778004279e-01 2.13451e-12 2.15816e-12 3 3.324469579822693e-01 3.324469579835706e-01 1.30135e-12 6.98219e-13 ----------------------------------------------------------------------------------------------------- 20 Cd 1 6.343876678221002e-01 6.343876678226159e-01 5.15699e-13 4.06530e-12 2 2.392623459477326e-01 2.392623459483180e-01 5.85393e-13 1.01077e-11 3 -3.841411953742019e-01 -3.841411953760215e-01 1.81966e-12 3.02558e-12 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -1.925699405392912e+00 -1.925699405393126e+00 2.14051e-13 6.46150e-12 2 -7.741877889991376e-01 -7.741877890013408e-01 2.20313e-12 7.25542e-12 3 1.384832748245062e+00 1.384832748246226e+00 1.16396e-12 1.38400e-12 ----------------------------------------------------------------------------------------------------- 22 Cd 1 1.399124141708581e+00 1.399124141709491e+00 9.09939e-13 1.29821e-11 2 2.314585417279968e+00 2.314585417281029e+00 1.06137e-12 1.59304e-11 3 2.063637479454999e+00 2.063637479455042e+00 4.30767e-14 3.26050e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -5.337952827115801e-01 -5.337952827105865e-01 9.93539e-13 3.47111e-12 2 5.154064842922312e-01 5.154064842910175e-01 1.21370e-12 9.46965e-12 3 -3.145590004907786e-01 -3.145590004903094e-01 4.69180e-13 2.20191e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 -1.097122880479058e-01 -1.097122880471300e-01 7.75768e-13 3.87232e-12 2 1.156742241157324e-01 1.156742241148751e-01 8.57273e-13 1.46738e-11 3 -9.399550536489789e-01 -9.399550536481917e-01 7.87259e-13 7.75602e-12 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -4.147448672792046e-01 -4.147448672788566e-01 3.47999e-13 1.23273e-11 2 -1.222213145944373e+00 -1.222213145946628e+00 2.25509e-12 2.57239e-12 3 -1.675413101870382e-01 -1.675413101861837e-01 8.54539e-13 2.57709e-11 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.481716113771999e-02 1.481716113695374e-02 7.66250e-13 1.28543e-12 2 1.275372387566326e+00 1.275372387566767e+00 4.41425e-13 1.11959e-11 3 -1.363743978265148e+00 -1.363743978266126e+00 9.77662e-13 9.48064e-12 ----------------------------------------------------------------------------------------------------- 27 Cd 1 8.576103004093732e-01 8.576103004095262e-01 1.52989e-13 8.22298e-12 2 -2.588663906353867e+00 -2.588663906352841e+00 1.02629e-12 1.97335e-11 3 9.794408824071144e-01 9.794408824073187e-01 2.04392e-13 7.66642e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -1.383953424138815e+00 -1.383953424138030e+00 7.85816e-13 4.56257e-12 2 1.042343726440647e+00 1.042343726440201e+00 4.46310e-13 1.42819e-12 3 3.802038880310208e-01 3.802038880284515e-01 2.56928e-12 7.35145e-12 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -1.000740323839210e+00 -1.000740323841236e+00 2.02616e-12 7.25930e-12 2 -1.456948116103797e+00 -1.456948116104833e+00 1.03539e-12 1.20062e-11 3 1.420354732457662e+00 1.420354732458045e+00 3.83249e-13 2.32570e-12 ----------------------------------------------------------------------------------------------------- 30 Cd 1 1.204698153349414e-01 1.204698153381339e-01 3.19246e-12 3.57130e-12 2 9.571586672711071e-01 9.571586672723478e-01 1.24067e-12 9.72955e-12 3 -5.343347312370029e-01 -5.343347312349958e-01 2.00717e-12 1.54846e-11 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -2.273377375468065e-01 -2.273377375488219e-01 2.01536e-12 4.45652e-12 2 -1.169706697036153e+00 -1.169706697036963e+00 8.10685e-13 4.36917e-12 3 6.836343673816664e-01 6.836343673816820e-01 1.56541e-14 9.96836e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 9.207868270348840e-01 9.207868270346128e-01 2.71227e-13 1.42156e-11 2 2.364626617215452e-01 2.364626617222638e-01 7.18564e-13 1.41614e-12 3 4.244210607056176e-01 4.244210607052132e-01 4.04454e-13 1.28730e-11 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 9.58743e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Hg | a0 = 4.6159992218 | (Configuration in file "config-Hg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hg 1 -1.340690941461715e+00 -1.340690941461633e+00 8.21565e-14 2.05391e-13 2 -1.025985380464049e+00 -1.025985380464262e+00 2.12719e-13 1.31295e-12 3 -9.345821097521519e-01 -9.345821097522713e-01 1.19349e-13 5.19473e-13 ----------------------------------------------------------------------------------------------------- 2 Hg 1 1.652386662053063e+00 1.652386662053161e+00 9.79217e-14 2.36744e-12 2 1.389000343636148e+00 1.389000343636173e+00 2.44249e-14 2.26774e-12 3 -1.226946272478544e+00 -1.226946272477967e+00 5.76872e-13 2.86948e-12 ----------------------------------------------------------------------------------------------------- 3 Hg 1 1.245248746848267e+00 1.245248746847405e+00 8.62421e-13 2.38654e-12 2 -7.616404797525773e-01 -7.616404797522396e-01 3.37730e-13 5.83444e-12 3 1.301104325823744e+00 1.301104325823892e+00 1.47660e-13 1.50280e-12 ----------------------------------------------------------------------------------------------------- 4 Hg 1 -9.356900952577665e-01 -9.356900952578399e-01 7.33857e-14 2.11942e-13 2 1.052583407489780e+00 1.052583407489356e+00 4.23661e-13 5.21694e-12 3 1.182036301683224e+00 1.182036301683315e+00 9.10383e-14 2.84528e-12 ----------------------------------------------------------------------------------------------------- 5 Hg 1 -1.749535598140936e-02 -1.749535598139495e-02 1.44121e-14 4.38961e-13 2 7.306965255497810e-01 7.306965255497220e-01 5.90639e-14 2.16660e-12 3 7.015553961391567e-01 7.015553961389973e-01 1.59428e-13 1.14042e-12 ----------------------------------------------------------------------------------------------------- 6 Hg 1 -6.449922281925384e-01 -6.449922281924616e-01 7.68274e-14 1.15474e-12 2 -4.503024435835978e-02 -4.503024435812469e-02 2.35090e-13 1.44407e-12 3 2.936765858497344e-01 2.936765858503761e-01 6.41653e-13 3.91986e-12 ----------------------------------------------------------------------------------------------------- 7 Hg 1 -5.078897615187642e-01 -5.078897615188016e-01 3.74145e-14 3.34754e-12 2 2.463576962906309e-01 2.463576962910316e-01 4.00735e-13 2.80337e-12 3 -4.882467335584301e-02 -4.882467335559756e-02 2.45449e-13 2.69032e-11 * ----------------------------------------------------------------------------------------------------- 8 Hg 1 5.121931238200301e-01 5.121931238203608e-01 3.30624e-13 2.20657e-12 2 -1.760608965172048e+00 -1.760608965171277e+00 7.71161e-13 8.46212e-13 3 -3.384862344480946e-01 -3.384862344485556e-01 4.60965e-13 6.95627e-11 * ----------------------------------------------------------------------------------------------------- 9 Hg 1 9.146420330128156e-02 9.146420330162493e-02 3.43364e-13 1.75290e-13 2 -4.575430616232073e-01 -4.575430616231785e-01 2.88103e-14 5.27745e-13 3 5.106326750071947e-01 5.106326750071791e-01 1.55431e-14 1.28753e-12 ----------------------------------------------------------------------------------------------------- 10 Hg 1 -3.099673128882906e-01 -3.099673128886655e-01 3.74922e-13 3.42176e-12 2 1.387325746524664e+00 1.387325746524645e+00 1.90958e-14 1.19529e-11 3 -8.578392807165739e-01 -8.578392807163816e-01 1.92291e-13 2.75224e-13 ----------------------------------------------------------------------------------------------------- 11 Hg 1 -3.149153054140320e+00 -3.149153054141108e+00 7.87370e-13 1.80922e-12 2 -1.857979912881496e+00 -1.857979912881514e+00 1.82077e-14 6.60250e-12 3 2.216967537195770e+00 2.216967537196217e+00 4.47198e-13 2.85105e-12 ----------------------------------------------------------------------------------------------------- 12 Hg 1 2.133746054360095e-01 2.133746054365568e-01 5.47284e-13 1.31098e-12 2 6.296647456376461e-02 6.296647456375072e-02 1.38917e-14 4.33695e-13 3 -4.995438433697938e-01 -4.995438433698825e-01 8.86513e-14 3.45918e-12 ----------------------------------------------------------------------------------------------------- 13 Hg 1 5.911732080515429e-01 5.911732080521044e-01 5.61440e-13 4.39160e-12 2 -1.534546282819278e+00 -1.534546282819281e+00 2.44249e-15 1.90181e-12 3 -2.113190207427736e+00 -2.113190207427611e+00 1.24789e-13 1.28830e-12 ----------------------------------------------------------------------------------------------------- 14 Hg 1 9.149397026171121e-01 9.149397026174392e-01 3.27072e-13 8.60312e-13 2 9.419601739628924e-01 9.419601739627572e-01 1.35225e-13 2.05280e-12 3 -8.853016648829692e-04 -8.853016648817996e-04 1.16964e-15 7.32040e-14 ----------------------------------------------------------------------------------------------------- 15 Hg 1 1.122189344029609e+00 1.122189344029460e+00 1.48770e-13 5.65392e-12 2 -7.365329548356834e-01 -7.365329548353947e-01 2.88658e-13 1.48859e-12 3 -1.195869183425295e+00 -1.195869183425423e+00 1.28564e-13 1.90781e-12 ----------------------------------------------------------------------------------------------------- 16 Hg 1 1.175495564927399e+00 1.175495564927626e+00 2.26485e-13 2.01061e-12 2 2.109443492346983e+00 2.109443492346514e+00 4.69402e-13 9.56568e-13 3 9.602253951093960e-02 9.602253951121269e-02 2.73087e-13 5.05804e-12 ----------------------------------------------------------------------------------------------------- 17 Hg 1 5.746702232530585e-01 5.746702232533842e-01 3.25739e-13 6.00453e-12 2 5.746302272255044e-01 5.746302272256564e-01 1.51990e-13 4.21452e-12 3 3.721255825854864e-02 3.721255825897157e-02 4.22933e-13 2.60569e-12 ----------------------------------------------------------------------------------------------------- 18 Hg 1 -3.654225101990610e+00 -3.654225101989619e+00 9.91651e-13 1.52145e-10 * 2 -2.250709083344232e-01 -2.250709083336549e-01 7.68302e-13 2.34043e-12 3 -4.649473935989717e+00 -4.649473935987643e+00 2.07390e-12 4.30163e-11 * ----------------------------------------------------------------------------------------------------- 19 Hg 1 -9.515904649179807e-01 -9.515904649174669e-01 5.13811e-13 1.13642e-12 2 -5.721510450141997e-01 -5.721510450143358e-01 1.36113e-13 9.25704e-13 3 4.608116745856119e-01 4.608116745863038e-01 6.91947e-13 2.15594e-12 ----------------------------------------------------------------------------------------------------- 20 Hg 1 -7.823112977012709e-01 -7.823112977011337e-01 1.37224e-13 1.02873e-12 2 -1.425523359236364e+00 -1.425523359236569e+00 2.04725e-13 4.05009e-13 3 9.150557174751600e-01 9.150557174746550e-01 5.05040e-13 4.18920e-12 ----------------------------------------------------------------------------------------------------- 21 Hg 1 4.036212633852100e-01 4.036212633860961e-01 8.86013e-13 2.19813e-12 2 -1.529932815522614e+00 -1.529932815522774e+00 1.60316e-13 6.24856e-12 3 -1.851484957577300e+00 -1.851484957575744e+00 1.55564e-12 2.85527e-12 ----------------------------------------------------------------------------------------------------- 22 Hg 1 1.382041560907000e+00 1.382041560906038e+00 9.62563e-13 4.72622e-12 2 -8.278515922195699e-01 -8.278515922198384e-01 2.68452e-13 7.50067e-13 3 -2.444322088925281e+00 -2.444322088925388e+00 1.06581e-13 4.68381e-12 ----------------------------------------------------------------------------------------------------- 23 Hg 1 4.703132703131328e-01 4.703132703130976e-01 3.52496e-14 3.07804e-12 2 -9.949440974026577e-01 -9.949440974021442e-01 5.13478e-13 1.68754e-12 3 1.341507118444408e+00 1.341507118444409e+00 1.77636e-15 1.23324e-12 ----------------------------------------------------------------------------------------------------- 24 Hg 1 2.448656851325577e+00 2.448656851325704e+00 1.27454e-13 1.75548e-12 2 -1.524292953410161e+00 -1.524292953409972e+00 1.88738e-13 1.24012e-12 3 4.945016351136100e+00 4.945016351136734e+00 6.33271e-13 4.49507e-12 ----------------------------------------------------------------------------------------------------- 25 Hg 1 -1.302250177023109e+00 -1.302250177022685e+00 4.23217e-13 8.17302e-12 2 -1.727577150465101e+00 -1.727577150464307e+00 7.93587e-13 4.21241e-12 3 -3.152415790684646e+00 -3.152415790684133e+00 5.13367e-13 1.84253e-12 ----------------------------------------------------------------------------------------------------- 26 Hg 1 1.130535562949110e+00 1.130535562949096e+00 1.35447e-14 2.46625e-12 2 1.331927708289468e+00 1.331927708289864e+00 3.96350e-13 2.98805e-12 3 -1.584570538584395e+00 -1.584570538585579e+00 1.18350e-12 5.53779e-12 ----------------------------------------------------------------------------------------------------- 27 Hg 1 9.700090738824568e-01 9.700090738812831e-01 1.17373e-12 7.38704e-11 * 2 3.407833338521347e-01 3.407833338518410e-01 2.93765e-13 8.92009e-13 3 2.527973770054449e+00 2.527973770054684e+00 2.34923e-13 2.93188e-12 ----------------------------------------------------------------------------------------------------- 28 Hg 1 -1.304226115456957e+00 -1.304226115456593e+00 3.63931e-13 2.59615e-12 2 2.502658549482094e+00 2.502658549482286e+00 1.91402e-13 3.61355e-12 3 2.485172671151830e+00 2.485172671152088e+00 2.58016e-13 2.16671e-12 ----------------------------------------------------------------------------------------------------- 29 Hg 1 -2.177903613263388e+00 -2.177903613263889e+00 5.00933e-13 3.49765e-12 2 1.495062755322531e+00 1.495062755322314e+00 2.16938e-13 1.31672e-12 3 -8.521592199289680e-01 -8.521592199287976e-01 1.70419e-13 8.35110e-13 ----------------------------------------------------------------------------------------------------- 30 Hg 1 7.409758403034299e-01 7.409758403033025e-01 1.27343e-13 1.28331e-12 2 1.040963839929606e+00 1.040963839929764e+00 1.58096e-13 1.13998e-12 3 3.133150967684281e-01 3.133150967677263e-01 7.01772e-13 2.40885e-12 ----------------------------------------------------------------------------------------------------- 31 Hg 1 2.217280309685185e+00 2.217280309684039e+00 1.14664e-12 5.88862e-13 2 1.192705200561474e+00 1.192705200561644e+00 1.69864e-13 3.89377e-12 3 2.353537326035728e+00 2.353537326036179e+00 4.51195e-13 1.22435e-12 ----------------------------------------------------------------------------------------------------- 32 Hg 1 -7.781835972943578e-01 -7.781835972958352e-01 1.47737e-12 6.26166e-12 2 6.081457284843319e-01 6.081457284842129e-01 1.19016e-13 2.30371e-12 3 6.899599320919325e-02 6.899599320888709e-02 3.06158e-13 1.14826e-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 = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 1.13653e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = S | a0 = 4.68600082397 | (Configuration in file "config-S.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 1.792090680493235e-02 1.792090680500420e-02 7.18488e-14 1.34927e-10 * 2 4.356716872135366e-01 4.356716872134784e-01 5.82312e-14 3.86169e-12 3 9.227807044117117e-02 9.227807044336063e-02 2.18946e-12 9.37488e-12 ----------------------------------------------------------------------------------------------------- 2 S 1 2.235202118880550e+00 2.235202118883366e+00 2.81597e-12 3.10831e-11 2 -1.138751650058984e+00 -1.138751650060542e+00 1.55764e-12 1.09168e-11 3 -1.304167928681597e+00 -1.304167928679236e+00 2.36078e-12 1.35774e-11 ----------------------------------------------------------------------------------------------------- 3 S 1 7.217221104298123e-01 7.217221104234545e-01 6.35780e-12 9.68048e-12 2 2.444900734212934e-01 2.444900734232945e-01 2.00109e-12 2.18203e-11 3 1.994795731230146e+00 1.994795731227369e+00 2.77711e-12 4.04832e-12 ----------------------------------------------------------------------------------------------------- 4 S 1 -2.007847435261239e+00 -2.007847435259783e+00 1.45528e-12 7.42695e-12 2 -3.240428726884486e+00 -3.240428726881564e+00 2.92122e-12 1.09130e-11 3 1.495915864502507e+00 1.495915864502481e+00 2.62013e-14 1.36511e-11 ----------------------------------------------------------------------------------------------------- 5 S 1 3.948161649685296e-01 3.948161649656600e-01 2.86965e-12 1.37513e-11 2 2.025744106972653e+00 2.025744106971721e+00 9.32143e-13 1.77498e-11 3 1.901080000714991e+00 1.901080000717615e+00 2.62412e-12 3.40683e-12 ----------------------------------------------------------------------------------------------------- 6 S 1 6.811392362145249e-01 6.811392362139542e-01 5.70655e-13 1.53665e-11 2 -2.015439945476574e+00 -2.015439945479169e+00 2.59570e-12 6.02718e-12 3 3.059919663565797e-01 3.059919663580080e-01 1.42825e-12 2.56124e-11 ----------------------------------------------------------------------------------------------------- 7 S 1 1.121645789112804e+00 1.121645789112312e+00 4.92495e-13 6.78169e-12 2 -4.608232796381232e-01 -4.608232796373156e-01 8.07632e-13 1.05505e-11 3 -3.136295903245845e+00 -3.136295903245245e+00 5.99520e-13 1.95692e-11 ----------------------------------------------------------------------------------------------------- 8 S 1 -2.071913457139214e+00 -2.071913457136210e+00 3.00426e-12 1.25917e-11 2 -1.354247919295834e+00 -1.354247919292005e+00 3.82872e-12 1.00138e-11 3 6.189305301520112e-01 6.189305301561681e-01 4.15690e-12 1.60125e-11 ----------------------------------------------------------------------------------------------------- 9 S 1 -2.612930535343842e+00 -2.612930535345798e+00 1.95577e-12 2.57407e-11 2 -2.990901594913553e-01 -2.990901594915131e-01 1.57818e-13 1.40653e-11 3 -2.127182384967988e+00 -2.127182384965254e+00 2.73381e-12 9.05276e-12 ----------------------------------------------------------------------------------------------------- 10 S 1 2.557112287309329e+00 2.557112287309935e+00 6.05294e-13 2.97415e-11 2 9.651653484543431e-01 9.651653484525493e-01 1.79379e-12 2.09186e-11 3 3.264302484479260e-01 3.264302484470533e-01 8.72746e-13 1.09240e-12 ----------------------------------------------------------------------------------------------------- 11 S 1 3.029434369895743e+00 3.029434369894541e+00 1.20171e-12 1.19371e-12 2 1.283254073158445e+00 1.283254073157427e+00 1.01785e-12 4.03078e-11 3 1.455814266211172e+00 1.455814266210405e+00 7.66942e-13 1.51572e-11 ----------------------------------------------------------------------------------------------------- 12 S 1 -1.134783076694322e+00 -1.134783076691440e+00 2.88281e-12 3.43436e-11 2 1.878490546747697e-01 1.878490546730596e-01 1.71010e-12 2.66921e-11 3 3.191957175845238e-01 3.191957175847361e-01 2.12275e-13 1.50154e-11 ----------------------------------------------------------------------------------------------------- 13 S 1 -1.293608876799777e+00 -1.293608876800852e+00 1.07492e-12 1.84337e-11 2 3.815746895986906e+00 3.815746895989070e+00 2.16449e-12 4.45111e-12 3 -1.385633960854164e+00 -1.385633960855373e+00 1.20925e-12 1.83027e-11 ----------------------------------------------------------------------------------------------------- 14 S 1 -1.633791182285145e+00 -1.633791182291351e+00 6.20548e-12 2.94100e-11 2 -1.938652639242397e+00 -1.938652639244088e+00 1.69065e-12 4.55702e-12 3 1.999205073690309e+00 1.999205073680364e+00 9.94493e-12 2.12463e-11 ----------------------------------------------------------------------------------------------------- 15 S 1 -5.234403242939911e-01 -5.234403242941110e-01 1.19904e-13 6.00198e-12 2 2.367773239123615e+00 2.367773239119500e+00 4.11493e-12 2.15916e-12 3 1.584977696576002e+00 1.584977696571505e+00 4.49663e-12 4.23451e-10 * ----------------------------------------------------------------------------------------------------- 16 S 1 1.636184199005384e+00 1.636184199005319e+00 6.46150e-14 9.97180e-12 2 -1.365464567568814e+00 -1.365464567567378e+00 1.43552e-12 1.26996e-11 3 -1.729202889431185e+00 -1.729202889435389e+00 4.20330e-12 5.56055e-11 ----------------------------------------------------------------------------------------------------- 17 S 1 2.411790471127202e+00 2.411790471122843e+00 4.35962e-12 1.10454e-11 2 2.658619036627887e+00 2.658619036628259e+00 3.72147e-13 5.34679e-11 3 5.674577379007271e-02 5.674577378970130e-02 3.71411e-13 5.33423e-12 ----------------------------------------------------------------------------------------------------- 18 S 1 -2.021724872045362e+00 -2.021724872042745e+00 2.61702e-12 1.49081e-11 2 -3.739035779933941e+00 -3.739035779950032e+00 1.60916e-11 1.93272e-11 3 -3.286393178895259e+00 -3.286393178896400e+00 1.14042e-12 2.82596e-11 ----------------------------------------------------------------------------------------------------- 19 S 1 -1.132124237855485e+00 -1.132124237855715e+00 2.30038e-13 3.60960e-11 2 -3.960451700029358e-01 -3.960451699994200e-01 3.51580e-12 2.73998e-11 3 -1.293902881593489e+00 -1.293902881589524e+00 3.96505e-12 1.31626e-11 ----------------------------------------------------------------------------------------------------- 20 S 1 1.397032534809503e+00 1.397032534811171e+00 1.66778e-12 8.99902e-12 2 -2.840736135035105e-01 -2.840736134996953e-01 3.81517e-12 2.58999e-11 3 -2.001539849920439e+00 -2.001539849917548e+00 2.89102e-12 1.91935e-11 ----------------------------------------------------------------------------------------------------- 21 S 1 -3.035024153803862e+00 -3.035024153809215e+00 5.35305e-12 1.95248e-11 2 1.911980893341050e-01 1.911980893324032e-01 1.70181e-12 8.30687e-11 3 2.288528906754790e+00 2.288528906750492e+00 4.29745e-12 1.56377e-11 ----------------------------------------------------------------------------------------------------- 22 S 1 1.862056966028607e+00 1.862056966030901e+00 2.29439e-12 1.00522e-11 2 9.973888514374055e-01 9.973888514306309e-01 6.77458e-12 1.70141e-11 3 -9.791542208164502e-01 -9.791542208201370e-01 3.68683e-12 3.37185e-11 ----------------------------------------------------------------------------------------------------- 23 S 1 -9.862298057825318e-01 -9.862298057831033e-01 5.71432e-13 1.07075e-11 2 -2.428262779225461e-01 -2.428262779161030e-01 6.44312e-12 3.84095e-11 3 -3.074490030678292e-01 -3.074490030692453e-01 1.41609e-12 1.99079e-11 ----------------------------------------------------------------------------------------------------- 24 S 1 1.159659035327358e+00 1.159659035329272e+00 1.91336e-12 1.31093e-11 2 -3.167096599851785e+00 -3.167096599849684e+00 2.10099e-12 6.14739e-11 3 3.837487405870557e+00 3.837487405873685e+00 3.12772e-12 7.51319e-11 ----------------------------------------------------------------------------------------------------- 25 S 1 -8.671141781910556e-01 -8.671141781827448e-01 8.31080e-12 4.38658e-11 2 9.548275494879861e-01 9.548275494834479e-01 4.53815e-12 6.38334e-12 3 1.429135762553226e+00 1.429135762543544e+00 9.68248e-12 1.09099e-10 * ----------------------------------------------------------------------------------------------------- 26 S 1 -5.579087022766376e-01 -5.579087022787771e-01 2.13951e-12 1.85375e-11 2 1.166624182048681e+00 1.166624182046878e+00 1.80300e-12 2.28682e-11 3 1.263162979044007e+00 1.263162979042241e+00 1.76592e-12 4.75493e-11 ----------------------------------------------------------------------------------------------------- 27 S 1 -2.268722404381657e+00 -2.268722404373828e+00 7.82929e-12 1.63021e-11 2 2.434433375728983e+00 2.434433375730954e+00 1.97087e-12 7.22089e-13 3 2.172764295597925e+00 2.172764295591718e+00 6.20703e-12 2.82676e-11 ----------------------------------------------------------------------------------------------------- 28 S 1 1.301134828986403e+00 1.301134828993267e+00 6.86429e-12 1.78799e-11 2 -1.122378493126469e+00 -1.122378493127277e+00 8.07798e-13 1.49480e-12 3 -9.323780379577008e-01 -9.323780379472909e-01 1.04099e-11 9.96950e-11 * ----------------------------------------------------------------------------------------------------- 29 S 1 2.441054099027368e+00 2.441054099034312e+00 6.94378e-12 3.63851e-11 2 2.286485034902713e+00 2.286485034903168e+00 4.55191e-13 3.31241e-10 * 3 -3.644602144113005e+00 -3.644602144128789e+00 1.57843e-11 5.14433e-11 ----------------------------------------------------------------------------------------------------- 30 S 1 -2.679040971560879e+00 -2.679040971558972e+00 1.90781e-12 2.33387e-11 2 -2.524087752609870e+00 -2.524087752607291e+00 2.57838e-12 9.15046e-12 3 -1.399998597337296e-01 -1.399998597321978e-01 1.53186e-12 9.50945e-12 ----------------------------------------------------------------------------------------------------- 31 S 1 1.000671188946613e+00 1.000671188948640e+00 2.02727e-12 1.51235e-11 2 2.154161813131383e+00 2.154161813121796e+00 9.58744e-12 3.36930e-11 3 -8.012348193697666e-02 -8.012348193977471e-02 2.79805e-12 2.43492e-11 ----------------------------------------------------------------------------------------------------- 32 S 1 8.576279068403401e-01 8.576279068416800e-01 1.33993e-12 1.75188e-11 2 -8.809898370970898e-01 -8.809898371027961e-01 5.70632e-12 9.12370e-12 3 -7.944145643022599e-01 -7.944145642974162e-01 4.84368e-12 3.84498e-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 = 31, direction = 3: |F_model - F_numer| error = ----------------------- = 3.49218e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Se | a0 = 4.78399848938 | (Configuration in file "config-Se.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Se 1 1.256193617422741e+00 1.256193617422449e+00 2.91545e-13 4.34586e-12 2 1.484093157983566e+00 1.484093157984216e+00 6.49480e-13 4.87588e-12 3 1.199722821802646e+00 1.199722821802721e+00 7.50511e-14 2.91100e-12 ----------------------------------------------------------------------------------------------------- 2 Se 1 -6.989937281400800e-01 -6.989937281408485e-01 7.68496e-13 1.43826e-11 2 7.070073431074101e-01 7.070073431059691e-01 1.44096e-12 5.71165e-12 3 1.472331701969818e+00 1.472331701969035e+00 7.82929e-13 1.17155e-11 ----------------------------------------------------------------------------------------------------- 3 Se 1 -1.193894108141173e+00 -1.193894108140489e+00 6.83675e-13 9.84923e-12 2 -1.765411590838184e+00 -1.765411590840505e+00 2.32081e-12 1.02409e-11 3 -3.351758719968902e+00 -3.351758719968306e+00 5.96412e-13 1.79572e-11 ----------------------------------------------------------------------------------------------------- 4 Se 1 1.623162007504279e+00 1.623162007507998e+00 3.71947e-12 1.18958e-11 2 6.196032156711201e-01 6.196032156675146e-01 3.60545e-12 1.72418e-11 3 -6.035857698181630e-01 -6.035857698146111e-01 3.55194e-12 1.98890e-11 ----------------------------------------------------------------------------------------------------- 5 Se 1 7.271582314584369e-01 7.271582314596592e-01 1.22224e-12 8.91953e-13 2 1.541746524177801e+00 1.541746524182234e+00 4.43312e-12 7.56661e-12 3 1.495349121234923e+00 1.495349121235015e+00 9.19265e-14 1.77436e-12 ----------------------------------------------------------------------------------------------------- 6 Se 1 -1.783635835653798e+00 -1.783635835652868e+00 9.30811e-13 6.05893e-12 2 6.818445561859674e-01 6.818445561830699e-01 2.89746e-12 8.66229e-12 3 7.849294040593950e-01 7.849294040581377e-01 1.25733e-12 1.00102e-11 ----------------------------------------------------------------------------------------------------- 7 Se 1 -1.103067596193750e+00 -1.103067596190985e+00 2.76490e-12 6.47260e-12 2 1.559430763590798e-01 1.559430763600148e-01 9.35002e-13 4.48205e-12 3 3.221248590881287e-01 3.221248590862105e-01 1.91824e-12 2.15273e-11 ----------------------------------------------------------------------------------------------------- 8 Se 1 1.577871639742503e+00 1.577871639746866e+00 4.36295e-12 6.64468e-12 2 2.398117512817712e+00 2.398117512835737e+00 1.80247e-11 1.50258e-11 3 -2.469469242351729e+00 -2.469469242349492e+00 2.23688e-12 1.62470e-11 ----------------------------------------------------------------------------------------------------- 9 Se 1 5.209876227410385e-01 5.209876227411084e-01 6.99441e-14 6.30029e-12 2 -1.370131442257607e+00 -1.370131442260777e+00 3.16991e-12 9.57678e-12 3 1.099766922488192e+00 1.099766922487866e+00 3.25739e-13 4.27547e-12 ----------------------------------------------------------------------------------------------------- 10 Se 1 9.634816323584694e-01 9.634816323518718e-01 6.59761e-12 3.35343e-12 2 -8.405840724069362e-01 -8.405840724065775e-01 3.58713e-13 6.60194e-12 3 1.286512505545582e+00 1.286512505545717e+00 1.34559e-13 7.42184e-12 ----------------------------------------------------------------------------------------------------- 11 Se 1 -1.775996721159827e+00 -1.775996721162521e+00 2.69340e-12 2.42379e-11 2 -9.394186332301319e-01 -9.394186332305152e-01 3.83360e-13 2.25140e-11 3 3.840107175189010e-01 3.840107175255532e-01 6.65218e-12 2.55971e-11 ----------------------------------------------------------------------------------------------------- 12 Se 1 1.389900454067992e+00 1.389900454064576e+00 3.41571e-12 5.85221e-12 2 -1.481444399848454e+00 -1.481444399849805e+00 1.35070e-12 4.35296e-12 3 7.585108159004357e-01 7.585108159038317e-01 3.39606e-12 1.68985e-11 ----------------------------------------------------------------------------------------------------- 13 Se 1 5.486988402337634e-01 5.486988402407478e-01 6.98441e-12 5.36649e-12 2 3.532411354604115e-01 3.532411354616171e-01 1.20565e-12 1.06756e-11 3 9.189747542511474e-01 9.189747542506074e-01 5.40012e-13 1.99131e-11 ----------------------------------------------------------------------------------------------------- 14 Se 1 -1.260647432066695e+00 -1.260647432065616e+00 1.07958e-12 9.96758e-12 2 -1.439182983109279e+00 -1.439182983109424e+00 1.44551e-13 4.22546e-11 3 1.246622383816931e+00 1.246622383818317e+00 1.38600e-12 5.07305e-12 ----------------------------------------------------------------------------------------------------- 15 Se 1 -1.267879363843143e+00 -1.267879363846733e+00 3.58957e-12 1.29368e-11 2 -3.640450972002788e-01 -3.640450971998693e-01 4.09506e-13 1.49505e-10 * 3 -5.816674555019096e-01 -5.816674555036446e-01 1.73506e-12 4.54254e-11 ----------------------------------------------------------------------------------------------------- 16 Se 1 6.296590098823640e-01 6.296590098844959e-01 2.13185e-12 5.45186e-12 2 2.497691631941749e-02 2.497691632062744e-02 1.20995e-12 1.49369e-11 3 -1.969820865670761e+00 -1.969820865670131e+00 6.29941e-13 1.63181e-11 ----------------------------------------------------------------------------------------------------- 17 Se 1 -7.489238456872415e-01 -7.489238456843555e-01 2.88591e-12 9.59954e-12 2 3.634262209597012e-01 3.634262209578232e-01 1.87805e-12 5.75040e-12 3 1.195278752070511e+00 1.195278752073285e+00 2.77378e-12 4.96456e-11 ----------------------------------------------------------------------------------------------------- 18 Se 1 -1.067037696437821e+00 -1.067037696444008e+00 6.18638e-12 1.33553e-11 2 4.739166550806731e+00 4.739166550808750e+00 2.01883e-12 3.84643e-11 3 2.845374705575511e+00 2.845374705576937e+00 1.42597e-12 8.31246e-12 ----------------------------------------------------------------------------------------------------- 19 Se 1 -1.652469922139619e-01 -1.652469922131576e-01 8.04301e-13 2.48654e-12 2 1.747212026138021e+00 1.747212026137712e+00 3.09086e-13 1.30020e-11 3 -1.842749808769195e+00 -1.842749808768359e+00 8.36220e-13 8.54095e-12 ----------------------------------------------------------------------------------------------------- 20 Se 1 2.405174746117882e+00 2.405174746117990e+00 1.08358e-13 4.20197e-12 2 3.810660749855161e-01 3.810660749830392e-01 2.47696e-12 3.74916e-11 3 -2.188256430788368e+00 -2.188256430788549e+00 1.81632e-13 8.85558e-12 ----------------------------------------------------------------------------------------------------- 21 Se 1 1.620145120130972e+00 1.620145120132199e+00 1.22768e-12 4.89853e-12 2 -2.219698016037810e+00 -2.219698016033519e+00 4.29079e-12 8.91598e-12 3 2.626574331194676e+00 2.626574331198767e+00 4.09051e-12 1.16520e-11 ----------------------------------------------------------------------------------------------------- 22 Se 1 1.693482691338102e-01 1.693482691297243e-01 4.08595e-12 1.12339e-10 * 2 4.792882035705401e-01 4.792882035736247e-01 3.08459e-12 1.39333e-11 3 -2.583749218072044e-01 -2.583749218051076e-01 2.09682e-12 3.01092e-11 ----------------------------------------------------------------------------------------------------- 23 Se 1 -4.841077008422763e-01 -4.841077008424659e-01 1.89571e-13 2.97984e-12 2 6.220723931642670e-01 6.220723931629327e-01 1.33427e-12 5.20528e-12 3 -9.377904211892389e-01 -9.377904211887661e-01 4.72844e-13 5.66130e-11 ----------------------------------------------------------------------------------------------------- 24 Se 1 -1.694014116542480e+00 -1.694014116543785e+00 1.30496e-12 2.96805e-11 2 8.340201940359858e-02 8.340201940382895e-02 2.30371e-13 2.44349e-12 3 -5.989613846031334e-01 -5.989613846200496e-01 1.69161e-11 9.18421e-12 ----------------------------------------------------------------------------------------------------- 25 Se 1 2.441688001808689e+00 2.441688001813199e+00 4.50973e-12 1.96336e-11 2 6.794445803842613e-01 6.794445803860039e-01 1.74261e-12 2.40248e-11 3 5.351870366702455e-01 5.351870366724022e-01 2.15672e-12 5.01799e-12 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.811720998120837e+00 -1.811720998120504e+00 3.33511e-13 2.04683e-11 2 -1.096213505094983e+00 -1.096213505094333e+00 6.49258e-13 1.49791e-11 3 1.482548642649097e+00 1.482548642646854e+00 2.24287e-12 1.53477e-11 ----------------------------------------------------------------------------------------------------- 27 Se 1 1.410095188405684e-01 1.410095188417761e-01 1.20770e-12 5.86733e-11 2 -5.468892149090507e-02 -5.468892149403245e-02 3.12737e-12 4.54606e-11 3 -2.392422089296942e+00 -2.392422089297065e+00 1.23457e-13 3.63500e-11 ----------------------------------------------------------------------------------------------------- 28 Se 1 1.059974650596099e+00 1.059974650592017e+00 4.08207e-12 4.72689e-11 2 -1.475325130648896e+00 -1.475325130649075e+00 1.78746e-13 8.72982e-11 * 3 -1.645426657829803e+00 -1.645426657829799e+00 3.77476e-15 1.22149e-11 ----------------------------------------------------------------------------------------------------- 29 Se 1 -2.470932691994463e-01 -2.470932692067929e-01 7.34654e-12 1.36209e-11 2 -2.225516738027981e+00 -2.225516738025054e+00 2.92655e-12 9.89431e-12 3 1.686627895462227e+00 1.686627895462239e+00 1.19904e-14 5.34327e-10 * ----------------------------------------------------------------------------------------------------- 30 Se 1 -7.908103231356399e-01 -7.908103231386653e-01 3.02536e-12 2.00614e-11 2 -1.693232789478445e-01 -1.693232789471700e-01 6.74488e-13 1.97837e-11 3 1.606476417778808e-01 1.606476417771328e-01 7.48068e-13 4.18063e-12 ----------------------------------------------------------------------------------------------------- 31 Se 1 -3.979471970509523e-01 -3.979471970505384e-01 4.13836e-13 3.57215e-11 2 1.977579819339653e-01 1.977579819353353e-01 1.37004e-12 8.29750e-12 3 -5.778945969578337e-01 -5.778945969554030e-01 2.43072e-12 5.11113e-12 ----------------------------------------------------------------------------------------------------- 32 Se 1 -5.834364376104869e-01 -5.834364376116068e-01 1.11988e-12 1.73397e-11 2 -1.818425680289796e+00 -1.818425680288818e+00 9.77662e-13 1.06899e-10 * 3 -2.082916648523067e+00 -2.082916648521761e+00 1.30651e-12 1.16582e-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 = 27, direction = 2: |F_model - F_numer| error = ----------------------- = 5.71848e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Te | a0 = 5.14200019836 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 6.651721691439164e-01 6.651721691470882e-01 3.17180e-12 3.75089e-12 2 1.069584860384440e+00 1.069584860384651e+00 2.10720e-13 9.21830e-10 * 3 5.250400978988955e-01 5.250400979003528e-01 1.45728e-12 1.41727e-11 ----------------------------------------------------------------------------------------------------- 2 Te 1 8.403894702954454e-02 8.403894703073017e-02 1.18563e-12 1.00774e-11 2 2.517870626531461e-01 2.517870626510867e-01 2.05935e-12 7.34557e-12 3 1.695604547919580e+00 1.695604547918247e+00 1.33271e-12 3.71969e-12 ----------------------------------------------------------------------------------------------------- 3 Te 1 -5.058840585998897e-02 -5.058840586093023e-02 9.41261e-13 8.91653e-12 2 1.551291424214222e+00 1.551291424213175e+00 1.04672e-12 7.02172e-12 3 3.292363761991840e-01 3.292363761991389e-01 4.50751e-14 8.05178e-12 ----------------------------------------------------------------------------------------------------- 4 Te 1 -8.490079020991079e-02 -8.490079020695199e-02 2.95880e-12 5.02599e-12 2 -1.321047520240609e+00 -1.321047520236845e+00 3.76432e-12 1.10929e-11 3 -1.733223687051001e+00 -1.733223687051033e+00 3.21965e-14 1.39722e-11 ----------------------------------------------------------------------------------------------------- 5 Te 1 8.007728102527720e-02 8.007728102472711e-02 5.50088e-13 6.91894e-12 2 1.173629088744820e+00 1.173629088744894e+00 7.39409e-14 4.60676e-12 3 1.455994264822609e+00 1.455994264821408e+00 1.20082e-12 8.81606e-12 ----------------------------------------------------------------------------------------------------- 6 Te 1 -1.678838183666185e+00 -1.678838183666809e+00 6.24389e-13 1.17761e-11 2 5.944499627626792e-02 5.944499627703838e-02 7.70460e-13 3.00285e-12 3 1.460990212385841e+00 1.460990212385918e+00 7.68274e-14 2.83329e-12 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.163088272837919e+00 -1.163088272838249e+00 3.30402e-13 1.53344e-12 2 1.397694206079141e+00 1.397694206081118e+00 1.97709e-12 1.21645e-11 3 -3.389475165968318e-01 -3.389475165960443e-01 7.87481e-13 1.61935e-11 ----------------------------------------------------------------------------------------------------- 8 Te 1 3.837033641298906e-02 3.837033641182946e-02 1.15959e-12 1.25043e-11 2 -1.824924579815703e+00 -1.824924579818604e+00 2.90057e-12 2.24520e-11 3 -9.394251161020892e-01 -9.394251161050226e-01 2.93332e-12 1.46348e-11 ----------------------------------------------------------------------------------------------------- 9 Te 1 9.763077298689651e-01 9.763077298708135e-01 1.84841e-12 1.80421e-11 2 -1.770027571561734e+00 -1.770027571561480e+00 2.54685e-13 5.03175e-12 3 3.637960162844210e-01 3.637960162860516e-01 1.63053e-12 6.71424e-12 ----------------------------------------------------------------------------------------------------- 10 Te 1 1.168466174460248e+00 1.168466174462666e+00 2.41807e-12 1.37084e-11 2 -9.394720899575008e-01 -9.394720899567589e-01 7.41851e-13 3.07299e-12 3 3.647956687661539e-01 3.647956687581196e-01 8.03430e-12 5.96528e-12 ----------------------------------------------------------------------------------------------------- 11 Te 1 -1.561333718617614e+00 -1.561333718616047e+00 1.56719e-12 1.44942e-11 2 1.262766271475056e+00 1.262766271474985e+00 7.06102e-14 1.55087e-10 * 3 -2.554475241676286e+00 -2.554475241675933e+00 3.53051e-13 3.67799e-11 ----------------------------------------------------------------------------------------------------- 12 Te 1 2.617270037237257e-01 2.617270037233310e-01 3.94684e-13 8.06699e-12 2 -5.146851155678298e-01 -5.146851155657788e-01 2.05103e-12 8.10307e-12 3 1.332513025789890e+00 1.332513025788928e+00 9.62119e-13 2.40652e-11 ----------------------------------------------------------------------------------------------------- 13 Te 1 1.298264375370897e-01 1.298264375372860e-01 1.96343e-13 4.09470e-12 2 -6.662555948112805e-02 -6.662555948059694e-02 5.31117e-13 1.74621e-11 3 1.248670706638171e+00 1.248670706635415e+00 2.75513e-12 4.98563e-11 ----------------------------------------------------------------------------------------------------- 14 Te 1 -1.311899569334037e+00 -1.311899569333292e+00 7.44960e-13 1.64291e-12 2 -1.322489960612877e+00 -1.322489960613956e+00 1.07980e-12 3.21920e-12 3 1.147221448595653e+00 1.147221448585193e+00 1.04601e-11 1.26401e-11 ----------------------------------------------------------------------------------------------------- 15 Te 1 1.901393900019259e+00 1.901393900018841e+00 4.18776e-13 2.81575e-12 2 -1.331590953278641e+00 -1.331590953283606e+00 4.96558e-12 5.43054e-12 3 -2.267676895561073e+00 -2.267676895561981e+00 9.07718e-13 7.36655e-12 ----------------------------------------------------------------------------------------------------- 16 Te 1 -7.886799445460887e-01 -7.886799445442906e-01 1.79812e-12 2.82914e-11 2 2.463530907119076e+00 2.463530907115211e+00 3.86535e-12 2.83729e-12 3 -2.419548976213556e+00 -2.419548976213695e+00 1.39000e-13 6.75016e-12 ----------------------------------------------------------------------------------------------------- 17 Te 1 1.210301615667792e+00 1.210301615666936e+00 8.56426e-13 3.89591e-11 2 1.549758065383553e+00 1.549758065384603e+00 1.04960e-12 6.70353e-12 3 1.028867507513325e-01 1.028867507532083e-01 1.87585e-12 1.88620e-11 ----------------------------------------------------------------------------------------------------- 18 Te 1 1.036886792147460e+00 1.036886792147247e+00 2.12719e-13 7.98932e-11 * 2 -1.391031482453437e+00 -1.391031482452799e+00 6.37712e-13 2.53657e-11 3 2.037918638815176e+00 2.037918638819243e+00 4.06697e-12 4.34506e-11 ----------------------------------------------------------------------------------------------------- 19 Te 1 -4.639828372396945e-01 -4.639828372410664e-01 1.37185e-12 3.04803e-11 2 1.137631666225076e+00 1.137631666223617e+00 1.45928e-12 6.80989e-12 3 -1.030339514539246e+00 -1.030339514541109e+00 1.86295e-12 4.91029e-12 ----------------------------------------------------------------------------------------------------- 20 Te 1 1.696707010729769e+00 1.696707010728433e+00 1.33626e-12 1.11054e-10 * 2 -4.666145352589375e-01 -4.666145352600709e-01 1.13332e-12 1.08499e-11 3 -1.081425803192262e+00 -1.081425803194408e+00 2.14606e-12 5.84888e-12 ----------------------------------------------------------------------------------------------------- 21 Te 1 7.140593157322718e-01 7.140593157350892e-01 2.81741e-12 1.86895e-12 2 1.295398594025521e+00 1.295398594026169e+00 6.47260e-13 3.19995e-11 3 -1.929939712986301e-01 -1.929939712980610e-01 5.69045e-13 5.03451e-11 ----------------------------------------------------------------------------------------------------- 22 Te 1 -1.240363036847699e+00 -1.240363036845036e+00 2.66320e-12 2.06692e-11 2 3.170444693903198e-01 3.170444693974331e-01 7.11331e-12 3.99902e-12 3 2.228492704293270e-01 2.228492704295651e-01 2.38115e-13 6.62181e-12 ----------------------------------------------------------------------------------------------------- 23 Te 1 -1.151906182999142e+00 -1.151906182999517e+00 3.75477e-13 4.36051e-12 2 1.012389960067592e+00 1.012389960063481e+00 4.11093e-12 1.41789e-11 3 -9.485382817632926e-01 -9.485382817643534e-01 1.06082e-12 2.79055e-12 ----------------------------------------------------------------------------------------------------- 24 Te 1 -7.272823180393413e-01 -7.272823180373659e-01 1.97542e-12 1.24112e-12 2 -6.822556203457228e-01 -6.822556203485900e-01 2.86715e-12 1.79677e-11 3 -1.215624723146287e+00 -1.215624723143001e+00 3.28648e-12 2.96489e-11 ----------------------------------------------------------------------------------------------------- 25 Te 1 3.434835422734702e-01 3.434835422709530e-01 2.51721e-12 1.85799e-11 2 1.470547031778793e+00 1.470547031777906e+00 8.86846e-13 2.00404e-11 3 6.381652972708887e-01 6.381652972674956e-01 3.39306e-12 1.53393e-11 ----------------------------------------------------------------------------------------------------- 26 Te 1 -9.874318327765647e-01 -9.874318327756459e-01 9.18710e-13 2.09155e-11 2 -6.757939453981042e-01 -6.757939453951407e-01 2.96352e-12 1.67989e-11 3 -2.509582135682405e-01 -2.509582135700869e-01 1.84641e-12 2.61020e-11 ----------------------------------------------------------------------------------------------------- 27 Te 1 -9.272035519945100e-01 -9.272035519854706e-01 9.03944e-12 3.34789e-11 2 -1.423410717406144e+00 -1.423410717407978e+00 1.83409e-12 2.90818e-11 3 -1.236982481940589e+00 -1.236982481938453e+00 2.13651e-12 1.33284e-11 ----------------------------------------------------------------------------------------------------- 28 Te 1 1.215034415737135e+00 1.215034415739176e+00 2.04081e-12 1.05880e-11 2 -8.864874886250987e-01 -8.864874886254115e-01 3.12750e-13 2.10155e-11 3 -8.641309859305787e-01 -8.641309859307437e-01 1.64979e-13 1.95564e-11 ----------------------------------------------------------------------------------------------------- 29 Te 1 -5.643154418909256e-01 -5.643154418910019e-01 7.62723e-14 1.07223e-11 2 -1.888200280706316e+00 -1.888200280703427e+00 2.88858e-12 4.05067e-11 3 4.194002015959538e+00 4.194002015956835e+00 2.70273e-12 7.72005e-12 ----------------------------------------------------------------------------------------------------- 30 Te 1 5.049423198205122e-01 5.049423198182270e-01 2.28517e-12 1.34120e-11 2 1.350475511124806e-01 1.350475511121896e-01 2.91017e-13 7.68183e-12 3 1.439002544485294e+00 1.439002544484861e+00 4.32543e-13 1.00719e-11 ----------------------------------------------------------------------------------------------------- 31 Te 1 -6.136448724499814e-01 -6.136448724509396e-01 9.58122e-13 8.56404e-12 2 8.339610054659049e-01 8.339610054652747e-01 6.30163e-13 3.09230e-12 3 -1.163153434913094e+00 -1.163153434912116e+00 9.78106e-13 6.15383e-11 ----------------------------------------------------------------------------------------------------- 32 Te 1 1.288663967980173e+00 1.288663967975822e+00 4.35119e-12 3.71041e-11 2 -4.768497396856252e-01 -4.768497396883356e-01 2.71044e-12 4.26537e-12 3 -3.212420395188951e-01 -3.212420395206803e-01 1.78518e-12 1.57901e-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 = 4, direction = 1: |F_model - F_numer| error = ----------------------- = 3.48501e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Zn | a0 = 4.00899982452 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 -7.328993436405165e-01 -7.328993436409470e-01 4.30544e-13 2.36255e-12 2 -7.169498611165296e-01 -7.169498611167044e-01 1.74860e-13 6.88005e-13 3 -1.097959380672852e-01 -1.097959380664797e-01 8.05536e-13 1.89371e-12 ----------------------------------------------------------------------------------------------------- 2 Zn 1 3.060671947590922e+00 3.060671947592194e+00 1.27187e-12 4.83702e-12 2 -9.470369498924300e-01 -9.470369498929941e-01 5.64104e-13 8.16214e-12 3 -2.585344048800631e+00 -2.585344048799636e+00 9.95204e-13 1.54587e-11 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -1.873432071812708e+00 -1.873432071811084e+00 1.62426e-12 1.01081e-11 2 -1.384573485375718e+00 -1.384573485378752e+00 3.03446e-12 7.14784e-12 3 4.708023700870151e-01 4.708023700862727e-01 7.42462e-13 1.41903e-12 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -2.112965842759642e+00 -2.112965842759176e+00 4.65405e-13 1.34732e-11 2 -1.063487450923819e+00 -1.063487450923216e+00 6.02851e-13 9.98868e-12 3 2.532005698840759e+00 2.532005698841481e+00 7.22089e-13 8.21210e-12 ----------------------------------------------------------------------------------------------------- 5 Zn 1 -2.146545535632943e+00 -2.146545535634571e+00 1.62759e-12 1.02793e-11 2 -2.331181763879179e+00 -2.331181763878698e+00 4.80505e-13 7.89857e-12 3 -6.844727924737186e-01 -6.844727924732791e-01 4.39537e-13 6.62518e-11 * ----------------------------------------------------------------------------------------------------- 6 Zn 1 2.011607848020539e+00 2.011607848021272e+00 7.32747e-13 1.05866e-11 2 2.040767339232295e+00 2.040767339232477e+00 1.81632e-13 9.08473e-12 3 -1.846801700603695e-01 -1.846801700595837e-01 7.85816e-13 2.03604e-12 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -4.335288883519438e-01 -4.335288883523894e-01 4.45588e-13 5.19412e-12 2 2.384144964583946e-01 2.384144964590937e-01 6.99080e-13 3.07638e-11 3 5.379652432156297e-01 5.379652432093579e-01 6.27176e-12 4.29268e-12 ----------------------------------------------------------------------------------------------------- 8 Zn 1 6.376993006928373e-01 6.376993006914571e-01 1.38023e-12 1.06051e-11 2 1.680323014132423e+00 1.680323014133758e+00 1.33515e-12 1.06914e-11 3 1.422329592886720e+00 1.422329592886648e+00 7.19425e-14 3.97615e-12 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -6.521730855480425e-01 -6.521730855474007e-01 6.41820e-13 8.93852e-12 2 1.099489014059046e+00 1.099489014060028e+00 9.81437e-13 9.18043e-12 3 -6.314250723594195e-01 -6.314250723593395e-01 7.99361e-14 7.72959e-12 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -2.082825008737345e-01 -2.082825008746962e-01 9.61703e-13 3.75433e-12 2 -7.899638303300998e-01 -7.899638303321137e-01 2.01394e-12 1.09313e-12 3 1.158079195775608e+00 1.158079195776039e+00 4.31877e-13 6.44595e-13 ----------------------------------------------------------------------------------------------------- 11 Zn 1 2.255706823134996e+00 2.255706823132928e+00 2.06857e-12 1.14295e-11 2 2.028771585507953e+00 2.028771585506494e+00 1.45883e-12 1.31761e-12 3 1.938340297742441e+00 1.938340297738972e+00 3.46967e-12 1.07685e-11 ----------------------------------------------------------------------------------------------------- 12 Zn 1 7.470081273169631e-01 7.470081273146950e-01 2.26807e-12 1.54530e-11 2 -4.449493391659516e-02 -4.449493391758555e-02 9.90388e-13 2.30788e-12 3 -1.673167887710148e-01 -1.673167887710270e-01 1.21569e-14 1.00446e-11 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -3.737792306788589e-01 -3.737792306793897e-01 5.30798e-13 8.05256e-12 2 6.012327284703962e-01 6.012327284702086e-01 1.87628e-13 3.25484e-12 3 -2.039165840790972e-01 -2.039165840789915e-01 1.05749e-13 2.94367e-12 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -5.439603034673181e-01 -5.439603034671980e-01 1.20015e-13 6.93245e-12 2 -8.592544462874238e-01 -8.592544462862736e-01 1.15019e-12 5.65625e-12 3 5.382458417229276e-01 5.382458417229288e-01 1.22125e-15 5.10192e-12 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.700350254937106e+00 1.700350254935184e+00 1.92246e-12 4.33564e-12 2 5.131567407042311e-01 5.131567407059690e-01 1.73783e-12 7.41851e-12 3 -8.860706351909267e-01 -8.860706351926345e-01 1.70786e-12 9.09683e-12 ----------------------------------------------------------------------------------------------------- 16 Zn 1 1.071055701097468e-01 1.071055701077523e-01 1.99445e-12 1.61851e-11 2 7.073144089967270e-01 7.073144089973030e-01 5.75984e-13 5.08782e-12 3 -1.360487597887563e+00 -1.360487597885165e+00 2.39786e-12 1.43412e-11 ----------------------------------------------------------------------------------------------------- 17 Zn 1 1.300175102247613e+00 1.300175102247080e+00 5.33129e-13 1.69371e-11 2 1.085571277014960e+00 1.085571277014569e+00 3.91465e-13 3.11640e-12 3 -1.533460182385347e-01 -1.533460182389797e-01 4.44977e-13 4.36443e-12 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -2.645287370068758e+00 -2.645287370064987e+00 3.77121e-12 2.74296e-11 2 -9.520031122716088e-01 -9.520031122715259e-01 8.29337e-14 4.07389e-11 * 3 -3.757909432021904e+00 -3.757909432023601e+00 1.69642e-12 1.37015e-11 ----------------------------------------------------------------------------------------------------- 19 Zn 1 -6.999888535372203e-01 -6.999888535336055e-01 3.61478e-12 4.02600e-12 2 -9.329615766143303e-01 -9.329615766174812e-01 3.15092e-12 2.53457e-11 3 -5.498936959680997e-02 -5.498936959647478e-02 3.35190e-13 1.10274e-11 ----------------------------------------------------------------------------------------------------- 20 Zn 1 2.679223857254948e-01 2.679223857252790e-01 2.15772e-13 1.15503e-11 2 -2.528303197713568e-01 -2.528303197721091e-01 7.52287e-13 6.39877e-12 3 -6.264016221175061e-01 -6.264016221162426e-01 1.26343e-12 5.23448e-12 ----------------------------------------------------------------------------------------------------- 21 Zn 1 7.613366806777014e-01 7.613366806779122e-01 2.10720e-13 5.29066e-12 2 7.441922258520677e-01 7.441922258511838e-01 8.83849e-13 1.59631e-11 3 9.465585368928470e-01 9.465585368918999e-01 9.47020e-13 1.10610e-11 ----------------------------------------------------------------------------------------------------- 22 Zn 1 3.272846789429199e-01 3.272846789408059e-01 2.11398e-12 5.13095e-12 2 -3.418276846508995e+00 -3.418276846506601e+00 2.39364e-12 4.16711e-11 * 3 -2.247359723712146e+00 -2.247359723712423e+00 2.77556e-13 1.44467e-11 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -5.955003485200809e-01 -5.955003485202011e-01 1.20126e-13 4.57845e-12 2 4.614263525556310e-01 4.614263525550352e-01 5.95801e-13 9.37156e-12 3 -1.007142229720150e+00 -1.007142229718555e+00 1.59406e-12 9.69846e-12 ----------------------------------------------------------------------------------------------------- 24 Zn 1 2.261874913932573e+00 2.261874913928550e+00 4.02300e-12 4.44267e-12 2 -1.827214147714513e+00 -1.827214147720485e+00 5.97122e-12 3.11660e-11 3 2.995672364975622e+00 2.995672364975160e+00 4.61853e-13 4.40505e-11 * ----------------------------------------------------------------------------------------------------- 25 Zn 1 8.218123241295257e-01 8.218123241313624e-01 1.83675e-12 6.09146e-12 2 -3.411371869802709e-01 -3.411371869819778e-01 1.70691e-12 1.00654e-10 * 3 8.064968264927891e-01 8.064968264910687e-01 1.72040e-12 1.82955e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -8.040244658788592e-01 -8.040244658766446e-01 2.21467e-12 2.33357e-11 2 -1.041566450975630e+00 -1.041566450972182e+00 3.44880e-12 2.70857e-11 3 1.134443958717253e+00 1.134443958722413e+00 5.16009e-12 1.39657e-11 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -1.524431536636648e+00 -1.524431536632914e+00 3.73346e-12 1.31186e-11 2 3.458342611038954e+00 3.458342611038533e+00 4.20552e-13 1.50946e-11 3 7.629553364260968e-01 7.629553364265885e-01 4.91718e-13 1.06065e-11 ----------------------------------------------------------------------------------------------------- 28 Zn 1 7.542898751489727e-01 7.542898751490515e-01 7.88258e-14 3.61966e-12 2 -7.809705412260245e-01 -7.809705412266289e-01 6.04405e-13 1.19144e-11 3 -8.997623815819100e-01 -8.997623815814340e-01 4.76064e-13 9.65561e-12 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -7.169302355526475e-01 -7.169302355542934e-01 1.64591e-12 2.24989e-11 2 1.813379871518985e+00 1.813379871515549e+00 3.43547e-12 1.23390e-11 3 -6.499345379319147e-01 -6.499345379318634e-01 5.12923e-14 2.87725e-12 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -7.500966996530191e-01 -7.500966996502347e-01 2.78433e-12 8.59635e-12 2 -8.809862935854387e-01 -8.809862935849437e-01 4.94937e-13 5.82867e-12 3 1.025183513019640e-01 1.025183513042040e-01 2.24003e-12 1.07280e-11 ----------------------------------------------------------------------------------------------------- 31 Zn 1 2.914318876967890e-01 2.914318876980689e-01 1.27987e-12 3.39184e-12 2 3.220601750816817e+00 3.220601750817222e+00 4.05009e-13 1.09246e-11 3 1.959819814143917e+00 1.959819814140705e+00 3.21232e-12 9.07652e-12 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -4.924514076917640e-01 -4.924514076920156e-01 2.51577e-13 9.57673e-12 2 -1.128094218988919e+00 -1.128094218988698e+00 2.21156e-13 1.57128e-11 3 -1.095878486610693e+00 -1.095878486610882e+00 1.88960e-13 1.01341e-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 = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 2.22585e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn | a0 = 4.52246010781 | (Configuration in file "config-CdHgSSeTeZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 1.714949726600395e-01 1.714949726603235e-01 2.83940e-13 2.65010e-12 2 -7.209435046096928e-01 -7.209435046102349e-01 5.42122e-13 4.54858e-13 3 2.636022784568877e-01 2.636022784572345e-01 3.46834e-13 7.74325e-13 ----------------------------------------------------------------------------------------------------- 2 Se 1 4.061386787540481e+00 4.061386787540228e+00 2.53131e-13 1.29896e-11 2 -2.007066268939000e+00 -2.007066268939074e+00 7.41629e-14 6.19194e-12 3 -5.073210632402124e-01 -5.073210632378450e-01 2.36744e-12 8.38829e-12 ----------------------------------------------------------------------------------------------------- 3 Hg 1 -1.829632653105035e+00 -1.829632653108210e+00 3.17457e-12 1.61637e-11 2 -3.132801115193407e-01 -3.132801115180934e-01 1.24728e-12 1.15882e-11 3 3.271651449692053e-02 3.271651449716512e-02 2.44582e-13 9.79580e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -1.163839580044397e+00 -1.163839580039172e+00 5.22560e-12 1.45470e-11 2 1.218531298341015e-01 1.218531298317799e-01 2.32166e-12 4.64785e-12 3 1.953153633182959e+00 1.953153633182538e+00 4.20775e-13 2.04852e-11 ----------------------------------------------------------------------------------------------------- 5 Cd 1 -8.274739559632609e-01 -8.274739559638317e-01 5.70766e-13 1.44420e-11 2 -5.511916048549492e-01 -5.511916048549059e-01 4.32987e-14 2.70828e-12 3 -6.578659581357087e-01 -6.578659581353715e-01 3.37175e-13 2.70206e-12 ----------------------------------------------------------------------------------------------------- 6 Zn 1 2.100390689547336e+00 2.100390689549943e+00 2.60769e-12 4.52705e-12 2 7.381089711889054e-01 7.381089711882104e-01 6.95000e-13 5.35127e-12 3 -1.062569743478293e+00 -1.062569743477748e+00 5.44675e-13 3.54383e-12 ----------------------------------------------------------------------------------------------------- 7 Te 1 3.134352811721442e+00 3.134352811722359e+00 9.17044e-13 5.24025e-12 2 -2.111887945586296e+00 -2.111887945588855e+00 2.55884e-12 9.67537e-12 3 -1.654853604508847e+00 -1.654853604507488e+00 1.35958e-12 2.57852e-11 ----------------------------------------------------------------------------------------------------- 8 Te 1 -3.277172615284740e+00 -3.277172615284774e+00 3.41949e-14 1.77778e-11 2 3.596555945941520e+00 3.596555945940983e+00 5.36904e-13 3.29315e-10 * 3 3.901297703932584e-01 3.901297703971862e-01 3.92775e-12 1.31328e-11 ----------------------------------------------------------------------------------------------------- 9 Se 1 -1.243175227811896e+00 -1.243175227810946e+00 9.49241e-13 8.62466e-12 2 3.458384331312622e+00 3.458384331312597e+00 2.53131e-14 3.63443e-12 3 4.969995804257906e-01 4.969995804258749e-01 8.43214e-14 2.61197e-12 ----------------------------------------------------------------------------------------------------- 10 Se 1 -7.501540263391973e-01 -7.501540263391903e-01 6.99441e-15 1.74846e-11 2 8.712008761181237e-01 8.712008761186175e-01 4.93827e-13 1.94700e-12 3 -1.255637253326155e+00 -1.255637253330061e+00 3.90532e-12 2.11497e-12 ----------------------------------------------------------------------------------------------------- 11 Se 1 -6.102608930741492e-01 -6.102608930756808e-01 1.53155e-12 2.50834e-11 2 -2.363884466663899e+00 -2.363884466667349e+00 3.45013e-12 1.54889e-11 3 4.169009581879948e-01 4.169009581882715e-01 2.76723e-13 2.80464e-11 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -6.964345066827983e-01 -6.964345066854791e-01 2.68086e-12 8.49742e-12 2 -2.788568246201000e-01 -2.788568246192511e-01 8.48932e-13 3.65180e-12 3 -1.414258624158706e+00 -1.414258624161908e+00 3.20188e-12 1.19031e-10 * ----------------------------------------------------------------------------------------------------- 13 Te 1 5.268722720117022e-01 5.268722720103846e-01 1.31761e-12 8.55416e-12 2 7.185614146348966e-01 7.185614146377121e-01 2.81541e-12 3.74980e-11 3 -2.207532078014947e+00 -2.207532078015963e+00 1.01608e-12 3.40799e-11 ----------------------------------------------------------------------------------------------------- 14 S 1 -1.266183904051553e+00 -1.266183904051294e+00 2.59792e-13 8.57092e-12 2 -8.637992168058785e-01 -8.637992168061606e-01 2.82108e-13 5.34106e-12 3 1.113391672938755e+00 1.113391672939050e+00 2.94431e-13 7.05214e-13 ----------------------------------------------------------------------------------------------------- 15 S 1 1.281401617930967e-01 1.281401617924409e-01 6.55781e-13 1.43664e-09 * 2 1.381260355771175e+00 1.381260355771849e+00 6.74127e-13 9.06630e-12 3 8.092281037470239e-01 8.092281037458603e-01 1.16362e-12 1.50518e-11 ----------------------------------------------------------------------------------------------------- 16 Zn 1 2.673889176073540e+00 2.673889176072682e+00 8.57980e-13 2.54197e-12 2 -2.596457329734460e-01 -2.596457329741767e-01 7.30749e-13 2.35904e-11 3 -6.813413861563891e-01 -6.813413861566924e-01 3.03313e-13 4.87987e-12 ----------------------------------------------------------------------------------------------------- 17 S 1 1.572619224815871e+00 1.572619224815414e+00 4.57190e-13 1.47311e-11 2 7.125583028522811e-01 7.125583028525404e-01 2.59348e-13 1.22806e-11 3 -9.351744239137421e-01 -9.351744239134007e-01 3.41394e-13 8.60678e-12 ----------------------------------------------------------------------------------------------------- 18 Cd 1 -1.011060076874192e+00 -1.011060076871643e+00 2.54885e-12 2.05624e-11 2 -7.431214407723598e-01 -7.431214407690102e-01 3.34954e-12 4.06777e-11 3 1.622431932444467e-01 1.622431932455398e-01 1.09318e-12 1.08411e-11 ----------------------------------------------------------------------------------------------------- 19 Se 1 1.081388556777447e-01 1.081388556862877e-01 8.54304e-12 3.19662e-11 2 1.636590672178085e+00 1.636590672177605e+00 4.80282e-13 1.37543e-11 3 -5.416138997907927e-01 -5.416138997917660e-01 9.73333e-13 1.84597e-12 ----------------------------------------------------------------------------------------------------- 20 Hg 1 1.919250448809929e-01 1.919250448794751e-01 1.51784e-12 6.83059e-12 2 1.202964732730182e-02 1.202964732580309e-02 1.49873e-12 3.94601e-11 3 -8.932994863593748e-03 -8.932994864773306e-03 1.17956e-12 1.57424e-11 ----------------------------------------------------------------------------------------------------- 21 Te 1 -1.665432755263716e+00 -1.665432755263553e+00 1.62759e-13 1.48588e-11 2 -3.620460475233295e+00 -3.620460475232916e+00 3.79252e-13 7.24576e-12 3 3.368901111593864e+00 3.368901111589508e+00 4.35652e-12 2.81684e-10 * ----------------------------------------------------------------------------------------------------- 22 S 1 -2.597150535953639e-01 -2.597150535991047e-01 3.74084e-12 2.12197e-11 2 2.685881178191594e+00 2.685881178194157e+00 2.56328e-12 5.48095e-12 3 3.105914301426458e-01 3.105914301439039e-01 1.25805e-12 1.13155e-11 ----------------------------------------------------------------------------------------------------- 23 Hg 1 6.132382543791166e-01 6.132382543795485e-01 4.31877e-13 7.31259e-12 2 -1.763341449953202e-01 -1.763341449958021e-01 4.81948e-13 9.55355e-12 3 6.629837703960390e-01 6.629837703959699e-01 6.90559e-14 6.64246e-13 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -5.098300705091109e-01 -5.098300705104107e-01 1.29985e-12 4.45644e-12 2 -2.918822574258093e-01 -2.918822574241159e-01 1.69337e-12 1.69686e-12 3 -2.495603328653065e-01 -2.495603328661558e-01 8.49293e-13 1.54171e-11 ----------------------------------------------------------------------------------------------------- 25 Te 1 -1.623414805523919e+00 -1.623414805523607e+00 3.11307e-13 1.75802e-11 2 -5.914960434229032e-01 -5.914960434219664e-01 9.36806e-13 1.50523e-10 * 3 6.807992970386418e-01 6.807992970335937e-01 5.04818e-12 8.79075e-12 ----------------------------------------------------------------------------------------------------- 26 Cd 1 5.902439634959279e-01 5.902439634956832e-01 2.44693e-13 4.26403e-12 2 1.447092441187959e+00 1.447092441187260e+00 6.99218e-13 6.21458e-12 3 1.831669254117455e+00 1.831669254118879e+00 1.42375e-12 1.61349e-11 ----------------------------------------------------------------------------------------------------- 27 Zn 1 4.727143567551943e-01 4.727143567538135e-01 1.38084e-12 8.44225e-12 2 1.475956099479376e-01 1.475956099473884e-01 5.49227e-13 9.13795e-11 * 3 6.418602334413284e-01 6.418602334416410e-01 3.12639e-13 7.26141e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -5.731996725605532e-02 -5.731996725209997e-02 3.95534e-12 7.75435e-12 2 -1.384294907244992e-01 -1.384294907245402e-01 4.09950e-14 1.05762e-11 3 -3.221375371087344e-01 -3.221375371089951e-01 2.60680e-13 5.58337e-12 ----------------------------------------------------------------------------------------------------- 29 Hg 1 1.191740177376496e+00 1.191740177381252e+00 4.75531e-12 1.12264e-11 2 -8.106157755618482e-01 -8.106157755607736e-01 1.07458e-12 2.23299e-12 3 4.989095822263984e-01 4.989095822305977e-01 4.19925e-12 2.02502e-11 ----------------------------------------------------------------------------------------------------- 30 Hg 1 -1.449647907629734e-01 -1.449647907630786e-01 1.05138e-13 2.38082e-12 2 -3.912599892732364e-01 -3.912599892642545e-01 8.98193e-12 1.20200e-11 3 -6.920191771468737e-01 -6.920191771454315e-01 1.44218e-12 1.45527e-11 ----------------------------------------------------------------------------------------------------- 31 Hg 1 -4.938817751198055e-01 -4.938817751213141e-01 1.50857e-12 9.79911e-12 2 -9.002076668769559e-01 -9.002076668764070e-01 5.48894e-13 8.82538e-12 3 -1.109653508241030e+00 -1.109653508239305e+00 1.72506e-12 1.04858e-11 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -1.072000914668217e-01 -1.072000914654390e-01 1.38262e-12 2.62802e-11 2 -3.933099156276750e-01 -3.933099156277551e-01 8.01026e-14 7.07706e-12 3 -3.336087990810853e-01 -3.336087990783211e-01 2.76423e-12 5.23653e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 1.32045e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.32045e-10 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.32045e-10 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.