!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_001 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 7.127976052268722e-01 7.127976052267000e-01 1.72196e-13 2.80309e-12 2 -1.264065544804928e-02 -1.264065544831105e-02 2.61777e-13 2.67440e-12 3 9.019840670517409e-02 9.019840670558350e-02 4.09409e-13 2.47528e-12 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -4.706469754107986e-01 -4.706469754110534e-01 2.54796e-13 4.71645e-12 2 1.921692103252175e-01 1.921692103258724e-01 6.54837e-13 1.73428e-12 3 9.265520547665752e-01 9.265520547664667e-01 1.08469e-13 2.40497e-12 ----------------------------------------------------------------------------------------------------- 3 Cd 1 1.401378639245155e-01 1.401378639232141e-01 1.30140e-12 1.05085e-11 2 2.352594563782212e-01 2.352594563787416e-01 5.20417e-13 1.46060e-11 3 -1.100815395526904e+00 -1.100815395527661e+00 7.57616e-13 6.95266e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 7.939051137284314e-01 7.939051137311771e-01 2.74569e-12 1.09581e-09 * 2 1.359669144555657e-01 1.359669144548049e-01 7.60836e-13 1.01175e-12 3 7.269159639056095e-01 7.269159639057680e-01 1.58429e-13 8.24734e-11 * ----------------------------------------------------------------------------------------------------- 5 Cd 1 2.647790621834123e-01 2.647790621836970e-01 2.84717e-13 3.26716e-12 2 3.654923363362376e-01 3.654923363357195e-01 5.18086e-13 2.84611e-12 3 5.536902642166019e-01 5.536902642161023e-01 4.99600e-13 6.85341e-12 ----------------------------------------------------------------------------------------------------- 6 Cd 1 -6.852490603461096e-01 -6.852490603460704e-01 3.91909e-14 4.33875e-12 2 9.174282366427083e-02 9.174282366459362e-02 3.22783e-13 6.80704e-12 3 5.241922654312408e-01 5.241922654302738e-01 9.67004e-13 7.13185e-12 ----------------------------------------------------------------------------------------------------- 7 Cd 1 8.046196960305799e-01 8.046196960309342e-01 3.54272e-13 2.61910e-11 2 -1.846428119565849e+00 -1.846428119565813e+00 3.57492e-14 2.01061e-12 3 -2.414371824443933e+00 -2.414371824444608e+00 6.75016e-13 1.17328e-12 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -1.738253864351570e+00 -1.738253864352084e+00 5.13589e-13 7.54870e-11 * 2 -9.212147643426268e-01 -9.212147643419284e-01 6.98441e-13 2.33147e-12 3 -1.175881870270422e+00 -1.175881870269340e+00 1.08158e-12 1.09777e-11 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -2.609923293565568e-01 -2.609923293556417e-01 9.15046e-13 1.41536e-11 2 -7.474093398665141e-01 -7.474093398664816e-01 3.25295e-14 1.08646e-12 3 -1.160774470262936e+00 -1.160774470262634e+00 3.01537e-13 4.77798e-11 * ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.124097709921741e+00 -1.124097709922628e+00 8.86846e-13 8.53961e-12 2 9.895001694897636e-01 9.895001694902017e-01 4.38094e-13 4.46176e-12 3 -1.084884254839123e+00 -1.084884254839703e+00 5.80647e-13 8.47766e-13 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -7.937072861007058e-01 -7.937072861012912e-01 5.85310e-13 1.35267e-11 2 -2.028505417328327e+00 -2.028505417330948e+00 2.62190e-12 4.07452e-12 3 1.215672652218535e+00 1.215672652218052e+00 4.82725e-13 1.29052e-12 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -1.389158912204888e-01 -1.389158912211292e-01 6.40404e-13 3.65144e-12 2 1.143157175101404e+00 1.143157175102093e+00 6.88782e-13 2.63212e-12 3 4.408478044633617e-01 4.408478044623533e-01 1.00842e-12 8.29781e-12 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -3.716065254549914e-01 -3.716065254548059e-01 1.85518e-13 6.08902e-12 2 -2.098213456405013e+00 -2.098213456405967e+00 9.53460e-13 5.58487e-12 3 -3.506867866643231e+00 -3.506867866642326e+00 9.05054e-13 1.24438e-11 ----------------------------------------------------------------------------------------------------- 14 Cd 1 5.888355789307085e-01 5.888355789306225e-01 8.59313e-14 2.00662e-12 2 6.921633329608078e-01 6.921633329608885e-01 8.07132e-14 2.00084e-12 3 -3.311223004382827e-01 -3.311223004378278e-01 4.54914e-13 1.51978e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 3.180541795260864e+00 3.180541795259875e+00 9.88543e-13 3.88223e-12 2 -5.581285848355294e-01 -5.581285848356909e-01 1.61537e-13 7.03204e-12 3 7.623765225925082e-01 7.623765225935243e-01 1.01608e-12 7.43239e-12 ----------------------------------------------------------------------------------------------------- 16 Cd 1 4.255435509634946e-01 4.255435509633244e-01 1.70253e-13 1.15878e-11 2 3.092647126951630e+00 3.092647126950196e+00 1.43396e-12 1.02038e-11 3 1.584251705779122e+00 1.584251705779050e+00 7.23865e-14 2.69249e-11 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -7.594832349463077e-01 -7.594832349470249e-01 7.17204e-13 1.46414e-11 2 -2.602004971231230e-02 -2.602004971387322e-02 1.56092e-12 2.13038e-12 3 -3.913915175032850e-01 -3.913915175025082e-01 7.76879e-13 4.27830e-12 ----------------------------------------------------------------------------------------------------- 18 Cd 1 1.944182075105442e-01 1.944182075174985e-01 6.95435e-12 1.50279e-11 2 1.311026103844848e+00 1.311026103845327e+00 4.79172e-13 1.49372e-11 3 3.767150123871246e-01 3.767150123890031e-01 1.87855e-12 9.52144e-12 ----------------------------------------------------------------------------------------------------- 19 Cd 1 8.861618188586806e-01 8.861618188597984e-01 1.11777e-12 1.10072e-11 2 5.048894777982933e-01 5.048894777972990e-01 9.94316e-13 5.31808e-12 3 3.324469579822693e-01 3.324469579818939e-01 3.75422e-13 7.04614e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 6.343876678221002e-01 6.343876678224288e-01 3.28626e-13 6.22669e-12 2 2.392623459477325e-01 2.392623459479316e-01 1.99146e-13 5.87275e-12 3 -3.841411953742019e-01 -3.841411953746308e-01 4.28935e-13 7.75741e-12 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -1.925699405392912e+00 -1.925699405392838e+00 7.32747e-14 1.42064e-11 2 -7.741877889991378e-01 -7.741877889993446e-01 2.06835e-13 5.35894e-12 3 1.384832748245062e+00 1.384832748243204e+00 1.85851e-12 3.76899e-12 ----------------------------------------------------------------------------------------------------- 22 Cd 1 1.399124141708581e+00 1.399124141708182e+00 3.98570e-13 8.71192e-12 2 2.314585417279968e+00 2.314585417281442e+00 1.47482e-12 2.23426e-11 3 2.063637479455001e+00 2.063637479454945e+00 5.59552e-14 2.38476e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -5.337952827115798e-01 -5.337952827115535e-01 2.63123e-14 9.21341e-12 2 5.154064842922310e-01 5.154064842920381e-01 1.92957e-13 3.20388e-12 3 -3.145590004907787e-01 -3.145590004903190e-01 4.59688e-13 3.36703e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 -1.097122880479058e-01 -1.097122880455235e-01 2.38227e-12 1.77905e-12 2 1.156742241157327e-01 1.156742241127351e-01 2.99755e-12 4.38577e-12 3 -9.399550536489798e-01 -9.399550536487550e-01 2.24820e-13 9.03155e-12 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -4.147448672792046e-01 -4.147448672790656e-01 1.38944e-13 5.95035e-12 2 -1.222213145944373e+00 -1.222213145943571e+00 8.01581e-13 1.84117e-11 3 -1.675413101870382e-01 -1.675413101880492e-01 1.01100e-12 4.49144e-12 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.481716113771988e-02 1.481716113884443e-02 1.12455e-12 1.47928e-12 2 1.275372387566325e+00 1.275372387566427e+00 1.01474e-13 6.66955e-12 3 -1.363743978265148e+00 -1.363743978265608e+00 4.59854e-13 1.66112e-12 ----------------------------------------------------------------------------------------------------- 27 Cd 1 8.576103004093732e-01 8.576103004031315e-01 6.24178e-12 1.29085e-11 2 -2.588663906353868e+00 -2.588663906351650e+00 2.21823e-12 6.87805e-12 3 9.794408824071140e-01 9.794408824070470e-01 6.70575e-14 4.81315e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -1.383953424138815e+00 -1.383953424140674e+00 1.85851e-12 4.89231e-12 2 1.042343726440648e+00 1.042343726440200e+00 4.47420e-13 1.47993e-12 3 3.802038880310206e-01 3.802038880309064e-01 1.14131e-13 3.89455e-12 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -1.000740323839210e+00 -1.000740323840233e+00 1.02274e-12 3.99303e-12 2 -1.456948116103798e+00 -1.456948116104490e+00 6.92113e-13 8.10130e-12 3 1.420354732457661e+00 1.420354732456799e+00 8.62421e-13 1.06604e-12 ----------------------------------------------------------------------------------------------------- 30 Cd 1 1.204698153349415e-01 1.204698153336099e-01 1.33157e-12 5.04283e-12 2 9.571586672711072e-01 9.571586672721072e-01 9.99978e-13 4.50852e-10 * 3 -5.343347312370027e-01 -5.343347312350673e-01 1.93545e-12 1.81822e-11 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -2.273377375468065e-01 -2.273377375471727e-01 3.66179e-13 1.63706e-11 2 -1.169706697036152e+00 -1.169706697037320e+00 1.16729e-12 1.32199e-11 3 6.836343673816664e-01 6.836343673810982e-01 5.68212e-13 5.22826e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 9.207868270348842e-01 9.207868270372109e-01 2.32669e-12 6.58373e-12 2 2.364626617215451e-01 2.364626617232942e-01 1.74910e-12 2.11064e-12 3 4.244210607056177e-01 4.244210607038358e-01 1.78196e-12 8.13710e-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 = 26, direction = 1: |F_model - F_numer| error = --------------------------------- = 7.58950e-11 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 = 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 -1.340690941461420e+00 2.94875e-13 1.76392e-12 2 -1.025985380464048e+00 -1.025985380463216e+00 8.32001e-13 8.54872e-13 3 -9.345821097521518e-01 -9.345821097517391e-01 4.12781e-13 3.33733e-13 ----------------------------------------------------------------------------------------------------- 2 Hg 1 1.652386662053063e+00 1.652386662052623e+00 4.40536e-13 3.05245e-12 2 1.389000343636149e+00 1.389000343635638e+00 5.10703e-13 5.92859e-13 3 -1.226946272478544e+00 -1.226946272478273e+00 2.70894e-13 1.03362e-12 ----------------------------------------------------------------------------------------------------- 3 Hg 1 1.245248746848268e+00 1.245248746848324e+00 5.61773e-14 3.79918e-13 2 -7.616404797525773e-01 -7.616404797524795e-01 9.78106e-14 4.43767e-12 3 1.301104325823744e+00 1.301104325822929e+00 8.15348e-13 4.78217e-12 ----------------------------------------------------------------------------------------------------- 4 Hg 1 -9.356900952577660e-01 -9.356900952575086e-01 2.57461e-13 3.50475e-12 2 1.052583407489779e+00 1.052583407490077e+00 2.97762e-13 5.09570e-12 3 1.182036301683224e+00 1.182036301683480e+00 2.55573e-13 7.69385e-13 ----------------------------------------------------------------------------------------------------- 5 Hg 1 -1.749535598140953e-02 -1.749535598158263e-02 1.73101e-13 1.44639e-12 2 7.306965255497810e-01 7.306965255498232e-01 4.21885e-14 1.90215e-12 3 7.015553961391569e-01 7.015553961391997e-01 4.28546e-14 1.92868e-12 ----------------------------------------------------------------------------------------------------- 6 Hg 1 -6.449922281925383e-01 -6.449922281927132e-01 1.74860e-13 3.96350e-12 2 -4.503024435835973e-02 -4.503024435861759e-02 2.57856e-13 8.48502e-13 3 2.936765858497344e-01 2.936765858493284e-01 4.06009e-13 4.92162e-12 ----------------------------------------------------------------------------------------------------- 7 Hg 1 -5.078897615187639e-01 -5.078897615185530e-01 2.10831e-13 4.43434e-12 2 2.463576962906309e-01 2.463576962908124e-01 1.81549e-13 1.52170e-12 3 -4.882467335584296e-02 -4.882467335585539e-02 1.24276e-14 2.61294e-12 ----------------------------------------------------------------------------------------------------- 8 Hg 1 5.121931238200298e-01 5.121931238193209e-01 7.08877e-13 2.06812e-12 2 -1.760608965172049e+00 -1.760608965172426e+00 3.77254e-13 1.91380e-12 3 -3.384862344480946e-01 -3.384862344482278e-01 1.33227e-13 2.95231e-12 ----------------------------------------------------------------------------------------------------- 9 Hg 1 9.146420330128144e-02 9.146420330218527e-02 9.03833e-13 2.38116e-12 2 -4.575430616232071e-01 -4.575430616231038e-01 1.03362e-13 1.42053e-12 3 5.106326750071948e-01 5.106326750074537e-01 2.58904e-13 6.24722e-13 ----------------------------------------------------------------------------------------------------- 10 Hg 1 -3.099673128882907e-01 -3.099673128884102e-01 1.19460e-13 6.36713e-13 2 1.387325746524664e+00 1.387325746524555e+00 1.09468e-13 9.37161e-12 3 -8.578392807165739e-01 -8.578392807167344e-01 1.60538e-13 5.32685e-13 ----------------------------------------------------------------------------------------------------- 11 Hg 1 -3.149153054140320e+00 -3.149153054140985e+00 6.64802e-13 1.86695e-11 * 2 -1.857979912881495e+00 -1.857979912880758e+00 7.36966e-13 2.48024e-12 3 2.216967537195770e+00 2.216967537196367e+00 5.96856e-13 8.01892e-12 ----------------------------------------------------------------------------------------------------- 12 Hg 1 2.133746054360094e-01 2.133746054356474e-01 3.61960e-13 2.94997e-12 2 6.296647456376463e-02 6.296647456376321e-02 1.41553e-15 2.29054e-12 3 -4.995438433697938e-01 -4.995438433706605e-01 8.66696e-13 9.72833e-13 ----------------------------------------------------------------------------------------------------- 13 Hg 1 5.911732080515431e-01 5.911732080526018e-01 1.05871e-12 1.14975e-12 2 -1.534546282819278e+00 -1.534546282818580e+00 6.98330e-13 4.13070e-12 3 -2.113190207427736e+00 -2.113190207427035e+00 7.01217e-13 3.32268e-12 ----------------------------------------------------------------------------------------------------- 14 Hg 1 9.149397026171124e-01 9.149397026170145e-01 9.79217e-14 8.96905e-12 2 9.419601739628927e-01 9.419601739624134e-01 4.79283e-13 2.31382e-12 3 -8.853016648829623e-04 -8.853016649538176e-04 7.08553e-14 4.57836e-13 ----------------------------------------------------------------------------------------------------- 15 Hg 1 1.122189344029609e+00 1.122189344030180e+00 5.71543e-13 2.11320e-12 2 -7.365329548356833e-01 -7.365329548350301e-01 6.53144e-13 1.67366e-12 3 -1.195869183425294e+00 -1.195869183425001e+00 2.92877e-13 2.96030e-12 ----------------------------------------------------------------------------------------------------- 16 Hg 1 1.175495564927399e+00 1.175495564927308e+00 9.14824e-14 3.39773e-12 2 2.109443492346983e+00 2.109443492346675e+00 3.07754e-13 1.39666e-12 3 9.602253951093988e-02 9.602253951050482e-02 4.35055e-13 9.32920e-13 ----------------------------------------------------------------------------------------------------- 17 Hg 1 5.746702232530587e-01 5.746702232527119e-01 3.46834e-13 2.89146e-12 2 5.746302272255044e-01 5.746302272246917e-01 8.12683e-13 2.06946e-12 3 3.721255825854849e-02 3.721255825823273e-02 3.15761e-13 4.08257e-13 ----------------------------------------------------------------------------------------------------- 18 Hg 1 -3.654225101990612e+00 -3.654225101993072e+00 2.46025e-12 4.34763e-12 2 -2.250709083344230e-01 -2.250709083341035e-01 3.19578e-13 8.57533e-12 3 -4.649473935989716e+00 -4.649473935989740e+00 2.39808e-14 3.07310e-12 ----------------------------------------------------------------------------------------------------- 19 Hg 1 -9.515904649179807e-01 -9.515904649174588e-01 5.21916e-13 8.78964e-13 2 -5.721510450141997e-01 -5.721510450134968e-01 7.02882e-13 2.70983e-12 3 4.608116745856119e-01 4.608116745854939e-01 1.17961e-13 1.61587e-12 ----------------------------------------------------------------------------------------------------- 20 Hg 1 -7.823112977012711e-01 -7.823112977010770e-01 1.94067e-13 2.26830e-12 2 -1.425523359236364e+00 -1.425523359235707e+00 6.57252e-13 1.98175e-12 3 9.150557174751602e-01 9.150557174754540e-01 2.93765e-13 3.48799e-12 ----------------------------------------------------------------------------------------------------- 21 Hg 1 4.036212633852099e-01 4.036212633844759e-01 7.34024e-13 1.08732e-11 2 -1.529932815522614e+00 -1.529932815522398e+00 2.15827e-13 1.86962e-13 3 -1.851484957577300e+00 -1.851484957576934e+00 3.66596e-13 6.34404e-12 ----------------------------------------------------------------------------------------------------- 22 Hg 1 1.382041560907000e+00 1.382041560906740e+00 2.60458e-13 5.30376e-12 2 -8.278515922195697e-01 -8.278515922195421e-01 2.76446e-14 7.83829e-12 3 -2.444322088925282e+00 -2.444322088924102e+00 1.18083e-12 6.36824e-12 ----------------------------------------------------------------------------------------------------- 23 Hg 1 4.703132703131330e-01 4.703132703127982e-01 3.34732e-13 1.39877e-12 2 -9.949440974026574e-01 -9.949440974027398e-01 8.23785e-14 6.90481e-12 3 1.341507118444407e+00 1.341507118443714e+00 6.93889e-13 5.35127e-13 ----------------------------------------------------------------------------------------------------- 24 Hg 1 2.448656851325576e+00 2.448656851324122e+00 1.45395e-12 4.38449e-12 2 -1.524292953410160e+00 -1.524292953410772e+00 6.11733e-13 6.50191e-12 3 4.945016351136101e+00 4.945016351136315e+00 2.14051e-13 3.10862e-12 ----------------------------------------------------------------------------------------------------- 25 Hg 1 -1.302250177023109e+00 -1.302250177022962e+00 1.46994e-13 2.98028e-12 2 -1.727577150465100e+00 -1.727577150464628e+00 4.71845e-13 3.61489e-12 3 -3.152415790684647e+00 -3.152415790684506e+00 1.40776e-13 3.51452e-12 ----------------------------------------------------------------------------------------------------- 26 Hg 1 1.130535562949110e+00 1.130535562949117e+00 7.10543e-15 1.61116e-12 2 1.331927708289468e+00 1.331927708290041e+00 5.72653e-13 6.51701e-13 3 -1.584570538584394e+00 -1.584570538584969e+00 5.75096e-13 1.15818e-12 ----------------------------------------------------------------------------------------------------- 27 Hg 1 9.700090738824564e-01 9.700090738823423e-01 1.14131e-13 3.19222e-12 2 3.407833338521350e-01 3.407833338528012e-01 6.66245e-13 9.71723e-13 3 2.527973770054449e+00 2.527973770053367e+00 1.08225e-12 1.65890e-11 * ----------------------------------------------------------------------------------------------------- 28 Hg 1 -1.304226115456957e+00 -1.304226115457009e+00 5.19584e-14 2.90434e-12 2 2.502658549482094e+00 2.502658549482014e+00 7.99361e-14 2.04459e-12 3 2.485172671151829e+00 2.485172671152034e+00 2.05169e-13 5.11591e-13 ----------------------------------------------------------------------------------------------------- 29 Hg 1 -2.177903613263388e+00 -2.177903613264542e+00 1.15374e-12 4.51106e-12 2 1.495062755322530e+00 1.495062755322051e+00 4.78728e-13 6.30274e-12 3 -8.521592199289681e-01 -8.521592199287529e-01 2.15272e-13 4.92695e-12 ----------------------------------------------------------------------------------------------------- 30 Hg 1 7.409758403034298e-01 7.409758403052328e-01 1.80300e-12 3.97848e-12 2 1.040963839929606e+00 1.040963839929508e+00 9.76996e-14 2.36611e-12 3 3.133150967684281e-01 3.133150967686561e-01 2.28040e-13 4.65239e-13 ----------------------------------------------------------------------------------------------------- 31 Hg 1 2.217280309685185e+00 2.217280309685024e+00 1.60316e-13 1.46061e-12 2 1.192705200561475e+00 1.192705200561517e+00 4.19664e-14 5.71410e-12 3 2.353537326035727e+00 2.353537326036250e+00 5.22693e-13 8.50608e-12 ----------------------------------------------------------------------------------------------------- 32 Hg 1 -7.781835972943580e-01 -7.781835972936273e-01 7.30749e-13 3.57636e-12 2 6.081457284843319e-01 6.081457284842353e-01 9.65894e-14 6.97553e-13 3 6.899599320919335e-02 6.899599320980662e-02 6.13273e-13 4.04868e-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 = 14, direction = 3: |F_model - F_numer| error = --------------------------------- = 8.00352e-11 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 = S | a0 = 4.68600082397 | (Configuration in file "config-S.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 1.792090680493209e-02 1.792090680509124e-02 1.59150e-13 1.08947e-11 2 4.356716872135365e-01 4.356716872149574e-01 1.42086e-12 2.64211e-12 3 9.227807044117101e-02 9.227807044090697e-02 2.64039e-13 6.76671e-12 ----------------------------------------------------------------------------------------------------- 2 S 1 2.235202118880550e+00 2.235202118881323e+00 7.73603e-13 2.14375e-11 2 -1.138751650058984e+00 -1.138751650060308e+00 1.32383e-12 4.22906e-12 3 -1.304167928681597e+00 -1.304167928682355e+00 7.58060e-13 6.01097e-12 ----------------------------------------------------------------------------------------------------- 3 S 1 7.217221104298125e-01 7.217221104266206e-01 3.19189e-12 2.40057e-11 2 2.444900734212945e-01 2.444900734181532e-01 3.14129e-12 2.55866e-11 3 1.994795731230145e+00 1.994795731232116e+00 1.97065e-12 2.09370e-11 ----------------------------------------------------------------------------------------------------- 4 S 1 -2.007847435261237e+00 -2.007847435255724e+00 5.51292e-12 2.01612e-11 2 -3.240428726884486e+00 -3.240428726884559e+00 7.37188e-14 2.00457e-11 3 1.495915864502506e+00 1.495915864503609e+00 1.10267e-12 1.62803e-11 ----------------------------------------------------------------------------------------------------- 5 S 1 3.948161649685293e-01 3.948161649678919e-01 6.37435e-13 1.25273e-11 2 2.025744106972654e+00 2.025744106971255e+00 1.39888e-12 7.09033e-12 3 1.901080000714991e+00 1.901080000717615e+00 2.62412e-12 3.41704e-12 ----------------------------------------------------------------------------------------------------- 6 S 1 6.811392362145243e-01 6.811392362159396e-01 1.41531e-12 1.30911e-09 * 2 -2.015439945476573e+00 -2.015439945471129e+00 5.44409e-12 3.94174e-12 3 3.059919663565795e-01 3.059919663572115e-01 6.32050e-13 3.57058e-11 ----------------------------------------------------------------------------------------------------- 7 S 1 1.121645789112804e+00 1.121645789111970e+00 8.34666e-13 1.85485e-11 2 -4.608232796381229e-01 -4.608232796335166e-01 4.60626e-12 1.56632e-11 3 -3.136295903245845e+00 -3.136295903245048e+00 7.96696e-13 1.82432e-11 ----------------------------------------------------------------------------------------------------- 8 S 1 -2.071913457139215e+00 -2.071913457145052e+00 5.83755e-12 3.10671e-10 * 2 -1.354247919295833e+00 -1.354247919298457e+00 2.62412e-12 3.04612e-11 3 6.189305301520114e-01 6.189305301553216e-01 3.31024e-12 8.01381e-12 ----------------------------------------------------------------------------------------------------- 9 S 1 -2.612930535343843e+00 -2.612930535343978e+00 1.34559e-13 5.23359e-12 2 -2.990901594913543e-01 -2.990901594924469e-01 1.09263e-12 8.64187e-12 3 -2.127182384967989e+00 -2.127182384967231e+00 7.57616e-13 4.42846e-12 ----------------------------------------------------------------------------------------------------- 10 S 1 2.557112287309330e+00 2.557112287311529e+00 2.19913e-12 1.60663e-11 2 9.651653484543437e-01 9.651653484533842e-01 9.59455e-13 7.07190e-12 3 3.264302484479261e-01 3.264302484479630e-01 3.68594e-14 2.78094e-11 ----------------------------------------------------------------------------------------------------- 11 S 1 3.029434369895742e+00 3.029434369893243e+00 2.49889e-12 2.48157e-11 2 1.283254073158446e+00 1.283254073164222e+00 5.77671e-12 3.76876e-11 3 1.455814266211173e+00 1.455814266209731e+00 1.44285e-12 2.43687e-11 ----------------------------------------------------------------------------------------------------- 12 S 1 -1.134783076694322e+00 -1.134783076697653e+00 3.33089e-12 1.81331e-11 2 1.878490546747693e-01 1.878490546745992e-01 1.70086e-13 5.73819e-12 3 3.191957175845238e-01 3.191957175843737e-01 1.50158e-13 2.89282e-11 ----------------------------------------------------------------------------------------------------- 13 S 1 -1.293608876799775e+00 -1.293608876803910e+00 4.13491e-12 5.28688e-12 2 3.815746895986906e+00 3.815746895987573e+00 6.67022e-13 8.38618e-12 3 -1.385633960854165e+00 -1.385633960850766e+00 3.39906e-12 7.13345e-11 ----------------------------------------------------------------------------------------------------- 14 S 1 -1.633791182285146e+00 -1.633791182283369e+00 1.77702e-12 4.58145e-12 2 -1.938652639242397e+00 -1.938652639239617e+00 2.78044e-12 8.43259e-12 3 1.999205073690310e+00 1.999205073690079e+00 2.31370e-13 3.60267e-12 ----------------------------------------------------------------------------------------------------- 15 S 1 -5.234403242939911e-01 -5.234403242861996e-01 7.79155e-12 3.68038e-11 2 2.367773239123617e+00 2.367773239123557e+00 5.99520e-14 1.57629e-11 3 1.584977696576003e+00 1.584977696579480e+00 3.47655e-12 3.60008e-11 ----------------------------------------------------------------------------------------------------- 16 S 1 1.636184199005384e+00 1.636184199006481e+00 1.09712e-12 2.22100e-11 2 -1.365464567568812e+00 -1.365464567569539e+00 7.26752e-13 1.38234e-11 3 -1.729202889431187e+00 -1.729202889430832e+00 3.54383e-13 1.38130e-11 ----------------------------------------------------------------------------------------------------- 17 S 1 2.411790471127202e+00 2.411790471127342e+00 1.40332e-13 8.07354e-12 2 2.658619036627887e+00 2.658619036626712e+00 1.17550e-12 2.75118e-11 3 5.674577379007327e-02 5.674577379082434e-02 7.51066e-13 6.86510e-12 ----------------------------------------------------------------------------------------------------- 18 S 1 -2.021724872045364e+00 -2.021724872048799e+00 3.43503e-12 1.65659e-11 2 -3.739035779933940e+00 -3.739035779959231e+00 2.52918e-11 3.14553e-11 3 -3.286393178895260e+00 -3.286393178896449e+00 1.18883e-12 3.89804e-11 ----------------------------------------------------------------------------------------------------- 19 S 1 -1.132124237855485e+00 -1.132124237855971e+00 4.86056e-13 1.30500e-11 2 -3.960451700029357e-01 -3.960451700029593e-01 2.35922e-14 1.59778e-11 3 -1.293902881593489e+00 -1.293902881591590e+00 1.89937e-12 8.56915e-12 ----------------------------------------------------------------------------------------------------- 20 S 1 1.397032534809503e+00 1.397032534809022e+00 4.81171e-13 4.77445e-11 2 -2.840736135035103e-01 -2.840736135008122e-01 2.69806e-12 2.85796e-11 3 -2.001539849920440e+00 -2.001539849921605e+00 1.16573e-12 1.54619e-11 ----------------------------------------------------------------------------------------------------- 21 S 1 -3.035024153803862e+00 -3.035024153804893e+00 1.03029e-12 2.53970e-11 2 1.911980893341046e-01 1.911980893345329e-01 4.28241e-13 3.84353e-11 3 2.288528906754791e+00 2.288528906755086e+00 2.95763e-13 4.53166e-11 ----------------------------------------------------------------------------------------------------- 22 S 1 1.862056966028607e+00 1.862056966028697e+00 9.01501e-14 3.22919e-12 2 9.973888514374055e-01 9.973888514451678e-01 7.76224e-12 1.86057e-11 3 -9.791542208164501e-01 -9.791542208268178e-01 1.03677e-11 2.17499e-10 * ----------------------------------------------------------------------------------------------------- 23 S 1 -9.862298057825318e-01 -9.862298057816555e-01 8.76299e-13 1.33185e-11 2 -2.428262779225461e-01 -2.428262779251008e-01 2.55465e-12 3.16938e-10 * 3 -3.074490030678290e-01 -3.074490030681484e-01 3.19467e-13 4.65789e-12 ----------------------------------------------------------------------------------------------------- 24 S 1 1.159659035327356e+00 1.159659035326802e+00 5.54445e-13 3.33551e-11 2 -3.167096599851784e+00 -3.167096599851175e+00 6.09290e-13 8.67120e-11 3 3.837487405870557e+00 3.837487405867828e+00 2.72937e-12 2.02647e-11 ----------------------------------------------------------------------------------------------------- 25 S 1 -8.671141781910550e-01 -8.671141781916855e-01 6.30496e-13 2.80522e-11 2 9.548275494879862e-01 9.548275494999846e-01 1.19984e-11 6.30399e-11 3 1.429135762553227e+00 1.429135762556972e+00 3.74478e-12 8.53093e-11 ----------------------------------------------------------------------------------------------------- 26 S 1 -5.579087022766379e-01 -5.579087022785103e-01 1.87239e-12 3.34687e-11 2 1.166624182048680e+00 1.166624182074256e+00 2.55753e-11 2.71896e-11 3 1.263162979044007e+00 1.263162979053177e+00 9.16978e-12 3.20495e-11 ----------------------------------------------------------------------------------------------------- 27 S 1 -2.268722404381658e+00 -2.268722404376229e+00 5.42899e-12 1.13167e-11 2 2.434433375728984e+00 2.434433375728506e+00 4.77840e-13 2.98961e-11 3 2.172764295597925e+00 2.172764295598150e+00 2.25153e-13 1.07674e-11 ----------------------------------------------------------------------------------------------------- 28 S 1 1.301134828986403e+00 1.301134828986928e+00 5.25135e-13 3.70441e-11 2 -1.122378493126469e+00 -1.122378493125779e+00 6.90559e-13 1.77007e-11 3 -9.323780379577009e-01 -9.323780379542876e-01 3.41327e-12 4.95580e-11 ----------------------------------------------------------------------------------------------------- 29 S 1 2.441054099027367e+00 2.441054099028575e+00 1.20748e-12 6.79319e-11 2 2.286485034902713e+00 2.286485034888169e+00 1.45435e-11 3.92337e-10 * 3 -3.644602144113005e+00 -3.644602144108731e+00 4.27391e-12 2.54108e-11 ----------------------------------------------------------------------------------------------------- 30 S 1 -2.679040971560880e+00 -2.679040971568872e+00 7.99183e-12 7.41851e-12 2 -2.524087752609870e+00 -2.524087752609244e+00 6.25722e-13 1.12883e-11 3 -1.399998597337305e-01 -1.399998597269976e-01 6.73295e-12 2.66345e-11 ----------------------------------------------------------------------------------------------------- 31 S 1 1.000671188946614e+00 1.000671188946034e+00 5.79092e-13 2.93765e-12 2 2.154161813131384e+00 2.154161813127664e+00 3.71969e-12 3.12532e-11 3 -8.012348193697658e-02 -8.012348193478067e-02 2.19591e-12 6.52779e-12 ----------------------------------------------------------------------------------------------------- 32 S 1 8.576279068403396e-01 8.576279068442050e-01 3.86535e-12 4.90055e-11 2 -8.809898370970899e-01 -8.809898370970405e-01 4.94049e-14 4.10497e-11 3 -7.944145643022605e-01 -7.944145642924123e-01 9.84823e-12 1.60255e-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 = 30, direction = 3: |F_model - F_numer| error = --------------------------------- = 4.80925e-11 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 = 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 1.256193617423996e+00 1.25544e-12 3.57314e-12 2 1.484093157983566e+00 1.484093157990153e+00 6.58629e-12 7.20890e-12 3 1.199722821802646e+00 1.199722821801703e+00 9.42801e-13 2.41629e-12 ----------------------------------------------------------------------------------------------------- 2 Se 1 -6.989937281400803e-01 -6.989937281401575e-01 7.71605e-14 3.25573e-12 2 7.070073431074104e-01 7.070073431069996e-01 4.10783e-13 6.57208e-12 3 1.472331701969819e+00 1.472331701970990e+00 1.17106e-12 1.01097e-11 ----------------------------------------------------------------------------------------------------- 3 Se 1 -1.193894108141172e+00 -1.193894108140474e+00 6.98330e-13 1.40032e-11 2 -1.765411590838184e+00 -1.765411590838091e+00 9.28146e-14 4.55902e-12 3 -3.351758719968903e+00 -3.351758719971046e+00 2.14273e-12 5.69722e-12 ----------------------------------------------------------------------------------------------------- 4 Se 1 1.623162007504278e+00 1.623162007506840e+00 2.56217e-12 1.17522e-11 2 6.196032156711210e-01 6.196032156724713e-01 1.35036e-12 1.90261e-10 * 3 -6.035857698181628e-01 -6.035857698217186e-01 3.55582e-12 1.41105e-11 ----------------------------------------------------------------------------------------------------- 5 Se 1 7.271582314584371e-01 7.271582314581947e-01 2.42362e-13 4.29989e-12 2 1.541746524177801e+00 1.541746524176888e+00 9.13047e-13 5.24136e-12 3 1.495349121234924e+00 1.495349121236154e+00 1.23013e-12 2.65543e-12 ----------------------------------------------------------------------------------------------------- 6 Se 1 -1.783635835653798e+00 -1.783635835653475e+00 3.22187e-13 1.56424e-11 2 6.818445561859677e-01 6.818445561845913e-01 1.37645e-12 1.19009e-11 3 7.849294040593948e-01 7.849294040600377e-01 6.42930e-13 3.49121e-12 ----------------------------------------------------------------------------------------------------- 7 Se 1 -1.103067596193750e+00 -1.103067596194206e+00 4.55636e-13 2.61979e-11 2 1.559430763590798e-01 1.559430763601587e-01 1.07900e-12 1.11895e-11 3 3.221248590881292e-01 3.221248590869350e-01 1.19416e-12 1.13914e-12 ----------------------------------------------------------------------------------------------------- 8 Se 1 1.577871639742502e+00 1.577871639740892e+00 1.61005e-12 4.55747e-12 2 2.398117512817712e+00 2.398117512821059e+00 3.34621e-12 3.58913e-11 3 -2.469469242351728e+00 -2.469469242349937e+00 1.79101e-12 1.75984e-11 ----------------------------------------------------------------------------------------------------- 9 Se 1 5.209876227410384e-01 5.209876227408191e-01 2.19269e-13 6.51931e-11 * 2 -1.370131442257608e+00 -1.370131442258797e+00 1.18860e-12 7.23777e-12 3 1.099766922488191e+00 1.099766922487701e+00 4.90719e-13 1.22846e-11 ----------------------------------------------------------------------------------------------------- 10 Se 1 9.634816323584691e-01 9.634816323591070e-01 6.37934e-13 7.20446e-12 2 -8.405840724069361e-01 -8.405840724064982e-01 4.37872e-13 4.84457e-12 3 1.286512505545583e+00 1.286512505546203e+00 6.19949e-13 3.93063e-12 ----------------------------------------------------------------------------------------------------- 11 Se 1 -1.775996721159827e+00 -1.775996721154886e+00 4.94116e-12 3.16498e-11 2 -9.394186332301313e-01 -9.394186332304673e-01 3.35953e-13 1.16349e-11 3 3.840107175189006e-01 3.840107175199552e-01 1.05455e-12 1.93146e-11 ----------------------------------------------------------------------------------------------------- 12 Se 1 1.389900454067992e+00 1.389900454068531e+00 5.38458e-13 1.14819e-11 2 -1.481444399848454e+00 -1.481444399846986e+00 1.46794e-12 4.08162e-12 3 7.585108159004357e-01 7.585108159027205e-01 2.28484e-12 1.38606e-11 ----------------------------------------------------------------------------------------------------- 13 Se 1 5.486988402337638e-01 5.486988402340754e-01 3.11640e-13 1.09724e-11 2 3.532411354604101e-01 3.532411354609026e-01 4.92439e-13 8.12683e-12 3 9.189747542511474e-01 9.189747542517184e-01 5.70988e-13 2.52703e-11 ----------------------------------------------------------------------------------------------------- 14 Se 1 -1.260647432066695e+00 -1.260647432064507e+00 2.18825e-12 6.84341e-12 2 -1.439182983109279e+00 -1.439182983110169e+00 8.89955e-13 5.44653e-12 3 1.246622383816931e+00 1.246622383818091e+00 1.15974e-12 3.96261e-12 ----------------------------------------------------------------------------------------------------- 15 Se 1 -1.267879363843143e+00 -1.267879363843551e+00 4.08118e-13 1.99369e-11 2 -3.640450972002789e-01 -3.640450971985960e-01 1.68293e-12 1.07340e-11 3 -5.816674555019106e-01 -5.816674555024519e-01 5.41345e-13 1.08471e-11 ----------------------------------------------------------------------------------------------------- 16 Se 1 6.296590098823637e-01 6.296590098831600e-01 7.96363e-13 1.72771e-11 2 2.497691631941727e-02 2.497691632185417e-02 2.43690e-12 3.77634e-12 3 -1.969820865670761e+00 -1.969820865673468e+00 2.70695e-12 2.79274e-11 ----------------------------------------------------------------------------------------------------- 17 Se 1 -7.489238456872410e-01 -7.489238456885881e-01 1.34703e-12 7.59171e-13 2 3.634262209597012e-01 3.634262209604538e-01 7.52565e-13 1.07796e-11 3 1.195278752070511e+00 1.195278752069160e+00 1.35114e-12 3.43836e-12 ----------------------------------------------------------------------------------------------------- 18 Se 1 -1.067037696437822e+00 -1.067037696442126e+00 4.30456e-12 8.78830e-12 2 4.739166550806729e+00 4.739166550806128e+00 6.01297e-13 1.04174e-11 3 2.845374705575511e+00 2.845374705574580e+00 9.30811e-13 2.07616e-11 ----------------------------------------------------------------------------------------------------- 19 Se 1 -1.652469922139620e-01 -1.652469922146425e-01 6.80511e-13 1.99180e-11 2 1.747212026138020e+00 1.747212026138100e+00 7.97140e-14 2.25282e-11 3 -1.842749808769195e+00 -1.842749808769221e+00 2.62013e-14 9.51883e-12 ----------------------------------------------------------------------------------------------------- 20 Se 1 2.405174746117882e+00 2.405174746117665e+00 2.17160e-13 2.60680e-12 2 3.810660749855160e-01 3.810660749856240e-01 1.08025e-13 1.84813e-11 3 -2.188256430788367e+00 -2.188256430787389e+00 9.77884e-13 1.65654e-11 ----------------------------------------------------------------------------------------------------- 21 Se 1 1.620145120130971e+00 1.620145120129615e+00 1.35647e-12 7.28950e-12 2 -2.219698016037809e+00 -2.219698016037874e+00 6.57252e-14 5.22902e-11 3 2.626574331194677e+00 2.626574331197720e+00 3.04290e-12 3.77476e-13 ----------------------------------------------------------------------------------------------------- 22 Se 1 1.693482691338103e-01 1.693482691356503e-01 1.84006e-12 2.43904e-11 2 4.792882035705400e-01 4.792882035705992e-01 5.92304e-14 6.01469e-11 3 -2.583749218072048e-01 -2.583749218081690e-01 9.64118e-13 1.57713e-12 ----------------------------------------------------------------------------------------------------- 23 Se 1 -4.841077008422763e-01 -4.841077008431267e-01 8.50320e-13 5.74302e-12 2 6.220723931642668e-01 6.220723931645106e-01 2.43805e-13 1.98073e-11 3 -9.377904211892393e-01 -9.377904211908860e-01 1.64668e-12 1.60115e-11 ----------------------------------------------------------------------------------------------------- 24 Se 1 -1.694014116542479e+00 -1.694014116541187e+00 1.29119e-12 2.45310e-11 2 8.340201940359900e-02 8.340201940104171e-02 2.55729e-12 9.79955e-12 3 -5.989613846031325e-01 -5.989613846057258e-01 2.59326e-12 2.02859e-11 ----------------------------------------------------------------------------------------------------- 25 Se 1 2.441688001808690e+00 2.441688001811438e+00 2.74847e-12 1.19056e-11 2 6.794445803842616e-01 6.794445803827206e-01 1.54099e-12 2.61459e-11 3 5.351870366702468e-01 5.351870366674014e-01 2.84539e-12 2.24800e-11 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.811720998120837e+00 -1.811720998119782e+00 1.05538e-12 6.95677e-11 * 2 -1.096213505094982e+00 -1.096213505095159e+00 1.76748e-13 9.50862e-12 3 1.482548642649097e+00 1.482548642648988e+00 1.08136e-13 1.49476e-11 ----------------------------------------------------------------------------------------------------- 27 Se 1 1.410095188405687e-01 1.410095188438596e-01 3.29092e-12 2.35733e-11 2 -5.468892149090416e-02 -5.468892148985692e-02 1.04724e-12 5.63159e-11 3 -2.392422089296943e+00 -2.392422089298924e+00 1.98153e-12 2.51044e-12 ----------------------------------------------------------------------------------------------------- 28 Se 1 1.059974650596099e+00 1.059974650590887e+00 5.21205e-12 3.06102e-11 2 -1.475325130648896e+00 -1.475325130648479e+00 4.17000e-13 8.63265e-12 3 -1.645426657829802e+00 -1.645426657829857e+00 5.48450e-14 1.43807e-11 ----------------------------------------------------------------------------------------------------- 29 Se 1 -2.470932691994465e-01 -2.470932692055736e-01 6.12710e-12 3.90851e-12 2 -2.225516738027979e+00 -2.225516738020897e+00 7.08189e-12 1.79610e-10 * 3 1.686627895462227e+00 1.686627895464562e+00 2.33524e-12 2.79441e-11 ----------------------------------------------------------------------------------------------------- 30 Se 1 -7.908103231356397e-01 -7.908103231341345e-01 1.50524e-12 3.24973e-12 2 -1.693232789478447e-01 -1.693232789467454e-01 1.09923e-12 4.45136e-12 3 1.606476417778804e-01 1.606476417769948e-01 8.85542e-13 1.05715e-11 ----------------------------------------------------------------------------------------------------- 31 Se 1 -3.979471970509524e-01 -3.979471970503062e-01 6.46205e-13 7.98472e-13 2 1.977579819339651e-01 1.977579819352836e-01 1.31847e-12 1.45105e-11 3 -5.778945969578333e-01 -5.778945969547246e-01 3.10874e-12 1.60140e-11 ----------------------------------------------------------------------------------------------------- 32 Se 1 -5.834364376104872e-01 -5.834364376111331e-01 6.45817e-13 2.98195e-11 2 -1.818425680289795e+00 -1.818425680293579e+00 3.78386e-12 8.40417e-12 3 -2.082916648523067e+00 -2.082916648523792e+00 7.25642e-13 1.57376e-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 = 16, direction = 2: |F_model - F_numer| error = --------------------------------- = 9.75663e-11 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 = Te | a0 = 5.14200019836 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 6.651721691439163e-01 6.651721691448310e-01 9.14713e-13 4.63551e-12 2 1.069584860384439e+00 1.069584860384164e+00 2.75779e-13 6.39910e-12 3 5.250400978988955e-01 5.250400978987764e-01 1.19127e-13 3.34899e-12 ----------------------------------------------------------------------------------------------------- 2 Te 1 8.403894702954437e-02 8.403894702819460e-02 1.34977e-12 3.72012e-12 2 2.517870626531461e-01 2.517870626518539e-01 1.29219e-12 5.30159e-12 3 1.695604547919580e+00 1.695604547920135e+00 5.55556e-13 4.11893e-12 ----------------------------------------------------------------------------------------------------- 3 Te 1 -5.058840585998886e-02 -5.058840586146186e-02 1.47300e-12 1.78196e-12 2 1.551291424214222e+00 1.551291424216118e+00 1.89582e-12 4.04365e-12 3 3.292363761991839e-01 3.292363761992066e-01 2.27041e-14 3.28848e-12 ----------------------------------------------------------------------------------------------------- 4 Te 1 -8.490079020991140e-02 -8.490079020878857e-02 1.12282e-12 9.73838e-12 2 -1.321047520240610e+00 -1.321047520239374e+00 1.23568e-12 1.42464e-12 3 -1.733223687051001e+00 -1.733223687050419e+00 5.81979e-13 2.09108e-11 ----------------------------------------------------------------------------------------------------- 5 Te 1 8.007728102527709e-02 8.007728102544125e-02 1.64160e-13 2.45730e-12 2 1.173629088744820e+00 1.173629088744687e+00 1.32783e-13 2.13962e-12 3 1.455994264822609e+00 1.455994264821972e+00 6.37268e-13 7.27085e-12 ----------------------------------------------------------------------------------------------------- 6 Te 1 -1.678838183666183e+00 -1.678838183665738e+00 4.44755e-13 3.92064e-12 2 5.944499627626759e-02 5.944499627580890e-02 4.58682e-13 2.30986e-12 3 1.460990212385841e+00 1.460990212382328e+00 3.51252e-12 4.32787e-12 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.163088272837919e+00 -1.163088272836420e+00 1.49902e-12 3.43103e-12 2 1.397694206079142e+00 1.397694206079159e+00 1.75415e-14 1.26477e-12 3 -3.389475165968319e-01 -3.389475165948209e-01 2.01100e-12 1.56978e-10 * ----------------------------------------------------------------------------------------------------- 8 Te 1 3.837033641298924e-02 3.837033641183948e-02 1.14975e-12 1.15316e-11 2 -1.824924579815703e+00 -1.824924579817149e+00 1.44529e-12 1.59650e-11 3 -9.394251161020888e-01 -9.394251161013064e-01 7.82374e-13 1.86436e-11 ----------------------------------------------------------------------------------------------------- 9 Te 1 9.763077298689643e-01 9.763077298705786e-01 1.61426e-12 3.45446e-12 2 -1.770027571561735e+00 -1.770027571560663e+00 1.07159e-12 3.96727e-12 3 3.637960162844208e-01 3.637960162831812e-01 1.23962e-12 8.52884e-12 ----------------------------------------------------------------------------------------------------- 10 Te 1 1.168466174460249e+00 1.168466174458794e+00 1.45506e-12 8.84692e-12 2 -9.394720899575002e-01 -9.394720899562783e-01 1.22191e-12 3.68983e-12 3 3.647956687661538e-01 3.647956687646022e-01 1.55165e-12 7.74270e-12 ----------------------------------------------------------------------------------------------------- 11 Te 1 -1.561333718617614e+00 -1.561333718615062e+00 2.55196e-12 7.41673e-12 2 1.262766271475057e+00 1.262766271475168e+00 1.10134e-13 4.78972e-12 3 -2.554475241676289e+00 -2.554475241677642e+00 1.35270e-12 1.96789e-11 ----------------------------------------------------------------------------------------------------- 12 Te 1 2.617270037237258e-01 2.617270037223479e-01 1.37790e-12 2.13049e-11 2 -5.146851155678296e-01 -5.146851155675215e-01 3.08087e-13 8.06211e-12 3 1.332513025789890e+00 1.332513025788782e+00 1.10822e-12 5.27334e-12 ----------------------------------------------------------------------------------------------------- 13 Te 1 1.298264375370899e-01 1.298264375371602e-01 7.03326e-14 3.66321e-12 2 -6.662555948112880e-02 -6.662555948162516e-02 4.96353e-13 2.97121e-12 3 1.248670706638171e+00 1.248670706638021e+00 1.49880e-13 9.93894e-12 ----------------------------------------------------------------------------------------------------- 14 Te 1 -1.311899569334037e+00 -1.311899569334340e+00 3.03091e-13 1.24707e-11 2 -1.322489960612877e+00 -1.322489960613103e+00 2.25597e-13 6.68554e-12 3 1.147221448595654e+00 1.147221448594784e+00 8.69083e-13 2.34406e-11 ----------------------------------------------------------------------------------------------------- 15 Te 1 1.901393900019260e+00 1.901393900018461e+00 7.98472e-13 8.88201e-12 2 -1.331590953278641e+00 -1.331590953280526e+00 1.88494e-12 1.28570e-11 3 -2.267676895561073e+00 -2.267676895561519e+00 4.45421e-13 5.21583e-12 ----------------------------------------------------------------------------------------------------- 16 Te 1 -7.886799445460881e-01 -7.886799445463810e-01 2.92877e-13 2.96724e-11 2 2.463530907119077e+00 2.463530907117419e+00 1.65867e-12 4.33809e-11 3 -2.419548976213556e+00 -2.419548976212147e+00 1.40865e-12 1.12368e-11 ----------------------------------------------------------------------------------------------------- 17 Te 1 1.210301615667792e+00 1.210301615671841e+00 4.04898e-12 1.07938e-11 2 1.549758065383554e+00 1.549758065380865e+00 2.68852e-12 1.38376e-10 * 3 1.028867507513327e-01 1.028867507507977e-01 5.35044e-13 3.11252e-12 ----------------------------------------------------------------------------------------------------- 18 Te 1 1.036886792147460e+00 1.036886792148238e+00 7.77822e-13 7.33258e-12 2 -1.391031482453438e+00 -1.391031482461293e+00 7.85461e-12 2.47520e-11 3 2.037918638815175e+00 2.037918638814721e+00 4.53415e-13 7.18581e-12 ----------------------------------------------------------------------------------------------------- 19 Te 1 -4.639828372396947e-01 -4.639828372374735e-01 2.22117e-12 1.29788e-11 2 1.137631666225076e+00 1.137631666219856e+00 5.22049e-12 1.17175e-11 3 -1.030339514539246e+00 -1.030339514541150e+00 1.90381e-12 5.31353e-12 ----------------------------------------------------------------------------------------------------- 20 Te 1 1.696707010729769e+00 1.696707010732591e+00 2.82196e-12 2.04110e-11 2 -4.666145352589373e-01 -4.666145352640076e-01 5.07028e-12 1.50717e-11 3 -1.081425803192261e+00 -1.081425803191997e+00 2.64233e-13 1.34557e-11 ----------------------------------------------------------------------------------------------------- 21 Te 1 7.140593157322720e-01 7.140593157266140e-01 5.65803e-12 1.68633e-11 2 1.295398594025521e+00 1.295398594026197e+00 6.75904e-13 6.99396e-12 3 -1.929939712986302e-01 -1.929939712961203e-01 2.50991e-12 7.76754e-12 ----------------------------------------------------------------------------------------------------- 22 Te 1 -1.240363036847699e+00 -1.240363036848196e+00 4.96270e-13 1.10831e-11 2 3.170444693903199e-01 3.170444693947651e-01 4.44517e-12 8.85508e-12 3 2.228492704293275e-01 2.228492704293234e-01 4.10783e-15 3.70872e-11 ----------------------------------------------------------------------------------------------------- 23 Te 1 -1.151906182999142e+00 -1.151906183001920e+00 2.77844e-12 7.03126e-12 2 1.012389960067591e+00 1.012389960067577e+00 1.42109e-14 1.21840e-11 3 -9.485382817632927e-01 -9.485382817619266e-01 1.36613e-12 2.70347e-11 ----------------------------------------------------------------------------------------------------- 24 Te 1 -7.272823180393417e-01 -7.272823180425285e-01 3.18678e-12 4.66538e-12 2 -6.822556203457227e-01 -6.822556203475247e-01 1.80200e-12 1.62219e-11 3 -1.215624723146287e+00 -1.215624723153425e+00 7.13785e-12 1.51936e-11 ----------------------------------------------------------------------------------------------------- 25 Te 1 3.434835422734701e-01 3.434835422701258e-01 3.34427e-12 1.01609e-11 2 1.470547031778793e+00 1.470547031775189e+00 3.60445e-12 5.50067e-11 * 3 6.381652972708880e-01 6.381652972682847e-01 2.60325e-12 1.49853e-11 ----------------------------------------------------------------------------------------------------- 26 Te 1 -9.874318327765642e-01 -9.874318327795187e-01 2.95453e-12 3.80010e-11 2 -6.757939453981047e-01 -6.757939453840957e-01 1.40090e-11 2.80270e-11 3 -2.509582135682405e-01 -2.509582135672742e-01 9.66338e-13 1.99376e-11 ----------------------------------------------------------------------------------------------------- 27 Te 1 -9.272035519945100e-01 -9.272035519894546e-01 5.05540e-12 1.56422e-11 2 -1.423410717406144e+00 -1.423410717402910e+00 3.23386e-12 1.95566e-11 3 -1.236982481940589e+00 -1.236982481941998e+00 1.40887e-12 1.43197e-11 ----------------------------------------------------------------------------------------------------- 28 Te 1 1.215034415737136e+00 1.215034415736436e+00 6.99218e-13 3.15401e-11 2 -8.864874886250984e-01 -8.864874886257894e-01 6.91003e-13 4.49962e-12 3 -8.641309859305785e-01 -8.641309859288628e-01 1.71563e-12 7.51366e-12 ----------------------------------------------------------------------------------------------------- 29 Te 1 -5.643154418909252e-01 -5.643154418915542e-01 6.29052e-13 2.99260e-11 2 -1.888200280706316e+00 -1.888200280707808e+00 1.49170e-12 9.10116e-12 3 4.194002015959539e+00 4.194002015948962e+00 1.05764e-11 1.12532e-11 ----------------------------------------------------------------------------------------------------- 30 Te 1 5.049423198205119e-01 5.049423198274327e-01 6.92080e-12 4.26683e-11 2 1.350475511124806e-01 1.350475511096025e-01 2.87806e-12 4.14285e-12 3 1.439002544485294e+00 1.439002544482025e+00 3.26850e-12 1.59819e-11 ----------------------------------------------------------------------------------------------------- 31 Te 1 -6.136448724499817e-01 -6.136448724563190e-01 6.33738e-12 1.08329e-11 2 8.339610054659048e-01 8.339610054689224e-01 3.01759e-12 1.26351e-11 3 -1.163153434913094e+00 -1.163153434912454e+00 6.39711e-13 1.25833e-11 ----------------------------------------------------------------------------------------------------- 32 Te 1 1.288663967980173e+00 1.288663967979816e+00 3.57936e-13 1.23412e-11 2 -4.768497396856251e-01 -4.768497396874606e-01 1.83553e-12 6.25622e-12 3 -3.212420395188953e-01 -3.212420395179950e-01 9.00335e-13 1.18013e-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 = 8, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.99647e-11 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 = Zn | a0 = 4.00899982452 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 -7.328993436405162e-01 -7.328993436413626e-01 8.46323e-13 2.77212e-12 2 -7.169498611165295e-01 -7.169498611162857e-01 2.43805e-13 5.17442e-12 3 -1.097959380672851e-01 -1.097959380672325e-01 5.25552e-14 2.70443e-12 ----------------------------------------------------------------------------------------------------- 2 Zn 1 3.060671947590922e+00 3.060671947593146e+00 2.22400e-12 1.16045e-11 2 -9.470369498924299e-01 -9.470369498922626e-01 1.67311e-13 3.78719e-12 3 -2.585344048800631e+00 -2.585344048800471e+00 1.59872e-13 3.22453e-12 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -1.873432071812708e+00 -1.873432071813169e+00 4.60076e-13 7.66942e-12 2 -1.384573485375717e+00 -1.384573485374749e+00 9.68114e-13 2.67630e-12 3 4.708023700870153e-01 4.708023700856299e-01 1.38534e-12 2.13075e-11 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -2.112965842759640e+00 -2.112965842760740e+00 1.10001e-12 2.52554e-12 2 -1.063487450923818e+00 -1.063487450924613e+00 7.94920e-13 5.42877e-12 3 2.532005698840758e+00 2.532005698841875e+00 1.11688e-12 1.11111e-12 ----------------------------------------------------------------------------------------------------- 5 Zn 1 -2.146545535632943e+00 -2.146545535632592e+00 3.51275e-13 3.46478e-12 2 -2.331181763879179e+00 -2.331181763879155e+00 2.44249e-14 8.17568e-12 3 -6.844727924737184e-01 -6.844727924740360e-01 3.17635e-13 5.65936e-12 ----------------------------------------------------------------------------------------------------- 6 Zn 1 2.011607848020540e+00 2.011607848020691e+00 1.50546e-13 9.41691e-12 2 2.040767339232295e+00 2.040767339232074e+00 2.21601e-13 8.72769e-12 3 -1.846801700603697e-01 -1.846801700595421e-01 8.27644e-13 1.55218e-12 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -4.335288883519436e-01 -4.335288883522174e-01 2.73781e-13 6.68682e-12 2 2.384144964583943e-01 2.384144964571038e-01 1.29055e-12 1.00955e-12 3 5.379652432156296e-01 5.379652432161875e-01 5.57998e-13 8.65097e-12 ----------------------------------------------------------------------------------------------------- 8 Zn 1 6.376993006928369e-01 6.376993006963726e-01 3.53573e-12 7.66187e-12 2 1.680323014132423e+00 1.680323014131694e+00 7.28528e-13 3.88245e-12 3 1.422329592886721e+00 1.422329592886674e+00 4.72955e-14 6.51545e-12 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -6.521730855480423e-01 -6.521730855490016e-01 9.59233e-13 7.61269e-12 2 1.099489014059047e+00 1.099489014059119e+00 7.21645e-14 8.70859e-12 3 -6.314250723594195e-01 -6.314250723595815e-01 1.61982e-13 2.50899e-12 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -2.082825008737344e-01 -2.082825008733526e-01 3.81750e-13 1.58383e-11 2 -7.899638303300998e-01 -7.899638303310679e-01 9.68114e-13 4.41813e-12 3 1.158079195775607e+00 1.158079195776608e+00 1.00053e-12 2.69362e-12 ----------------------------------------------------------------------------------------------------- 11 Zn 1 2.255706823134996e+00 2.255706823136844e+00 1.84741e-12 1.16898e-11 2 2.028771585507953e+00 2.028771585506064e+00 1.88871e-12 9.09761e-12 3 1.938340297742441e+00 1.938340297745303e+00 2.86193e-12 1.11311e-10 * ----------------------------------------------------------------------------------------------------- 12 Zn 1 7.470081273169630e-01 7.470081273176281e-01 6.65135e-13 2.65865e-12 2 -4.449493391659522e-02 -4.449493391728821e-02 6.92987e-13 1.84783e-12 3 -1.673167887710146e-01 -1.673167887728738e-01 1.85918e-12 4.23075e-12 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -3.737792306788584e-01 -3.737792306793520e-01 4.93605e-13 6.93273e-12 2 6.012327284703965e-01 6.012327284707959e-01 3.99347e-13 5.29210e-12 3 -2.039165840790972e-01 -2.039165840790199e-01 7.72715e-14 1.62678e-12 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -5.439603034673182e-01 -5.439603034672422e-01 7.59393e-14 6.52789e-12 2 -8.592544462874238e-01 -8.592544462867623e-01 6.61471e-13 9.95004e-12 3 5.382458417229277e-01 5.382458417227380e-01 1.89626e-13 7.97140e-13 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.700350254937107e+00 1.700350254936170e+00 9.37028e-13 1.54998e-11 2 5.131567407042311e-01 5.131567407024913e-01 1.73983e-12 8.51508e-12 3 -8.860706351909264e-01 -8.860706351899329e-01 9.93539e-13 4.29923e-12 ----------------------------------------------------------------------------------------------------- 16 Zn 1 1.071055701097472e-01 1.071055701089836e-01 7.63653e-13 1.70769e-12 2 7.073144089967268e-01 7.073144089972221e-01 4.95270e-13 3.42748e-12 3 -1.360487597887564e+00 -1.360487597893423e+00 5.85909e-12 2.70644e-11 ----------------------------------------------------------------------------------------------------- 17 Zn 1 1.300175102247613e+00 1.300175102247491e+00 1.21680e-13 5.23270e-12 2 1.085571277014960e+00 1.085571277014695e+00 2.64677e-13 7.67697e-12 3 -1.533460182385346e-01 -1.533460182369525e-01 1.58212e-12 6.78069e-12 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -2.645287370068758e+00 -2.645287370068582e+00 1.76748e-13 1.71729e-11 2 -9.520031122716086e-01 -9.520031122679496e-01 3.65896e-12 1.18160e-11 3 -3.757909432021904e+00 -3.757909432020328e+00 1.57563e-12 1.75882e-11 ----------------------------------------------------------------------------------------------------- 19 Zn 1 -6.999888535372202e-01 -6.999888535371995e-01 2.06501e-14 3.19300e-12 2 -9.329615766143301e-01 -9.329615766138367e-01 4.93383e-13 1.55747e-10 * 3 -5.498936959681024e-02 -5.498936959739553e-02 5.85289e-13 5.28160e-12 ----------------------------------------------------------------------------------------------------- 20 Zn 1 2.679223857254949e-01 2.679223857246433e-01 8.51652e-13 5.89034e-12 2 -2.528303197713568e-01 -2.528303197715661e-01 2.09277e-13 1.59541e-11 3 -6.264016221175061e-01 -6.264016221195932e-01 2.08711e-12 5.95205e-11 * ----------------------------------------------------------------------------------------------------- 21 Zn 1 7.613366806777013e-01 7.613366806801161e-01 2.41474e-12 5.42555e-12 2 7.441922258520675e-01 7.441922258537650e-01 1.69753e-12 1.15451e-11 3 9.465585368928473e-01 9.465585368924228e-01 4.24549e-13 9.84612e-12 ----------------------------------------------------------------------------------------------------- 22 Zn 1 3.272846789429199e-01 3.272846789418934e-01 1.02651e-12 2.25476e-11 2 -3.418276846508995e+00 -3.418276846506220e+00 2.77423e-12 1.81495e-11 3 -2.247359723712145e+00 -2.247359723710582e+00 1.56364e-12 3.59579e-12 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -5.955003485200810e-01 -5.955003485209962e-01 9.15157e-13 7.12785e-12 2 4.614263525556311e-01 4.614263525561393e-01 5.08205e-13 1.16178e-11 3 -1.007142229720149e+00 -1.007142229723144e+00 2.99516e-12 7.35678e-12 ----------------------------------------------------------------------------------------------------- 24 Zn 1 2.261874913932574e+00 2.261874913932277e+00 2.97096e-13 1.10769e-11 2 -1.827214147714513e+00 -1.827214147716815e+00 2.30216e-12 2.04916e-11 3 2.995672364975622e+00 2.995672364973593e+00 2.02904e-12 2.87863e-11 ----------------------------------------------------------------------------------------------------- 25 Zn 1 8.218123241295258e-01 8.218123241268614e-01 2.66431e-12 7.86227e-12 2 -3.411371869802713e-01 -3.411371869800774e-01 1.93900e-13 1.48928e-11 3 8.064968264927892e-01 8.064968264922022e-01 5.86975e-13 2.26896e-12 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -8.040244658788596e-01 -8.040244658770419e-01 1.81766e-12 9.12381e-12 2 -1.041566450975630e+00 -1.041566450972454e+00 3.17635e-12 3.23206e-11 3 1.134443958717253e+00 1.134443958716089e+00 1.16396e-12 1.17955e-11 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -1.524431536636647e+00 -1.524431536642976e+00 6.32894e-12 2.30409e-11 2 3.458342611038954e+00 3.458342611038187e+00 7.67386e-13 4.23839e-12 3 7.629553364260966e-01 7.629553364283095e-01 2.21290e-12 1.12289e-11 ----------------------------------------------------------------------------------------------------- 28 Zn 1 7.542898751489729e-01 7.542898751468620e-01 2.11098e-12 6.60116e-12 2 -7.809705412260246e-01 -7.809705412243155e-01 1.70908e-12 1.63880e-11 3 -8.997623815819100e-01 -8.997623815863030e-01 4.39293e-12 1.75205e-11 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -7.169302355526478e-01 -7.169302355521062e-01 5.41567e-13 2.81252e-11 2 1.813379871518985e+00 1.813379871516415e+00 2.56994e-12 1.57416e-11 3 -6.499345379319140e-01 -6.499345379304320e-01 1.48204e-12 1.35489e-11 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -7.500966996530191e-01 -7.500966996487832e-01 4.23583e-12 1.57172e-11 2 -8.809862935854388e-01 -8.809862935836128e-01 1.82598e-12 5.94014e-12 3 1.025183513019642e-01 1.025183513012098e-01 7.54369e-13 7.75829e-13 ----------------------------------------------------------------------------------------------------- 31 Zn 1 2.914318876967890e-01 2.914318876921884e-01 4.60054e-12 5.91649e-12 2 3.220601750816818e+00 3.220601750816642e+00 1.75859e-13 3.28937e-12 3 1.959819814143917e+00 1.959819814142003e+00 1.91402e-12 1.54559e-11 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -4.924514076917641e-01 -4.924514076925972e-01 8.33111e-13 1.44889e-11 2 -1.128094218988919e+00 -1.128094218987162e+00 1.75704e-12 1.93674e-11 3 -1.095878486610692e+00 -1.095878486611569e+00 8.76632e-13 7.60763e-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 = 1: |F_model - F_numer| error = --------------------------------- = 1.57860e-11 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 = 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 1.714949726600397e-01 1.714949726600379e-01 1.74860e-15 1.86751e-12 2 -7.209435046096930e-01 -7.209435046090070e-01 6.86007e-13 3.09985e-12 3 2.636022784568879e-01 2.636022784571541e-01 2.66176e-13 6.47704e-13 ----------------------------------------------------------------------------------------------------- 2 Se 1 4.061386787540482e+00 4.061386787542893e+00 2.41052e-12 3.08908e-12 2 -2.007066268939001e+00 -2.007066268940771e+00 1.77014e-12 4.92451e-12 3 -5.073210632402120e-01 -5.073210632405044e-01 2.92433e-13 1.06011e-11 ----------------------------------------------------------------------------------------------------- 3 Hg 1 -1.829632653105034e+00 -1.829632653104654e+00 3.80362e-13 4.40736e-12 2 -3.132801115193403e-01 -3.132801115193966e-01 5.62883e-14 1.15853e-11 3 3.271651449692053e-02 3.271651449656057e-02 3.59969e-13 8.80781e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -1.163839580044396e+00 -1.163839580043939e+00 4.56524e-13 1.19156e-11 2 1.218531298341004e-01 1.218531298346266e-01 5.26190e-13 8.56321e-12 3 1.953153633182957e+00 1.953153633184014e+00 1.05715e-12 1.15790e-11 ----------------------------------------------------------------------------------------------------- 5 Cd 1 -8.274739559632609e-01 -8.274739559633197e-01 5.88418e-14 6.05738e-13 2 -5.511916048549488e-01 -5.511916048542487e-01 7.00107e-13 6.91303e-12 3 -6.578659581357086e-01 -6.578659581355145e-01 1.94067e-13 1.57951e-12 ----------------------------------------------------------------------------------------------------- 6 Zn 1 2.100390689547335e+00 2.100390689546633e+00 7.01661e-13 6.19238e-12 2 7.381089711889059e-01 7.381089711884894e-01 4.16556e-13 6.62792e-12 3 -1.062569743478293e+00 -1.062569743477592e+00 7.00329e-13 5.53624e-12 ----------------------------------------------------------------------------------------------------- 7 Te 1 3.134352811721442e+00 3.134352811721587e+00 1.45217e-13 5.89617e-12 2 -2.111887945586296e+00 -2.111887945588721e+00 2.42473e-12 1.09686e-11 3 -1.654853604508847e+00 -1.654853604508814e+00 3.28626e-14 8.88978e-12 ----------------------------------------------------------------------------------------------------- 8 Te 1 -3.277172615284741e+00 -3.277172615284699e+00 4.13003e-14 6.67644e-12 2 3.596555945941521e+00 3.596555945943284e+00 1.76259e-12 8.06599e-12 3 3.901297703932585e-01 3.901297703943854e-01 1.12688e-12 5.55195e-12 ----------------------------------------------------------------------------------------------------- 9 Se 1 -1.243175227811896e+00 -1.243175227811914e+00 1.86517e-14 4.21596e-12 2 3.458384331312621e+00 3.458384331313549e+00 9.27258e-13 4.91118e-12 3 4.969995804257901e-01 4.969995804259994e-01 2.09277e-13 4.69430e-12 ----------------------------------------------------------------------------------------------------- 10 Se 1 -7.501540263391971e-01 -7.501540263403985e-01 1.20137e-12 1.55288e-11 2 8.712008761181237e-01 8.712008761183271e-01 2.03393e-13 7.01006e-12 3 -1.255637253326155e+00 -1.255637253326565e+00 4.09672e-13 4.17621e-12 ----------------------------------------------------------------------------------------------------- 11 Se 1 -6.102608930741489e-01 -6.102608930696429e-01 4.50595e-12 1.01858e-10 * 2 -2.363884466663900e+00 -2.363884466665660e+00 1.76081e-12 5.03242e-12 3 4.169009581879957e-01 4.169009581877428e-01 2.52909e-13 1.43547e-11 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -6.964345066827992e-01 -6.964345066819623e-01 8.36886e-13 1.30829e-11 2 -2.788568246200996e-01 -2.788568246202534e-01 1.53766e-13 3.09358e-12 3 -1.414258624158707e+00 -1.414258624159173e+00 4.66072e-13 1.37057e-11 ----------------------------------------------------------------------------------------------------- 13 Te 1 5.268722720117023e-01 5.268722720115743e-01 1.28009e-13 4.10527e-12 2 7.185614146348974e-01 7.185614146352507e-01 3.53273e-13 6.95410e-12 3 -2.207532078014945e+00 -2.207532078015576e+00 6.30607e-13 1.49756e-11 ----------------------------------------------------------------------------------------------------- 14 S 1 -1.266183904051553e+00 -1.266183904050560e+00 9.92761e-13 1.38156e-12 2 -8.637992168058785e-01 -8.637992168053128e-01 5.65659e-13 9.36629e-12 3 1.113391672938755e+00 1.113391672933165e+00 5.58975e-12 8.19167e-12 ----------------------------------------------------------------------------------------------------- 15 S 1 1.281401617930959e-01 1.281401617950750e-01 1.97914e-12 4.67634e-12 2 1.381260355771175e+00 1.381260355771663e+00 4.87610e-13 8.34643e-12 3 8.092281037470240e-01 8.092281037464035e-01 6.20504e-13 1.00265e-11 ----------------------------------------------------------------------------------------------------- 16 Zn 1 2.673889176073540e+00 2.673889176073045e+00 4.95604e-13 2.79359e-11 2 -2.596457329734461e-01 -2.596457329745860e-01 1.13992e-12 1.58730e-11 3 -6.813413861563886e-01 -6.813413861541561e-01 2.23255e-12 4.97713e-12 ----------------------------------------------------------------------------------------------------- 17 S 1 1.572619224815871e+00 1.572619224815915e+00 4.41869e-14 8.34333e-12 2 7.125583028522812e-01 7.125583028550349e-01 2.75369e-12 6.87694e-12 3 -9.351744239137418e-01 -9.351744239119328e-01 1.80900e-12 3.94695e-12 ----------------------------------------------------------------------------------------------------- 18 Cd 1 -1.011060076874192e+00 -1.011060076874519e+00 3.26850e-13 7.78644e-12 2 -7.431214407723600e-01 -7.431214407731340e-01 7.74047e-13 2.88295e-11 3 1.622431932444473e-01 1.622431932414111e-01 3.03618e-12 6.67991e-12 ----------------------------------------------------------------------------------------------------- 19 Se 1 1.081388556777444e-01 1.081388556811359e-01 3.39148e-12 9.40788e-12 2 1.636590672178085e+00 1.636590672175655e+00 2.43006e-12 3.48144e-12 3 -5.416138997907934e-01 -5.416138997900631e-01 7.30305e-13 1.12095e-11 ----------------------------------------------------------------------------------------------------- 20 Hg 1 1.919250448809928e-01 1.919250448816437e-01 6.50896e-13 6.92285e-12 2 1.202964732730197e-02 1.202964733132111e-02 4.01914e-12 6.43151e-11 * 3 -8.932994863593790e-03 -8.932994864500105e-03 9.06315e-13 3.94538e-11 ----------------------------------------------------------------------------------------------------- 21 Te 1 -1.665432755263717e+00 -1.665432755263801e+00 8.37108e-14 4.94271e-12 2 -3.620460475233295e+00 -3.620460475230108e+00 3.18634e-12 4.86455e-12 3 3.368901111593865e+00 3.368901111596773e+00 2.90834e-12 1.83218e-11 ----------------------------------------------------------------------------------------------------- 22 S 1 -2.597150535953638e-01 -2.597150535955221e-01 1.58318e-13 4.87186e-11 * 2 2.685881178191594e+00 2.685881178187866e+00 3.72813e-12 2.29372e-11 3 3.105914301426467e-01 3.105914301434038e-01 7.57117e-13 7.53420e-12 ----------------------------------------------------------------------------------------------------- 23 Hg 1 6.132382543791165e-01 6.132382543782676e-01 8.48877e-13 9.66782e-12 2 -1.763341449953202e-01 -1.763341449963813e-01 1.06107e-12 4.17436e-12 3 6.629837703960392e-01 6.629837703968875e-01 8.48321e-13 1.50568e-12 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -5.098300705091109e-01 -5.098300705041676e-01 4.94327e-12 2.16522e-11 2 -2.918822574258090e-01 -2.918822574256862e-01 1.22846e-13 4.73713e-10 * 3 -2.495603328653059e-01 -2.495603328615680e-01 3.73790e-12 9.02581e-12 ----------------------------------------------------------------------------------------------------- 25 Te 1 -1.623414805523919e+00 -1.623414805523787e+00 1.31672e-13 2.49931e-11 2 -5.914960434229026e-01 -5.914960434222191e-01 6.83564e-13 2.60958e-12 3 6.807992970386438e-01 6.807992970391012e-01 4.57412e-13 6.53755e-12 ----------------------------------------------------------------------------------------------------- 26 Cd 1 5.902439634959269e-01 5.902439634958102e-01 1.16684e-13 3.02673e-11 2 1.447092441187959e+00 1.447092441188094e+00 1.35003e-13 1.51652e-11 3 1.831669254117456e+00 1.831669254116321e+00 1.13443e-12 8.56559e-12 ----------------------------------------------------------------------------------------------------- 27 Zn 1 4.727143567551943e-01 4.727143567548834e-01 3.10862e-13 2.90088e-11 2 1.475956099479376e-01 1.475956099501240e-01 2.18636e-12 9.61069e-11 * 3 6.418602334413289e-01 6.418602334364074e-01 4.92151e-12 3.86835e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -5.731996725605540e-02 -5.731996725793438e-02 1.87898e-12 8.78378e-12 2 -1.384294907244993e-01 -1.384294907249823e-01 4.83003e-13 9.87863e-12 3 -3.221375371087345e-01 -3.221375371075547e-01 1.17978e-12 1.38345e-11 ----------------------------------------------------------------------------------------------------- 29 Hg 1 1.191740177376497e+00 1.191740177361233e+00 1.52638e-11 2.06142e-11 2 -8.106157755618484e-01 -8.106157755634661e-01 1.61771e-12 4.61886e-12 3 4.989095822263986e-01 4.989095822252607e-01 1.13798e-12 1.68053e-11 ----------------------------------------------------------------------------------------------------- 30 Hg 1 -1.449647907629737e-01 -1.449647907632094e-01 2.35728e-13 1.70468e-11 2 -3.912599892732366e-01 -3.912599892685475e-01 4.68903e-12 5.57476e-12 3 -6.920191771468742e-01 -6.920191771480725e-01 1.19826e-12 7.45681e-12 ----------------------------------------------------------------------------------------------------- 31 Hg 1 -4.938817751198054e-01 -4.938817751165090e-01 3.29636e-12 1.19859e-09 * 2 -9.002076668769557e-01 -9.002076668753247e-01 1.63103e-12 1.61348e-11 3 -1.109653508241030e+00 -1.109653508242877e+00 1.84674e-12 8.47189e-12 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -1.072000914668220e-01 -1.072000914664109e-01 4.11129e-13 1.39955e-11 2 -3.933099156276750e-01 -3.933099156261298e-01 1.54521e-12 3.09218e-11 3 -3.336087990810852e-01 -3.336087990835233e-01 2.43811e-12 1.13786e-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 = 20, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.01457e-10 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.01457e-10 Machine precision = 2.22045e-16 Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.01457e-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. 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.