!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_003 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 = 4.517999649047852 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 7.127976052268706e-01 7.127976052265899e-01 2.80775e-13 6.15397e-13 2 -1.264065544803929e-02 -1.264065544835369e-02 3.14398e-13 2.38844e-13 3 9.019840670518037e-02 9.019840670554516e-02 3.64792e-13 3.07185e-12 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -4.706469754108035e-01 -4.706469754104478e-01 3.55771e-13 1.93260e-11 2 1.921692103252332e-01 1.921692103245254e-01 7.07878e-13 5.65065e-12 3 9.265520547665838e-01 9.265520547664248e-01 1.58984e-13 3.16946e-12 ----------------------------------------------------------------------------------------------------- 3 Cd 1 1.401378639245227e-01 1.401378639263254e-01 1.80267e-12 5.05132e-10 * 2 2.352594563782108e-01 2.352594563813388e-01 3.12797e-12 2.90952e-11 3 -1.100815395526915e+00 -1.100815395529440e+00 2.52531e-12 6.46105e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 7.939051137284366e-01 7.939051137275822e-01 8.54428e-13 5.87475e-12 2 1.359669144555563e-01 1.359669144543663e-01 1.18999e-12 7.24371e-12 3 7.269159639056040e-01 7.269159639047019e-01 9.02056e-13 6.11655e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 2.647790621834226e-01 2.647790621842997e-01 8.77132e-13 6.80517e-12 2 3.654923363362355e-01 3.654923363360084e-01 2.27041e-13 2.02421e-12 3 5.536902642166007e-01 5.536902642162261e-01 3.74589e-13 3.69260e-12 ----------------------------------------------------------------------------------------------------- 6 Cd 1 -6.852490603461120e-01 -6.852490603459505e-01 1.61537e-13 3.21854e-13 2 9.174282366426839e-02 9.174282366397980e-02 2.88589e-13 1.70780e-11 3 5.241922654312420e-01 5.241922654314086e-01 1.66644e-13 6.20726e-13 ----------------------------------------------------------------------------------------------------- 7 Cd 1 8.046196960305948e-01 8.046196960311170e-01 5.22249e-13 1.43796e-12 2 -1.846428119565857e+00 -1.846428119565437e+00 4.20108e-13 3.90932e-12 3 -2.414371824443931e+00 -2.414371824445082e+00 1.15019e-12 5.49116e-12 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -1.738253864351607e+00 -1.738253864354835e+00 3.22875e-12 2.06568e-11 2 -9.212147643425740e-01 -9.212147643452501e-01 2.67608e-12 1.88947e-11 3 -1.175881870270439e+00 -1.175881870270553e+00 1.13909e-13 4.55880e-12 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -2.609923293565336e-01 -2.609923293566693e-01 1.35669e-13 1.04186e-11 2 -7.474093398664953e-01 -7.474093398663586e-01 1.36668e-13 5.27844e-12 3 -1.160774470262906e+00 -1.160774470262728e+00 1.77636e-13 8.93507e-13 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.124097709921740e+00 -1.124097709921035e+00 7.04548e-13 5.42744e-12 2 9.895001694897443e-01 9.895001694885890e-01 1.15530e-12 1.99616e-11 3 -1.084884254839102e+00 -1.084884254838590e+00 5.12479e-13 4.31144e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -7.937072861007239e-01 -7.937072861005406e-01 1.83298e-13 1.88216e-12 2 -2.028505417328317e+00 -2.028505417331432e+00 3.11529e-12 3.07265e-12 3 1.215672652218517e+00 1.215672652217352e+00 1.16507e-12 2.42297e-11 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -1.389158912204702e-01 -1.389158912206314e-01 1.61177e-13 3.84848e-12 2 1.143157175101365e+00 1.143157175100557e+00 8.08020e-13 1.01172e-11 3 4.408478044633468e-01 4.408478044615316e-01 1.81516e-12 2.35334e-12 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -3.716065254549841e-01 -3.716065254565247e-01 1.54055e-12 7.41091e-12 2 -2.098213456405001e+00 -2.098213456406009e+00 1.00764e-12 4.03855e-12 3 -3.506867866643194e+00 -3.506867866642595e+00 5.99076e-13 1.81433e-11 ----------------------------------------------------------------------------------------------------- 14 Cd 1 5.888355789306934e-01 5.888355789309179e-01 2.24487e-13 1.53008e-11 2 6.921633329607890e-01 6.921633329611758e-01 3.86802e-13 8.75866e-12 3 -3.311223004382675e-01 -3.311223004377301e-01 5.37403e-13 1.88943e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 3.180541795260840e+00 3.180541795262631e+00 1.79101e-12 1.07159e-11 2 -5.581285848355185e-01 -5.581285848374099e-01 1.89138e-12 4.60421e-12 3 7.623765225924806e-01 7.623765225905831e-01 1.89748e-12 6.35014e-12 ----------------------------------------------------------------------------------------------------- 16 Cd 1 4.255435509634998e-01 4.255435509630062e-01 4.93661e-13 1.87874e-11 2 3.092647126951618e+00 3.092647126953761e+00 2.14317e-12 1.00155e-11 3 1.584251705779087e+00 1.584251705779210e+00 1.23013e-13 1.58051e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -7.594832349463194e-01 -7.594832349450698e-01 1.24967e-12 6.13365e-12 2 -2.602004971231576e-02 -2.602004970948610e-02 2.82966e-12 8.31851e-12 3 -3.913915175032611e-01 -3.913915175048126e-01 1.55148e-12 1.24273e-12 ----------------------------------------------------------------------------------------------------- 18 Cd 1 1.944182075105600e-01 1.944182075096357e-01 9.24261e-13 9.81210e-12 2 1.311026103844874e+00 1.311026103846443e+00 1.56919e-12 5.06151e-12 3 3.767150123871118e-01 3.767150123874268e-01 3.14970e-13 7.94337e-12 ----------------------------------------------------------------------------------------------------- 19 Cd 1 8.861618188586671e-01 8.861618188584400e-01 2.27041e-13 1.77131e-11 2 5.048894777982993e-01 5.048894777980915e-01 2.07834e-13 7.16249e-12 3 3.324469579822673e-01 3.324469579817881e-01 4.79172e-13 9.13769e-13 ----------------------------------------------------------------------------------------------------- 20 Cd 1 6.343876678221123e-01 6.343876678211550e-01 9.57345e-13 2.42184e-12 2 2.392623459477239e-01 2.392623459470519e-01 6.72046e-13 6.20723e-12 3 -3.841411953742154e-01 -3.841411953742234e-01 7.93809e-15 7.77256e-12 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -1.925699405392911e+00 -1.925699405392900e+00 1.11022e-14 1.51310e-11 2 -7.741877889991392e-01 -7.741877889977495e-01 1.38967e-12 6.31184e-12 3 1.384832748245080e+00 1.384832748245014e+00 6.55032e-14 1.66001e-12 ----------------------------------------------------------------------------------------------------- 22 Cd 1 1.399124141708585e+00 1.399124141708935e+00 3.49720e-13 1.48705e-11 2 2.314585417279956e+00 2.314585417278586e+00 1.36957e-12 1.00329e-11 3 2.063637479455014e+00 2.063637479453986e+00 1.02807e-12 2.23426e-11 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -5.337952827115828e-01 -5.337952827114634e-01 1.19460e-13 8.49310e-12 2 5.154064842922353e-01 5.154064842927450e-01 5.09703e-13 8.02625e-12 3 -3.145590004907863e-01 -3.145590004880326e-01 2.75363e-12 5.08243e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 -1.097122880478973e-01 -1.097122880481118e-01 2.14537e-13 1.60007e-12 2 1.156742241157235e-01 1.156742241163656e-01 6.42153e-13 1.18861e-11 3 -9.399550536489856e-01 -9.399550536499125e-01 9.26925e-13 1.29967e-11 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -4.147448672791961e-01 -4.147448672783903e-01 8.05744e-13 2.65554e-12 2 -1.222213145944370e+00 -1.222213145943086e+00 1.28453e-12 9.87477e-12 3 -1.675413101870565e-01 -1.675413101862245e-01 8.32057e-13 1.50110e-11 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.481716113770240e-02 1.481716113678257e-02 9.19828e-13 1.44949e-11 2 1.275372387566339e+00 1.275372387565602e+00 7.36744e-13 2.46327e-11 3 -1.363743978265179e+00 -1.363743978262332e+00 2.84706e-12 4.93983e-12 ----------------------------------------------------------------------------------------------------- 27 Cd 1 8.576103004093583e-01 8.576103004095473e-01 1.89071e-13 2.70772e-12 2 -2.588663906353887e+00 -2.588663906356005e+00 2.11786e-12 1.55795e-11 3 9.794408824071281e-01 9.794408824066647e-01 4.63407e-13 1.05700e-11 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -1.383953424138832e+00 -1.383953424138412e+00 4.19220e-13 9.31699e-13 2 1.042343726440656e+00 1.042343726441482e+00 8.26228e-13 2.80198e-12 3 3.802038880310299e-01 3.802038880307680e-01 2.61902e-13 3.82305e-12 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -1.000740323839216e+00 -1.000740323839066e+00 1.49658e-13 1.22029e-11 2 -1.456948116103824e+00 -1.456948116102822e+00 1.00164e-12 1.49802e-11 3 1.420354732457648e+00 1.420354732456768e+00 8.79963e-13 8.55072e-12 ----------------------------------------------------------------------------------------------------- 30 Cd 1 1.204698153349442e-01 1.204698153356105e-01 6.66273e-13 1.28517e-11 2 9.571586672711012e-01 9.571586672731142e-01 2.01295e-12 3.23863e-12 3 -5.343347312369872e-01 -5.343347312362371e-01 7.50067e-13 1.14345e-11 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -2.273377375468038e-01 -2.273377375481316e-01 1.32774e-12 3.65538e-12 2 -1.169706697036145e+00 -1.169706697036279e+00 1.34559e-13 6.56786e-12 3 6.836343673816627e-01 6.836343673820839e-01 4.21219e-13 1.53306e-11 ----------------------------------------------------------------------------------------------------- 32 Cd 1 9.207868270349194e-01 9.207868270359258e-01 1.00642e-12 1.83864e-12 2 2.364626617215560e-01 2.364626617230466e-01 1.49061e-12 1.29713e-12 3 4.244210607056399e-01 4.244210607055167e-01 1.23179e-13 6.28986e-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 discontinuities. Maximum error obtained for particle = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 1.08749e-10 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 = 4.615999221801758 | (Configuration in file "config-Hg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hg 1 -1.340690941461677e+00 -1.340690941461894e+00 2.17826e-13 6.92535e-12 2 -1.025985380464022e+00 -1.025985380461011e+00 3.01181e-12 3.98925e-12 3 -9.345821097521333e-01 -9.345821097540911e-01 1.95777e-12 1.35625e-12 ----------------------------------------------------------------------------------------------------- 2 Hg 1 1.652386662053047e+00 1.652386662054441e+00 1.39422e-12 3.24918e-12 2 1.389000343636118e+00 1.389000343633513e+00 2.60547e-12 6.96998e-12 3 -1.226946272478547e+00 -1.226946272477372e+00 1.17528e-12 6.09002e-12 ----------------------------------------------------------------------------------------------------- 3 Hg 1 1.245248746848259e+00 1.245248746848438e+00 1.78968e-13 7.46225e-12 2 -7.616404797525673e-01 -7.616404797520004e-01 5.66880e-13 1.07305e-11 3 1.301104325823731e+00 1.301104325825547e+00 1.81566e-12 3.20921e-12 ----------------------------------------------------------------------------------------------------- 4 Hg 1 -9.356900952577781e-01 -9.356900952595935e-01 1.81533e-12 3.87157e-12 2 1.052583407489772e+00 1.052583407489230e+00 5.42677e-13 2.37543e-12 3 1.182036301683221e+00 1.182036301682903e+00 3.17968e-13 3.72857e-12 ----------------------------------------------------------------------------------------------------- 5 Hg 1 -1.749535598141114e-02 -1.749535598122344e-02 1.87704e-13 1.52968e-12 2 7.306965255497767e-01 7.306965255497762e-01 5.55112e-16 3.04423e-13 3 7.015553961391585e-01 7.015553961396930e-01 5.34461e-13 2.79332e-13 ----------------------------------------------------------------------------------------------------- 6 Hg 1 -6.449922281925355e-01 -6.449922281923289e-01 2.06613e-13 4.77729e-13 2 -4.503024435835913e-02 -4.503024435878863e-02 4.29497e-13 1.10759e-12 3 2.936765858497298e-01 2.936765858501376e-01 4.07840e-13 2.62029e-12 ----------------------------------------------------------------------------------------------------- 7 Hg 1 -5.078897615187716e-01 -5.078897615185105e-01 2.61124e-13 4.08351e-12 2 2.463576962906394e-01 2.463576962907282e-01 8.87346e-14 1.18941e-12 3 -4.882467335583575e-02 -4.882467335559790e-02 2.37844e-13 2.46102e-12 ----------------------------------------------------------------------------------------------------- 8 Hg 1 5.121931238200144e-01 5.121931238188243e-01 1.19005e-12 1.31057e-11 2 -1.760608965172038e+00 -1.760608965172555e+00 5.17586e-13 5.47518e-12 3 -3.384862344480821e-01 -3.384862344482607e-01 1.78635e-13 2.67703e-12 ----------------------------------------------------------------------------------------------------- 9 Hg 1 9.146420330130442e-02 9.146420330115980e-02 1.44620e-13 2.17464e-12 2 -4.575430616231818e-01 -4.575430616231677e-01 1.40998e-14 1.83514e-12 3 5.106326750071989e-01 5.106326750074009e-01 2.02061e-13 1.27331e-12 ----------------------------------------------------------------------------------------------------- 10 Hg 1 -3.099673128883242e-01 -3.099673128887874e-01 4.63185e-13 1.70458e-12 2 1.387325746524663e+00 1.387325746524922e+00 2.59126e-13 2.85083e-12 3 -8.578392807165902e-01 -8.578392807169931e-01 4.02900e-13 5.39691e-12 ----------------------------------------------------------------------------------------------------- 11 Hg 1 -3.149153054140341e+00 -3.149153054139310e+00 1.03118e-12 1.59472e-11 2 -1.857979912881539e+00 -1.857979912881826e+00 2.86660e-13 8.99880e-12 3 2.216967537195792e+00 2.216967537193384e+00 2.40830e-12 1.13709e-11 ----------------------------------------------------------------------------------------------------- 12 Hg 1 2.133746054360061e-01 2.133746054360832e-01 7.71327e-14 1.59833e-12 2 6.296647456376112e-02 6.296647456348500e-02 2.76112e-13 2.40273e-12 3 -4.995438433697888e-01 -4.995438433699089e-01 1.20071e-13 3.12461e-12 ----------------------------------------------------------------------------------------------------- 13 Hg 1 5.911732080515690e-01 5.911732080513602e-01 2.08833e-13 7.46514e-13 2 -1.534546282819305e+00 -1.534546282818265e+00 1.04006e-12 8.65374e-12 3 -2.113190207427763e+00 -2.113190207424925e+00 2.83817e-12 1.53704e-11 ----------------------------------------------------------------------------------------------------- 14 Hg 1 9.149397026171190e-01 9.149397026162800e-01 8.38996e-13 1.16407e-12 2 9.419601739628856e-01 9.419601739633738e-01 4.88276e-13 2.00140e-12 3 -8.853016648785132e-04 -8.853016650204293e-04 1.41916e-13 9.62365e-13 ----------------------------------------------------------------------------------------------------- 15 Hg 1 1.122189344029614e+00 1.122189344029979e+00 3.65041e-13 4.02434e-12 2 -7.365329548356614e-01 -7.365329548356651e-01 3.66374e-15 6.19182e-12 3 -1.195869183425296e+00 -1.195869183425036e+00 2.59792e-13 8.38307e-12 ----------------------------------------------------------------------------------------------------- 16 Hg 1 1.175495564927432e+00 1.175495564927248e+00 1.84297e-13 4.63385e-12 2 2.109443492347013e+00 2.109443492345677e+00 1.33582e-12 1.58318e-12 3 9.602253951096131e-02 9.602253951079488e-02 1.66422e-13 3.22659e-13 ----------------------------------------------------------------------------------------------------- 17 Hg 1 5.746702232530594e-01 5.746702232530004e-01 5.89528e-14 4.11660e-12 2 5.746302272255047e-01 5.746302272251252e-01 3.79474e-13 3.48033e-12 3 3.721255825855158e-02 3.721255825866254e-02 1.10960e-13 5.21962e-12 ----------------------------------------------------------------------------------------------------- 18 Hg 1 -3.654225101990570e+00 -3.654225101989272e+00 1.29807e-12 3.87268e-11 * 2 -2.250709083343972e-01 -2.250709083344208e-01 2.36478e-14 1.28452e-11 3 -4.649473935989707e+00 -4.649473935984093e+00 5.61329e-12 9.29656e-12 ----------------------------------------------------------------------------------------------------- 19 Hg 1 -9.515904649180003e-01 -9.515904649175555e-01 4.44755e-13 5.30553e-12 2 -5.721510450142125e-01 -5.721510450146251e-01 4.12559e-13 6.52389e-12 3 4.608116745856342e-01 4.608116745859596e-01 3.25462e-13 2.60192e-12 ----------------------------------------------------------------------------------------------------- 20 Hg 1 -7.823112977012828e-01 -7.823112977029615e-01 1.67866e-12 1.38564e-11 2 -1.425523359236364e+00 -1.425523359237075e+00 7.10987e-13 1.24634e-12 3 9.150557174751649e-01 9.150557174752059e-01 4.09672e-14 1.14848e-11 ----------------------------------------------------------------------------------------------------- 21 Hg 1 4.036212633852258e-01 4.036212633853229e-01 9.71445e-14 2.43194e-13 2 -1.529932815522636e+00 -1.529932815522769e+00 1.33671e-13 1.11022e-11 3 -1.851484957577330e+00 -1.851484957577003e+00 3.26850e-13 2.16023e-11 ----------------------------------------------------------------------------------------------------- 22 Hg 1 1.382041560907016e+00 1.382041560906576e+00 4.40536e-13 7.25686e-12 2 -8.278515922195411e-01 -8.278515922198472e-01 3.06088e-13 2.03791e-11 3 -2.444322088925319e+00 -2.444322088923073e+00 2.24576e-12 4.88098e-12 ----------------------------------------------------------------------------------------------------- 23 Hg 1 4.703132703131368e-01 4.703132703133172e-01 1.80356e-13 6.72074e-13 2 -9.949440974026915e-01 -9.949440974028668e-01 1.75304e-13 2.23699e-12 3 1.341507118444435e+00 1.341507118444323e+00 1.12355e-13 2.98606e-12 ----------------------------------------------------------------------------------------------------- 24 Hg 1 2.448656851325524e+00 2.448656851327127e+00 1.60316e-12 5.08571e-12 2 -1.524292953410158e+00 -1.524292953409333e+00 8.24674e-13 7.47091e-12 3 4.945016351136085e+00 4.945016351130388e+00 5.69678e-12 5.49605e-12 ----------------------------------------------------------------------------------------------------- 25 Hg 1 -1.302250177023097e+00 -1.302250177022541e+00 5.56888e-13 5.69167e-12 2 -1.727577150465103e+00 -1.727577150466381e+00 1.27809e-12 2.07367e-12 3 -3.152415790684648e+00 -3.152415790673434e+00 1.12141e-11 2.19171e-11 ----------------------------------------------------------------------------------------------------- 26 Hg 1 1.130535562949084e+00 1.130535562948324e+00 7.59837e-13 8.46123e-12 2 1.331927708289427e+00 1.331927708289576e+00 1.48992e-13 4.90119e-12 3 -1.584570538584352e+00 -1.584570538585269e+00 9.16378e-13 6.03562e-12 ----------------------------------------------------------------------------------------------------- 27 Hg 1 9.700090738824575e-01 9.700090738821362e-01 3.21299e-13 4.36681e-11 * 2 3.407833338521715e-01 3.407833338518819e-01 2.89602e-13 8.88289e-13 3 2.527973770054415e+00 2.527973770054316e+00 9.90319e-14 5.75984e-13 ----------------------------------------------------------------------------------------------------- 28 Hg 1 -1.304226115456935e+00 -1.304226115455671e+00 1.26454e-12 3.80562e-12 2 2.502658549482103e+00 2.502658549482736e+00 6.33271e-13 6.90248e-12 3 2.485172671151827e+00 2.485172671148866e+00 2.96119e-12 4.06497e-11 * ----------------------------------------------------------------------------------------------------- 29 Hg 1 -2.177903613263418e+00 -2.177903613264072e+00 6.54143e-13 2.23332e-12 2 1.495062755322525e+00 1.495062755322353e+00 1.72085e-13 3.26961e-12 3 -8.521592199289910e-01 -8.521592199296596e-01 6.68576e-13 9.22484e-13 ----------------------------------------------------------------------------------------------------- 30 Hg 1 7.409758403034269e-01 7.409758403036604e-01 2.33480e-13 2.34068e-12 2 1.040963839929595e+00 1.040963839930761e+00 1.16596e-12 1.99574e-12 3 3.133150967684061e-01 3.133150967686122e-01 2.06168e-13 3.58985e-12 ----------------------------------------------------------------------------------------------------- 31 Hg 1 2.217280309685218e+00 2.217280309684139e+00 1.07869e-12 4.53904e-12 2 1.192705200561484e+00 1.192705200560875e+00 6.08846e-13 7.26397e-12 3 2.353537326035748e+00 2.353537326037642e+00 1.89448e-12 6.79545e-12 ----------------------------------------------------------------------------------------------------- 32 Hg 1 -7.781835972943717e-01 -7.781835972933562e-01 1.01552e-12 3.78697e-12 2 6.081457284843367e-01 6.081457284839392e-01 3.97460e-13 1.09857e-12 3 6.899599320920205e-02 6.899599320874676e-02 4.55289e-13 1.17054e-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 discontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 1.60303e-10 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 = 4.686000823974609 | (Configuration in file "config-S.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 1.792090680485077e-02 1.792090680505206e-02 2.01283e-13 2.20683e-12 2 4.356716872134641e-01 4.356716872143969e-01 9.32809e-13 9.13974e-12 3 9.227807044110115e-02 9.227807044190212e-02 8.00970e-13 1.43122e-12 ----------------------------------------------------------------------------------------------------- 2 S 1 2.235202118880631e+00 2.235202118876763e+00 3.86802e-12 4.61471e-11 2 -1.138751650058924e+00 -1.138751650061626e+00 2.70184e-12 1.26810e-11 3 -1.304167928681671e+00 -1.304167928682026e+00 3.54383e-13 3.31697e-11 ----------------------------------------------------------------------------------------------------- 3 S 1 7.217221104299008e-01 7.217221104296322e-01 2.68563e-13 8.95095e-12 2 2.444900734212202e-01 2.444900734267589e-01 5.53871e-12 5.49161e-12 3 1.994795731230197e+00 1.994795731229213e+00 9.83658e-13 2.29043e-11 ----------------------------------------------------------------------------------------------------- 4 S 1 -2.007847435261336e+00 -2.007847435260105e+00 1.23102e-12 1.02629e-11 2 -3.240428726884464e+00 -3.240428726886992e+00 2.52731e-12 1.15463e-11 3 1.495915864502595e+00 1.495915864504798e+00 2.20290e-12 1.26523e-11 ----------------------------------------------------------------------------------------------------- 5 S 1 3.948161649685112e-01 3.948161649693113e-01 8.00027e-13 1.55800e-11 2 2.025744106972643e+00 2.025744106972656e+00 1.33227e-14 6.01430e-12 3 1.901080000714997e+00 1.901080000714207e+00 7.90035e-13 5.44609e-12 ----------------------------------------------------------------------------------------------------- 6 S 1 6.811392362144975e-01 6.811392362099652e-01 4.53226e-12 1.94167e-12 2 -2.015439945476535e+00 -2.015439945475266e+00 1.26921e-12 2.71596e-11 3 3.059919663566575e-01 3.059919663556451e-01 1.01241e-12 1.03303e-11 ----------------------------------------------------------------------------------------------------- 7 S 1 1.121645789112861e+00 1.121645789115468e+00 2.60747e-12 7.26874e-11 2 -4.608232796381456e-01 -4.608232796417854e-01 3.63976e-12 4.72530e-11 3 -3.136295903245905e+00 -3.136295903242139e+00 3.76632e-12 1.66800e-11 ----------------------------------------------------------------------------------------------------- 8 S 1 -2.071913457139182e+00 -2.071913457141874e+00 2.69162e-12 2.69447e-11 2 -1.354247919295752e+00 -1.354247919297284e+00 1.53166e-12 2.61744e-11 3 6.189305301518961e-01 6.189305301511594e-01 7.36744e-13 1.63786e-10 * ----------------------------------------------------------------------------------------------------- 9 S 1 -2.612930535343831e+00 -2.612930535344650e+00 8.18901e-13 6.28964e-12 2 -2.990901594912739e-01 -2.990901594912615e-01 1.24345e-14 1.44053e-11 3 -2.127182384967997e+00 -2.127182384965058e+00 2.93898e-12 3.22009e-12 ----------------------------------------------------------------------------------------------------- 10 S 1 2.557112287309285e+00 2.557112287295519e+00 1.37668e-11 3.24687e-11 2 9.651653484543036e-01 9.651653484564401e-01 2.13651e-12 9.93616e-12 3 3.264302484479672e-01 3.264302484457551e-01 2.21206e-12 5.47917e-12 ----------------------------------------------------------------------------------------------------- 11 S 1 3.029434369895795e+00 3.029434369898135e+00 2.34035e-12 1.99041e-11 2 1.283254073158525e+00 1.283254073167191e+00 8.66573e-12 2.60887e-11 3 1.455814266211165e+00 1.455814266211803e+00 6.37712e-13 8.51297e-11 * ----------------------------------------------------------------------------------------------------- 12 S 1 -1.134783076694269e+00 -1.134783076694162e+00 1.07470e-13 1.24299e-10 * 2 1.878490546747430e-01 1.878490546787932e-01 4.05023e-12 8.00421e-12 3 3.191957175844817e-01 3.191957175820975e-01 2.38415e-12 1.72146e-12 ----------------------------------------------------------------------------------------------------- 13 S 1 -1.293608876799760e+00 -1.293608876800092e+00 3.32179e-13 3.79883e-11 2 3.815746895986881e+00 3.815746895984021e+00 2.86038e-12 2.16689e-11 3 -1.385633960854127e+00 -1.385633960854916e+00 7.88702e-13 7.66920e-12 ----------------------------------------------------------------------------------------------------- 14 S 1 -1.633791182285140e+00 -1.633791182281356e+00 3.78386e-12 1.73364e-11 2 -1.938652639242394e+00 -1.938652639243939e+00 1.54454e-12 1.78078e-10 * 3 1.999205073690307e+00 1.999205073688251e+00 2.05636e-12 1.09965e-11 ----------------------------------------------------------------------------------------------------- 15 S 1 -5.234403242940401e-01 -5.234403242970393e-01 2.99927e-12 2.34653e-11 2 2.367773239123561e+00 2.367773239123879e+00 3.17968e-13 5.67719e-11 3 1.584977696575957e+00 1.584977696575487e+00 4.70290e-13 4.28162e-11 ----------------------------------------------------------------------------------------------------- 16 S 1 1.636184199005366e+00 1.636184199006685e+00 1.31828e-12 1.71188e-11 2 -1.365464567568814e+00 -1.365464567570347e+00 1.53322e-12 4.55416e-11 3 -1.729202889431193e+00 -1.729202889431197e+00 4.44089e-15 3.37441e-12 ----------------------------------------------------------------------------------------------------- 17 S 1 2.411790471127192e+00 2.411790471130797e+00 3.60467e-12 1.43512e-11 2 2.658619036627872e+00 2.658619036627183e+00 6.88782e-13 1.43316e-11 3 5.674577379007933e-02 5.674577379056606e-02 4.86722e-13 1.44673e-11 ----------------------------------------------------------------------------------------------------- 18 S 1 -2.021724872045353e+00 -2.021724872049141e+00 3.78808e-12 2.04619e-11 2 -3.739035779933973e+00 -3.739035779929726e+00 4.24727e-12 1.31788e-11 3 -3.286393178895257e+00 -3.286393178892582e+00 2.67475e-12 1.09264e-11 ----------------------------------------------------------------------------------------------------- 19 S 1 -1.132124237855448e+00 -1.132124237856467e+00 1.01941e-12 1.61713e-11 2 -3.960451700029022e-01 -3.960451700003572e-01 2.54502e-12 2.13989e-11 3 -1.293902881593507e+00 -1.293902881593614e+00 1.07025e-13 1.82618e-11 ----------------------------------------------------------------------------------------------------- 20 S 1 1.397032534809481e+00 1.397032534809764e+00 2.82663e-13 1.72111e-11 2 -2.840736135035074e-01 -2.840736135027064e-01 8.01026e-13 1.82160e-11 3 -2.001539849920416e+00 -2.001539849919643e+00 7.72715e-13 3.15450e-11 ----------------------------------------------------------------------------------------------------- 21 S 1 -3.035024153803919e+00 -3.035024153800328e+00 3.59046e-12 6.20082e-12 2 1.911980893340430e-01 1.911980893343234e-01 2.80415e-13 8.01984e-11 * 3 2.288528906754833e+00 2.288528906741462e+00 1.33711e-11 5.70899e-11 ----------------------------------------------------------------------------------------------------- 22 S 1 1.862056966028659e+00 1.862056966016443e+00 1.22167e-11 9.44556e-12 2 9.973888514373782e-01 9.973888514363201e-01 1.05815e-12 1.50093e-11 3 -9.791542208163948e-01 -9.791542208171603e-01 7.65499e-13 2.19805e-11 ----------------------------------------------------------------------------------------------------- 23 S 1 -9.862298057825400e-01 -9.862298057827072e-01 1.67200e-13 9.56080e-12 2 -2.428262779225073e-01 -2.428262779243429e-01 1.83567e-12 1.36004e-11 3 -3.074490030678548e-01 -3.074490030644798e-01 3.37502e-12 4.35120e-11 ----------------------------------------------------------------------------------------------------- 24 S 1 1.159659035327347e+00 1.159659035326860e+00 4.87610e-13 1.52014e-11 2 -3.167096599851852e+00 -3.167096599852583e+00 7.30527e-13 1.47010e-10 * 3 3.837487405870590e+00 3.837487405872335e+00 1.74483e-12 6.08211e-11 ----------------------------------------------------------------------------------------------------- 25 S 1 -8.671141781910920e-01 -8.671141781932347e-01 2.14262e-12 6.44307e-12 2 9.548275494880011e-01 9.548275494892599e-01 1.25877e-12 1.12254e-11 3 1.429135762553246e+00 1.429135762559213e+00 5.96700e-12 2.11533e-11 ----------------------------------------------------------------------------------------------------- 26 S 1 -5.579087022765967e-01 -5.579087022804525e-01 3.85580e-12 1.58240e-11 2 1.166624182048618e+00 1.166624182052077e+00 3.45857e-12 1.86784e-11 3 1.263162979044033e+00 1.263162979039298e+00 4.73466e-12 1.36853e-11 ----------------------------------------------------------------------------------------------------- 27 S 1 -2.268722404381623e+00 -2.268722404376553e+00 5.06972e-12 2.58797e-11 2 2.434433375729056e+00 2.434433375731441e+00 2.38520e-12 3.99423e-11 3 2.172764295597899e+00 2.172764295593883e+00 4.01545e-12 1.85518e-11 ----------------------------------------------------------------------------------------------------- 28 S 1 1.301134828986401e+00 1.301134828982189e+00 4.21174e-12 1.67257e-11 2 -1.122378493126471e+00 -1.122378493128829e+00 2.35767e-12 2.64875e-11 3 -9.323780379577042e-01 -9.323780379558391e-01 1.86517e-12 3.32232e-11 ----------------------------------------------------------------------------------------------------- 29 S 1 2.441054099027256e+00 2.441054099023179e+00 4.07763e-12 2.90450e-10 * 2 2.286485034902776e+00 2.286485034912145e+00 9.36939e-12 1.16724e-11 3 -3.644602144113028e+00 -3.644602144116625e+00 3.59757e-12 2.66707e-11 ----------------------------------------------------------------------------------------------------- 30 S 1 -2.679040971560849e+00 -2.679040971561472e+00 6.23501e-13 1.06657e-11 2 -2.524087752609849e+00 -2.524087752611212e+00 1.36291e-12 1.81299e-11 3 -1.399998597337255e-01 -1.399998597336830e-01 4.25771e-14 4.89903e-12 ----------------------------------------------------------------------------------------------------- 31 S 1 1.000671188946645e+00 1.000671188944953e+00 1.69176e-12 5.73008e-12 2 2.154161813131398e+00 2.154161813130817e+00 5.81313e-13 6.80922e-12 3 -8.012348193693127e-02 -8.012348193807461e-02 1.14335e-12 1.84937e-11 ----------------------------------------------------------------------------------------------------- 32 S 1 8.576279068403001e-01 8.576279068409071e-01 6.06959e-13 1.65826e-11 2 -8.809898370971121e-01 -8.809898370998535e-01 2.74136e-12 8.30058e-12 3 -7.944145643022936e-01 -7.944145642966403e-01 5.65337e-12 1.13819e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 3, direction = 2: |F_model - F_numer| error = ----------------------- = 2.26541e-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 = 4.783998489379883 | (Configuration in file "config-Se.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Se 1 1.256193617422736e+00 1.256193617423326e+00 5.89528e-13 9.20286e-12 2 1.484093157983556e+00 1.484093157984062e+00 5.06040e-13 1.88205e-12 3 1.199722821802636e+00 1.199722821801949e+00 6.87228e-13 3.68683e-12 ----------------------------------------------------------------------------------------------------- 2 Se 1 -6.989937281400784e-01 -6.989937281395003e-01 5.78093e-13 3.62088e-12 2 7.070073431073786e-01 7.070073431080756e-01 6.96998e-13 3.30014e-12 3 1.472331701969822e+00 1.472331701970797e+00 9.74998e-13 6.43128e-11 ----------------------------------------------------------------------------------------------------- 3 Se 1 -1.193894108141177e+00 -1.193894108141326e+00 1.49436e-13 1.93687e-11 2 -1.765411590838180e+00 -1.765411590836836e+00 1.34426e-12 2.04032e-11 3 -3.351758719968908e+00 -3.351758719964563e+00 4.34497e-12 7.66791e-11 * ----------------------------------------------------------------------------------------------------- 4 Se 1 1.623162007504277e+00 1.623162007505707e+00 1.42997e-12 1.40377e-12 2 6.196032156711103e-01 6.196032156685450e-01 2.56528e-12 9.53393e-12 3 -6.035857698181550e-01 -6.035857698211077e-01 2.95264e-12 2.55148e-11 ----------------------------------------------------------------------------------------------------- 5 Se 1 7.271582314584299e-01 7.271582314584062e-01 2.37588e-14 3.05456e-12 2 1.541746524177816e+00 1.541746524177159e+00 6.56364e-13 3.01426e-12 3 1.495349121234926e+00 1.495349121234324e+00 6.01963e-13 5.24780e-12 ----------------------------------------------------------------------------------------------------- 6 Se 1 -1.783635835653801e+00 -1.783635835653733e+00 6.77236e-14 1.58826e-11 2 6.818445561859677e-01 6.818445561861846e-01 2.16827e-13 1.31869e-11 3 7.849294040593826e-01 7.849294040605310e-01 1.14841e-12 1.08326e-11 ----------------------------------------------------------------------------------------------------- 7 Se 1 -1.103067596193747e+00 -1.103067596193745e+00 1.77636e-15 8.07243e-12 2 1.559430763590500e-01 1.559430763588852e-01 1.64840e-13 9.52954e-12 3 3.221248590881055e-01 3.221248590881428e-01 3.73035e-14 2.63561e-12 ----------------------------------------------------------------------------------------------------- 8 Se 1 1.577871639742528e+00 1.577871639741544e+00 9.84102e-13 9.12137e-12 2 2.398117512817651e+00 2.398117512819461e+00 1.81011e-12 1.68372e-11 3 -2.469469242351720e+00 -2.469469242356898e+00 5.17764e-12 1.88649e-12 ----------------------------------------------------------------------------------------------------- 9 Se 1 5.209876227410231e-01 5.209876227417747e-01 7.51621e-13 9.24705e-12 2 -1.370131442257632e+00 -1.370131442258152e+00 5.20251e-13 3.70792e-12 3 1.099766922488187e+00 1.099766922490087e+00 1.90004e-12 3.38773e-12 ----------------------------------------------------------------------------------------------------- 10 Se 1 9.634816323584792e-01 9.634816323601008e-01 1.62159e-12 1.31117e-12 2 -8.405840724068954e-01 -8.405840724039900e-01 2.90534e-12 3.50062e-11 3 1.286512505545563e+00 1.286512505547599e+00 2.03593e-12 6.11711e-12 ----------------------------------------------------------------------------------------------------- 11 Se 1 -1.775996721159879e+00 -1.775996721160890e+00 1.01097e-12 2.23022e-11 2 -9.394186332301321e-01 -9.394186332317881e-01 1.65601e-12 8.17268e-12 3 3.840107175189066e-01 3.840107175213527e-01 2.44604e-12 8.79030e-12 ----------------------------------------------------------------------------------------------------- 12 Se 1 1.389900454067993e+00 1.389900454068527e+00 5.34017e-13 1.89393e-11 2 -1.481444399848450e+00 -1.481444399848670e+00 2.20268e-13 1.27063e-11 3 7.585108159004360e-01 7.585108158960948e-01 4.34119e-12 2.01020e-11 ----------------------------------------------------------------------------------------------------- 13 Se 1 5.486988402337893e-01 5.486988402341031e-01 3.13749e-13 2.70401e-11 2 3.532411354604448e-01 3.532411354580880e-01 2.35684e-12 9.20386e-12 3 9.189747542511070e-01 9.189747542473092e-01 3.79774e-12 1.88021e-11 ----------------------------------------------------------------------------------------------------- 14 Se 1 -1.260647432066710e+00 -1.260647432067465e+00 7.54730e-13 4.88409e-12 2 -1.439182983109289e+00 -1.439182983109414e+00 1.25011e-13 6.45062e-12 3 1.246622383816951e+00 1.246622383817560e+00 6.09290e-13 9.12448e-12 ----------------------------------------------------------------------------------------------------- 15 Se 1 -1.267879363843114e+00 -1.267879363838321e+00 4.79328e-12 1.09428e-11 2 -3.640450972002817e-01 -3.640450971990237e-01 1.25805e-12 1.34475e-11 3 -5.816674555019538e-01 -5.816674555028235e-01 8.69749e-13 1.38227e-11 ----------------------------------------------------------------------------------------------------- 16 Se 1 6.296590098823793e-01 6.296590098847008e-01 2.32148e-12 9.78451e-12 2 2.497691631944863e-02 2.497691632005815e-02 6.09526e-13 2.14182e-11 3 -1.969820865670791e+00 -1.969820865673274e+00 2.48224e-12 1.14737e-11 ----------------------------------------------------------------------------------------------------- 17 Se 1 -7.489238456872109e-01 -7.489238456855736e-01 1.63736e-12 1.26835e-11 2 3.634262209597281e-01 3.634262209610900e-01 1.36191e-12 1.90586e-11 3 1.195278752070511e+00 1.195278752071261e+00 7.49845e-13 3.62110e-12 ----------------------------------------------------------------------------------------------------- 18 Se 1 -1.067037696437851e+00 -1.067037696436066e+00 1.78435e-12 1.50526e-11 2 4.739166550806710e+00 4.739166550805622e+00 1.08713e-12 1.58229e-11 3 2.845374705575524e+00 2.845374705577806e+00 2.28262e-12 5.48761e-11 ----------------------------------------------------------------------------------------------------- 19 Se 1 -1.652469922139689e-01 -1.652469922144906e-01 5.21666e-13 1.04718e-11 2 1.747212026138006e+00 1.747212026134278e+00 3.72791e-12 3.13594e-11 3 -1.842749808769203e+00 -1.842749808769301e+00 9.76996e-14 1.08131e-11 ----------------------------------------------------------------------------------------------------- 20 Se 1 2.405174746117867e+00 2.405174746118703e+00 8.36220e-13 3.61959e-11 2 3.810660749855280e-01 3.810660749855653e-01 3.73590e-14 1.42124e-10 * 3 -2.188256430788368e+00 -2.188256430789780e+00 1.41220e-12 9.33786e-12 ----------------------------------------------------------------------------------------------------- 21 Se 1 1.620145120130958e+00 1.620145120131289e+00 3.30402e-13 2.21267e-12 2 -2.219698016037824e+00 -2.219698016044188e+00 6.36424e-12 1.31233e-11 3 2.626574331194667e+00 2.626574331195580e+00 9.12603e-13 3.25153e-11 ----------------------------------------------------------------------------------------------------- 22 Se 1 1.693482691338310e-01 1.693482691274386e-01 6.39239e-12 1.62613e-11 2 4.792882035705758e-01 4.792882035699434e-01 6.32383e-13 2.09826e-10 * 3 -2.583749218071829e-01 -2.583749218114083e-01 4.22534e-12 2.82852e-11 ----------------------------------------------------------------------------------------------------- 23 Se 1 -4.841077008422618e-01 -4.841077008426867e-01 4.24882e-13 4.87582e-12 2 6.220723931642448e-01 6.220723931618193e-01 2.42550e-12 3.63287e-12 3 -9.377904211892228e-01 -9.377904211895792e-01 3.56382e-13 3.72983e-11 ----------------------------------------------------------------------------------------------------- 24 Se 1 -1.694014116542495e+00 -1.694014116541606e+00 8.89289e-13 1.32050e-12 2 8.340201940362109e-02 8.340201940313839e-02 4.82697e-13 5.87116e-12 3 -5.989613846031379e-01 -5.989613846062402e-01 3.10230e-12 9.89475e-12 ----------------------------------------------------------------------------------------------------- 25 Se 1 2.441688001808682e+00 2.441688001807929e+00 7.53619e-13 1.65068e-12 2 6.794445803842717e-01 6.794445803881627e-01 3.89100e-12 2.03739e-11 3 5.351870366702763e-01 5.351870366691511e-01 1.12521e-12 2.22238e-11 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.811720998120812e+00 -1.811720998122343e+00 1.53144e-12 1.81888e-11 2 -1.096213505095000e+00 -1.096213505097751e+00 2.75024e-12 4.07128e-11 3 1.482548642649110e+00 1.482548642651073e+00 1.96332e-12 2.47526e-11 ----------------------------------------------------------------------------------------------------- 27 Se 1 1.410095188405696e-01 1.410095188422551e-01 1.68549e-12 3.24793e-11 2 -5.468892149090743e-02 -5.468892148970519e-02 1.20223e-12 1.85544e-11 3 -2.392422089296959e+00 -2.392422089305501e+00 8.54250e-12 3.54414e-11 ----------------------------------------------------------------------------------------------------- 28 Se 1 1.059974650596106e+00 1.059974650595203e+00 9.02389e-13 2.54483e-11 2 -1.475325130648898e+00 -1.475325130649230e+00 3.31291e-13 3.30400e-11 3 -1.645426657829808e+00 -1.645426657830477e+00 6.69242e-13 9.84546e-12 ----------------------------------------------------------------------------------------------------- 29 Se 1 -2.470932691994958e-01 -2.470932691996387e-01 1.42913e-13 4.04055e-11 2 -2.225516738027981e+00 -2.225516738027199e+00 7.82485e-13 1.49490e-10 * 3 1.686627895462300e+00 1.686627895463214e+00 9.13714e-13 2.01597e-11 ----------------------------------------------------------------------------------------------------- 30 Se 1 -7.908103231356117e-01 -7.908103231335459e-01 2.06579e-12 1.27964e-11 2 -1.693232789478173e-01 -1.693232789496286e-01 1.81127e-12 2.09905e-11 3 1.606476417779161e-01 1.606476417808520e-01 2.93587e-12 3.71641e-11 ----------------------------------------------------------------------------------------------------- 31 Se 1 -3.979471970509421e-01 -3.979471970517732e-01 8.31057e-13 9.82582e-11 * 2 1.977579819339803e-01 1.977579819296676e-01 4.31269e-12 2.25189e-11 3 -5.778945969578339e-01 -5.778945969597880e-01 1.95410e-12 3.47792e-11 ----------------------------------------------------------------------------------------------------- 32 Se 1 -5.834364376104944e-01 -5.834364376117537e-01 1.25933e-12 1.76856e-11 2 -1.818425680289802e+00 -1.818425680297023e+00 7.22111e-12 3.31095e-11 3 -2.082916648523080e+00 -2.082916648521905e+00 1.17506e-12 7.79732e-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 discontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 3.77470e-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 = 5.142000198364258 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 6.651721691439119e-01 6.651721691449203e-01 1.00842e-12 1.09435e-12 2 1.069584860384439e+00 1.069584860384939e+00 5.00489e-13 3.55873e-11 3 5.250400978988907e-01 5.250400978991782e-01 2.87437e-13 1.27665e-12 ----------------------------------------------------------------------------------------------------- 2 Te 1 8.403894702955016e-02 8.403894703014579e-02 5.95635e-13 8.56561e-12 2 2.517870626531366e-01 2.517870626532331e-01 9.65339e-14 1.31088e-11 3 1.695604547919578e+00 1.695604547918580e+00 9.98090e-13 1.25460e-11 ----------------------------------------------------------------------------------------------------- 3 Te 1 -5.058840585996410e-02 -5.058840585843953e-02 1.52457e-12 7.55541e-12 2 1.551291424214226e+00 1.551291424209190e+00 5.03619e-12 1.54723e-11 3 3.292363761991769e-01 3.292363762000945e-01 9.17599e-13 2.02376e-11 ----------------------------------------------------------------------------------------------------- 4 Te 1 -8.490079020993585e-02 -8.490079021074293e-02 8.07077e-13 7.20587e-12 2 -1.321047520240611e+00 -1.321047520241222e+00 6.11289e-13 3.13216e-12 3 -1.733223687051009e+00 -1.733223687049648e+00 1.36091e-12 2.15712e-11 ----------------------------------------------------------------------------------------------------- 5 Te 1 8.007728102523803e-02 8.007728102639150e-02 1.15347e-12 2.87363e-12 2 1.173629088744811e+00 1.173629088747050e+00 2.23888e-12 1.09408e-11 3 1.455994264822617e+00 1.455994264821521e+00 1.09601e-12 3.80749e-11 ----------------------------------------------------------------------------------------------------- 6 Te 1 -1.678838183666166e+00 -1.678838183666236e+00 6.97220e-14 6.65623e-12 2 5.944499627627552e-02 5.944499627591837e-02 3.57145e-13 9.43798e-12 3 1.460990212385835e+00 1.460990212387526e+00 1.69087e-12 1.78595e-11 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.163088272837913e+00 -1.163088272838386e+00 4.72955e-13 2.10121e-11 2 1.397694206079125e+00 1.397694206079210e+00 8.48210e-14 3.57716e-11 3 -3.389475165968381e-01 -3.389475165940691e-01 2.76901e-12 5.20328e-12 ----------------------------------------------------------------------------------------------------- 8 Te 1 3.837033641298225e-02 3.837033640816991e-02 4.81234e-12 1.16539e-10 * 2 -1.824924579815708e+00 -1.824924579815348e+00 3.60156e-13 1.91118e-11 3 -9.394251161021077e-01 -9.394251160993476e-01 2.76001e-12 4.90918e-12 ----------------------------------------------------------------------------------------------------- 9 Te 1 9.763077298689810e-01 9.763077298686030e-01 3.77920e-13 5.14311e-12 2 -1.770027571561702e+00 -1.770027571564615e+00 2.91389e-12 6.17018e-12 3 3.637960162844378e-01 3.637960162860140e-01 1.57624e-12 5.96068e-12 ----------------------------------------------------------------------------------------------------- 10 Te 1 1.168466174460233e+00 1.168466174463718e+00 3.48499e-12 8.10707e-12 2 -9.394720899575206e-01 -9.394720899598730e-01 2.35234e-12 2.82473e-11 3 3.647956687661763e-01 3.647956687666282e-01 4.51861e-13 5.65636e-12 ----------------------------------------------------------------------------------------------------- 11 Te 1 -1.561333718617588e+00 -1.561333718615485e+00 2.10298e-12 1.45144e-11 2 1.262766271475093e+00 1.262766271475906e+00 8.13127e-13 6.58051e-12 3 -2.554475241676287e+00 -2.554475241677527e+00 1.23945e-12 1.12812e-11 ----------------------------------------------------------------------------------------------------- 12 Te 1 2.617270037237384e-01 2.617270037267868e-01 3.04839e-12 1.44196e-11 2 -5.146851155678509e-01 -5.146851155673454e-01 5.05485e-13 1.70536e-11 3 1.332513025789860e+00 1.332513025786661e+00 3.19877e-12 2.36697e-11 ----------------------------------------------------------------------------------------------------- 13 Te 1 1.298264375370887e-01 1.298264375373184e-01 2.29733e-13 1.03847e-11 2 -6.662555948111940e-02 -6.662555948386573e-02 2.74633e-12 1.11196e-11 3 1.248670706638193e+00 1.248670706638686e+00 4.92939e-13 1.34743e-11 ----------------------------------------------------------------------------------------------------- 14 Te 1 -1.311899569334040e+00 -1.311899569334904e+00 8.64420e-13 1.31828e-11 2 -1.322489960612876e+00 -1.322489960616050e+00 3.17368e-12 3.73435e-12 3 1.147221448595657e+00 1.147221448596789e+00 1.13154e-12 6.52522e-12 ----------------------------------------------------------------------------------------------------- 15 Te 1 1.901393900019258e+00 1.901393900022229e+00 2.97118e-12 3.23723e-11 2 -1.331590953278622e+00 -1.331590953280924e+00 2.30260e-12 2.70780e-10 * 3 -2.267676895561076e+00 -2.267676895562079e+00 1.00320e-12 8.25384e-12 ----------------------------------------------------------------------------------------------------- 16 Te 1 -7.886799445460942e-01 -7.886799445486429e-01 2.54863e-12 1.00285e-11 2 2.463530907119043e+00 2.463530907117645e+00 1.39799e-12 2.07216e-11 3 -2.419548976213540e+00 -2.419548976216900e+00 3.36042e-12 3.08797e-11 ----------------------------------------------------------------------------------------------------- 17 Te 1 1.210301615667785e+00 1.210301615667556e+00 2.28928e-13 4.49307e-12 2 1.549758065383538e+00 1.549758065382814e+00 7.23643e-13 4.83791e-12 3 1.028867507513335e-01 1.028867507522752e-01 9.41608e-13 1.62682e-11 ----------------------------------------------------------------------------------------------------- 18 Te 1 1.036886792147469e+00 1.036886792149369e+00 1.89915e-12 1.95880e-10 * 2 -1.391031482453427e+00 -1.391031482461690e+00 8.26295e-12 1.78244e-11 3 2.037918638815191e+00 2.037918638819570e+00 4.37961e-12 3.88884e-11 ----------------------------------------------------------------------------------------------------- 19 Te 1 -4.639828372396878e-01 -4.639828372381424e-01 1.54537e-12 1.92418e-12 2 1.137631666225074e+00 1.137631666225393e+00 3.19522e-13 1.03644e-11 3 -1.030339514539248e+00 -1.030339514540316e+00 1.06826e-12 3.05667e-12 ----------------------------------------------------------------------------------------------------- 20 Te 1 1.696707010729774e+00 1.696707010726843e+00 2.93077e-12 5.69256e-12 2 -4.666145352589203e-01 -4.666145352574478e-01 1.47254e-12 2.75469e-11 3 -1.081425803192273e+00 -1.081425803193546e+00 1.27254e-12 5.88507e-12 ----------------------------------------------------------------------------------------------------- 21 Te 1 7.140593157322648e-01 7.140593157396902e-01 7.42539e-12 4.19021e-11 2 1.295398594025531e+00 1.295398594029508e+00 3.97771e-12 6.13287e-12 3 -1.929939712986197e-01 -1.929939712988000e-01 1.80300e-13 1.51212e-11 ----------------------------------------------------------------------------------------------------- 22 Te 1 -1.240363036847699e+00 -1.240363036848204e+00 5.05818e-13 5.74676e-11 2 3.170444693903171e-01 3.170444693864164e-01 3.90060e-12 3.35593e-12 3 2.228492704293352e-01 2.228492704356320e-01 6.29688e-12 2.53650e-11 ----------------------------------------------------------------------------------------------------- 23 Te 1 -1.151906182999143e+00 -1.151906182998377e+00 7.65832e-13 8.60445e-12 2 1.012389960067596e+00 1.012389960061540e+00 6.05560e-12 9.86256e-12 3 -9.485382817632976e-01 -9.485382817641584e-01 8.60867e-13 4.72367e-12 ----------------------------------------------------------------------------------------------------- 24 Te 1 -7.272823180393655e-01 -7.272823180410333e-01 1.66778e-12 2.40293e-11 2 -6.822556203457472e-01 -6.822556203445492e-01 1.19793e-12 4.25892e-11 3 -1.215624723146285e+00 -1.215624723147462e+00 1.17772e-12 2.66307e-11 ----------------------------------------------------------------------------------------------------- 25 Te 1 3.434835422734742e-01 3.434835422736520e-01 1.77802e-13 2.06323e-11 2 1.470547031778777e+00 1.470547031779114e+00 3.36842e-13 6.44307e-12 3 6.381652972709014e-01 6.381652972697653e-01 1.13609e-12 1.68376e-11 ----------------------------------------------------------------------------------------------------- 26 Te 1 -9.874318327765312e-01 -9.874318327757108e-01 8.20455e-13 5.51659e-12 2 -6.757939453981338e-01 -6.757939453992540e-01 1.12022e-12 6.96454e-12 3 -2.509582135682177e-01 -2.509582135646253e-01 3.59240e-12 2.85124e-11 ----------------------------------------------------------------------------------------------------- 27 Te 1 -9.272035519944871e-01 -9.272035519892403e-01 5.24680e-12 2.39133e-11 2 -1.423410717406122e+00 -1.423410717402935e+00 3.18656e-12 8.02580e-12 3 -1.236982481940609e+00 -1.236982481930741e+00 9.86811e-12 1.76454e-11 ----------------------------------------------------------------------------------------------------- 28 Te 1 1.215034415737137e+00 1.215034415735576e+00 1.56075e-12 3.53184e-12 2 -8.864874886251026e-01 -8.864874886240398e-01 1.06282e-12 8.53639e-12 3 -8.641309859305851e-01 -8.641309859311940e-01 6.08846e-13 5.78393e-12 ----------------------------------------------------------------------------------------------------- 29 Te 1 -5.643154418909371e-01 -5.643154418923833e-01 1.44618e-12 3.65401e-11 2 -1.888200280706271e+00 -1.888200280709705e+00 3.43414e-12 1.97447e-11 3 4.194002015959546e+00 4.194002015959951e+00 4.05009e-13 1.47873e-11 ----------------------------------------------------------------------------------------------------- 30 Te 1 5.049423198204837e-01 5.049423198290335e-01 8.54983e-12 1.62568e-11 2 1.350475511124660e-01 1.350475511121649e-01 3.01065e-13 2.14688e-11 3 1.439002544485282e+00 1.439002544476574e+00 8.70815e-12 6.94955e-12 ----------------------------------------------------------------------------------------------------- 31 Te 1 -6.136448724499649e-01 -6.136448724478082e-01 2.15672e-12 4.95559e-12 2 8.339610054659335e-01 8.339610054671256e-01 1.19205e-12 1.23164e-11 3 -1.163153434913091e+00 -1.163153434909363e+00 3.72813e-12 2.60310e-11 ----------------------------------------------------------------------------------------------------- 32 Te 1 1.288663967980148e+00 1.288663967982841e+00 2.69251e-12 4.27662e-11 2 -4.768497396856483e-01 -4.768497396871724e-01 1.52411e-12 1.92797e-11 3 -3.212420395189274e-01 -3.212420395133896e-01 5.53774e-12 3.67470e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 13, direction = 2: |F_model - F_numer| error = ----------------------- = 4.12204e-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 = 4.008999824523926 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 -7.328993436405176e-01 -7.328993436405528e-01 3.51941e-14 3.08120e-12 2 -7.169498611165240e-01 -7.169498611168681e-01 3.44058e-13 1.10700e-12 3 -1.097959380672824e-01 -1.097959380664640e-01 8.18359e-13 9.67926e-12 ----------------------------------------------------------------------------------------------------- 2 Zn 1 3.060671947590889e+00 3.060671947591691e+00 8.02469e-13 9.55547e-12 2 -9.470369498923989e-01 -9.470369498930229e-01 6.23945e-13 5.26690e-12 3 -2.585344048800595e+00 -2.585344048802242e+00 1.64713e-12 2.24709e-12 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -1.873432071812695e+00 -1.873432071812858e+00 1.62537e-13 1.95977e-12 2 -1.384573485375708e+00 -1.384573485374973e+00 7.34302e-13 3.60623e-12 3 4.708023700870149e-01 4.708023700866237e-01 3.91187e-13 1.60272e-11 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -2.112965842759610e+00 -2.112965842760701e+00 1.09113e-12 1.92850e-11 2 -1.063487450923796e+00 -1.063487450923903e+00 1.06359e-13 7.12852e-12 3 2.532005698840717e+00 2.532005698841934e+00 1.21725e-12 4.66116e-12 ----------------------------------------------------------------------------------------------------- 5 Zn 1 -2.146545535632961e+00 -2.146545535633221e+00 2.59792e-13 3.17302e-12 2 -2.331181763879190e+00 -2.331181763877682e+00 1.50768e-12 4.99867e-12 3 -6.844727924737073e-01 -6.844727924738109e-01 1.03584e-13 6.32150e-12 ----------------------------------------------------------------------------------------------------- 6 Zn 1 2.011607848020565e+00 2.011607848016139e+00 4.42668e-12 1.27027e-11 2 2.040767339232306e+00 2.040767339231688e+00 6.17728e-13 7.26397e-12 3 -1.846801700603754e-01 -1.846801700607280e-01 3.52579e-13 4.10932e-12 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -4.335288883519515e-01 -4.335288883522778e-01 3.26295e-13 4.08812e-12 2 2.384144964583987e-01 2.384144964582056e-01 1.93123e-13 5.77813e-12 3 5.379652432156263e-01 5.379652432131129e-01 2.51343e-12 2.85294e-12 ----------------------------------------------------------------------------------------------------- 8 Zn 1 6.376993006928258e-01 6.376993006937823e-01 9.56568e-13 1.07081e-12 2 1.680323014132415e+00 1.680323014131549e+00 8.65530e-13 1.99194e-11 3 1.422329592886731e+00 1.422329592886444e+00 2.86438e-13 5.21561e-12 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -6.521730855480090e-01 -6.521730855470305e-01 9.78551e-13 1.16708e-11 2 1.099489014058993e+00 1.099489014063105e+00 4.11182e-12 6.07026e-12 3 -6.314250723594088e-01 -6.314250723580117e-01 1.39710e-12 6.71241e-12 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -2.082825008737459e-01 -2.082825008756814e-01 1.93542e-12 5.48822e-12 2 -7.899638303300874e-01 -7.899638303292874e-01 8.00027e-13 1.85904e-11 3 1.158079195775611e+00 1.158079195775741e+00 1.29674e-13 2.76779e-12 ----------------------------------------------------------------------------------------------------- 11 Zn 1 2.255706823135001e+00 2.255706823134743e+00 2.58016e-13 8.24985e-12 2 2.028771585507921e+00 2.028771585504065e+00 3.85647e-12 6.85851e-12 3 1.938340297742424e+00 1.938340297742298e+00 1.25455e-13 5.27312e-12 ----------------------------------------------------------------------------------------------------- 12 Zn 1 7.470081273169568e-01 7.470081273166831e-01 2.73670e-13 2.49500e-12 2 -4.449493391656088e-02 -4.449493391657040e-02 9.52710e-15 6.65251e-12 3 -1.673167887710032e-01 -1.673167887707732e-01 2.30038e-13 5.41430e-11 * ----------------------------------------------------------------------------------------------------- 13 Zn 1 -3.737792306788382e-01 -3.737792306809271e-01 2.08888e-12 3.97932e-12 2 6.012327284703987e-01 6.012327284693918e-01 1.00686e-12 3.32012e-12 3 -2.039165840790814e-01 -2.039165840782657e-01 8.15709e-13 6.26260e-12 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -5.439603034673255e-01 -5.439603034683498e-01 1.02429e-12 5.45652e-12 2 -8.592544462874313e-01 -8.592544462864699e-01 9.61453e-13 6.15841e-12 3 5.382458417229313e-01 5.382458417239672e-01 1.03584e-12 1.00971e-11 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.700350254937050e+00 1.700350254932920e+00 4.13025e-12 2.16007e-11 2 5.131567407042635e-01 5.131567407028550e-01 1.40854e-12 2.81042e-12 3 -8.860706351908982e-01 -8.860706351897351e-01 1.16318e-12 8.53118e-12 ----------------------------------------------------------------------------------------------------- 16 Zn 1 1.071055701097766e-01 1.071055701090773e-01 6.99274e-13 2.71413e-12 2 7.073144089966542e-01 7.073144089960484e-01 6.05849e-13 1.48571e-11 3 -1.360487597887550e+00 -1.360487597888081e+00 5.31131e-13 2.92448e-11 ----------------------------------------------------------------------------------------------------- 17 Zn 1 1.300175102247613e+00 1.300175102246345e+00 1.26810e-12 8.17657e-12 2 1.085571277014958e+00 1.085571277016846e+00 1.88782e-12 3.46196e-11 3 -1.533460182385332e-01 -1.533460182402903e-01 1.75709e-12 1.13518e-11 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -2.645287370068756e+00 -2.645287370071377e+00 2.62101e-12 5.38902e-12 2 -9.520031122715935e-01 -9.520031122706963e-01 8.97171e-13 6.34681e-12 3 -3.757909432021913e+00 -3.757909432023523e+00 1.61027e-12 1.87974e-11 ----------------------------------------------------------------------------------------------------- 19 Zn 1 -6.999888535372198e-01 -6.999888535383859e-01 1.16607e-12 8.65175e-12 2 -9.329615766143402e-01 -9.329615766137259e-01 6.14286e-13 3.10174e-12 3 -5.498936959680691e-02 -5.498936959539648e-02 1.41043e-12 1.17694e-11 ----------------------------------------------------------------------------------------------------- 20 Zn 1 2.679223857254950e-01 2.679223857246933e-01 8.01748e-13 1.09318e-11 2 -2.528303197713533e-01 -2.528303197676259e-01 3.72741e-12 2.94864e-12 3 -6.264016221175054e-01 -6.264016221160561e-01 1.44929e-12 8.88112e-12 ----------------------------------------------------------------------------------------------------- 21 Zn 1 7.613366806776918e-01 7.613366806789108e-01 1.21902e-12 6.42431e-12 2 7.441922258520710e-01 7.441922258525745e-01 5.03486e-13 2.50332e-10 * 3 9.465585368928353e-01 9.465585368917765e-01 1.05882e-12 2.78763e-11 ----------------------------------------------------------------------------------------------------- 22 Zn 1 3.272846789429057e-01 3.272846789389073e-01 3.99836e-12 1.91544e-11 2 -3.418276846508975e+00 -3.418276846509529e+00 5.53335e-13 4.93081e-11 * 3 -2.247359723712137e+00 -2.247359723703911e+00 8.22586e-12 1.41527e-11 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -5.955003485200772e-01 -5.955003485220418e-01 1.96465e-12 5.14322e-12 2 4.614263525556293e-01 4.614263525546072e-01 1.02213e-12 1.64964e-11 3 -1.007142229720149e+00 -1.007142229720425e+00 2.75779e-13 9.12825e-13 ----------------------------------------------------------------------------------------------------- 24 Zn 1 2.261874913932592e+00 2.261874913933958e+00 1.36691e-12 7.36082e-11 * 2 -1.827214147714497e+00 -1.827214147718509e+00 4.01257e-12 8.00027e-13 3 2.995672364975627e+00 2.995672364982577e+00 6.95044e-12 3.30336e-11 ----------------------------------------------------------------------------------------------------- 25 Zn 1 8.218123241295336e-01 8.218123241264734e-01 3.06022e-12 5.61717e-12 2 -3.411371869802755e-01 -3.411371869800557e-01 2.19824e-13 5.30828e-11 * 3 8.064968264928020e-01 8.064968264910289e-01 1.77303e-12 2.17633e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -8.040244658788563e-01 -8.040244658819621e-01 3.10574e-12 3.67151e-12 2 -1.041566450975650e+00 -1.041566450974469e+00 1.18061e-12 1.96581e-11 3 1.134443958717256e+00 1.134443958718346e+00 1.09068e-12 3.40117e-11 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -1.524431536636641e+00 -1.524431536636666e+00 2.46470e-14 1.63212e-11 2 3.458342611038954e+00 3.458342611039903e+00 9.49019e-13 2.97966e-11 3 7.629553364260684e-01 7.629553364250363e-01 1.03206e-12 7.37288e-12 ----------------------------------------------------------------------------------------------------- 28 Zn 1 7.542898751489701e-01 7.542898751506930e-01 1.72296e-12 1.03147e-11 2 -7.809705412260218e-01 -7.809705412254513e-01 5.70544e-13 1.03397e-11 3 -8.997623815819010e-01 -8.997623815819689e-01 6.78346e-14 1.51549e-11 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -7.169302355526439e-01 -7.169302355569003e-01 4.25637e-12 8.90865e-12 2 1.813379871519006e+00 1.813379871521132e+00 2.12674e-12 1.31035e-11 3 -6.499345379319537e-01 -6.499345379380259e-01 6.07225e-12 6.93610e-11 * ----------------------------------------------------------------------------------------------------- 30 Zn 1 -7.500966996530295e-01 -7.500966996532279e-01 1.98397e-13 9.79317e-12 2 -8.809862935854530e-01 -8.809862935864053e-01 9.52349e-13 1.83579e-11 3 1.025183513019508e-01 1.025183513009625e-01 9.88251e-13 6.03430e-12 ----------------------------------------------------------------------------------------------------- 31 Zn 1 2.914318876967836e-01 2.914318876913347e-01 5.44897e-12 4.87616e-12 2 3.220601750816799e+00 3.220601750815084e+00 1.71507e-12 5.49338e-12 3 1.959819814143905e+00 1.959819814143124e+00 7.81153e-13 1.08167e-11 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -4.924514076917731e-01 -4.924514076940208e-01 2.24776e-12 6.85230e-12 2 -1.128094218988917e+00 -1.128094218988420e+00 4.97158e-13 2.71938e-12 3 -1.095878486610694e+00 -1.095878486609573e+00 1.12155e-12 8.82339e-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 discontinuities. Maximum error obtained for particle = 19, direction = 3: |F_model - F_numer| error = ----------------------- = 2.56492e-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 = 4.544043117084584 | (Configuration in file "config-CdHgSSeTeZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Se 1 5.630986251834261e-01 5.630986251836979e-01 2.71783e-13 2.02172e-12 2 7.831168637991305e-01 7.831168637987952e-01 3.35287e-13 1.46838e-12 3 4.691312412373478e-01 4.691312412374956e-01 1.47826e-13 1.02068e-11 ----------------------------------------------------------------------------------------------------- 2 Hg 1 2.326870396461727e+00 2.326870396461304e+00 4.23217e-13 1.82530e-11 2 -2.786589815429941e+00 -2.786589815430682e+00 7.41185e-13 7.67031e-12 3 -2.670584715018166e+00 -2.670584715018613e+00 4.46754e-13 2.28884e-12 ----------------------------------------------------------------------------------------------------- 3 Zn 1 1.162320002223670e+00 1.162320002221195e+00 2.47447e-12 2.38276e-12 2 1.871519421776426e+00 1.871519421776921e+00 4.94715e-13 1.53610e-11 3 7.184381024773135e-01 7.184381024818612e-01 4.54770e-12 7.42584e-12 ----------------------------------------------------------------------------------------------------- 4 Te 1 -4.511157412670475e+00 -4.511157412671179e+00 7.04325e-13 1.26832e-11 2 -5.217799476965712e+00 -5.217799476967074e+00 1.36247e-12 3.03819e-11 3 1.591502404455928e+00 1.591502404451865e+00 4.06342e-12 1.33813e-11 ----------------------------------------------------------------------------------------------------- 5 Zn 1 7.436801859488308e-01 7.436801859486332e-01 1.97620e-13 7.91689e-12 2 1.748581846911070e+00 1.748581846910833e+00 2.36922e-13 4.60698e-12 3 1.884118123574946e+00 1.884118123572544e+00 2.40230e-12 6.61116e-12 ----------------------------------------------------------------------------------------------------- 6 Te 1 -1.138348073672677e+00 -1.138348073673753e+00 1.07692e-12 4.01457e-13 2 -8.993709839402299e-01 -8.993709839414670e-01 1.23712e-12 2.02116e-12 3 7.508665427781888e-01 7.508665427780102e-01 1.78524e-13 1.19378e-11 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.281800190789870e+00 -1.281800190791313e+00 1.44329e-12 1.62608e-11 2 1.502569352671828e+00 1.502569352671215e+00 6.13509e-13 6.89426e-12 3 -9.130108252306106e-02 -9.130108252421461e-02 1.15355e-12 2.05658e-12 ----------------------------------------------------------------------------------------------------- 8 S 1 -1.519895127328886e+00 -1.519895127329696e+00 8.10463e-13 2.34666e-11 2 -9.403234170286305e-01 -9.403234170337521e-01 5.12157e-12 2.17169e-10 * 3 6.013978977861655e-01 6.013978977860787e-01 8.68194e-14 2.66586e-11 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -2.903378258855978e+00 -2.903378258855692e+00 2.86438e-13 8.58513e-12 2 1.250785243187797e+00 1.250785243188822e+00 1.02562e-12 2.54596e-12 3 -1.815800836374997e+00 -1.815800836375301e+00 3.03535e-13 1.73861e-12 ----------------------------------------------------------------------------------------------------- 10 Cd 1 9.675747585889038e-01 9.675747585902970e-01 1.39311e-12 5.46141e-12 2 9.714436667030031e-01 9.714436667017018e-01 1.30129e-12 1.05969e-11 3 9.424518610132694e-01 9.424518610099605e-01 3.30891e-12 9.85401e-12 ----------------------------------------------------------------------------------------------------- 11 Te 1 3.605701088799193e+00 3.605701088798439e+00 7.53619e-13 2.97722e-11 2 6.276060821994567e-01 6.276060821981087e-01 1.34803e-12 1.36985e-11 3 -1.846055135881075e+00 -1.846055135880011e+00 1.06426e-12 1.98772e-11 ----------------------------------------------------------------------------------------------------- 12 Se 1 6.689035426282520e-01 6.689035426281749e-01 7.71605e-14 7.66154e-12 2 -8.040745351851144e-01 -8.040745351854364e-01 3.21965e-13 5.66325e-12 3 -6.281428198546323e-01 -6.281428198468181e-01 7.81419e-12 3.00204e-11 ----------------------------------------------------------------------------------------------------- 13 Zn 1 8.112678202675129e-01 8.112678202660573e-01 1.45561e-12 2.73149e-11 2 1.709203920384648e-01 1.709203920340401e-01 4.42471e-12 4.18149e-11 3 1.705711395661711e+00 1.705711395661271e+00 4.40536e-13 2.66098e-12 ----------------------------------------------------------------------------------------------------- 14 S 1 -1.148610799178642e+00 -1.148610799175924e+00 2.71760e-12 2.23770e-11 2 -9.265702884101245e-01 -9.265702884101533e-01 2.88658e-14 8.20777e-12 3 1.243544105138225e+00 1.243544105137596e+00 6.28386e-13 8.09530e-12 ----------------------------------------------------------------------------------------------------- 15 Se 1 3.124972461503844e-01 3.124972461498998e-01 4.84612e-13 1.58089e-11 2 -7.054162279767809e-02 -7.054162279694180e-02 7.36286e-13 8.32988e-12 3 -7.351498840752096e-01 -7.351498840743219e-01 8.87734e-13 1.89684e-11 ----------------------------------------------------------------------------------------------------- 16 S 1 2.188543749806770e+00 2.188543749803148e+00 3.62199e-12 2.58931e-11 2 2.724720199083799e+00 2.724720199082607e+00 1.19238e-12 2.48672e-11 3 -3.114967326998352e+00 -3.114967326996658e+00 1.69331e-12 2.70983e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 8.267320733078968e-01 8.267320733068915e-01 1.00531e-12 7.37210e-12 2 1.154496232367946e+00 1.154496232367221e+00 7.24532e-13 2.59019e-11 3 -6.261171106654675e-01 -6.261171106653960e-01 7.14984e-14 2.85794e-12 ----------------------------------------------------------------------------------------------------- 18 S 1 6.779459598466268e-01 6.779459598453346e-01 1.29219e-12 9.18488e-12 2 -1.164720926135412e+00 -1.164720926135662e+00 2.50244e-13 2.44775e-11 3 5.601682134694218e-01 5.601682134746910e-01 5.26923e-12 3.48013e-11 ----------------------------------------------------------------------------------------------------- 19 Cd 1 3.768609000802314e-01 3.768609000813513e-01 1.11983e-12 1.44599e-11 2 1.251351830174315e+00 1.251351830172295e+00 2.01994e-12 4.24416e-12 3 -5.084521456418668e-01 -5.084521456427524e-01 8.85625e-13 3.89172e-11 ----------------------------------------------------------------------------------------------------- 20 Cd 1 1.224441936375495e+00 1.224441936373897e+00 1.59761e-12 8.00360e-12 2 6.702784634004064e-02 6.702784633706436e-02 2.97627e-12 4.01450e-12 3 -7.966328184811461e-01 -7.966328184837145e-01 2.56839e-12 1.40307e-11 ----------------------------------------------------------------------------------------------------- 21 Hg 1 1.066684458063337e-01 1.066684458061497e-01 1.83964e-13 8.17978e-12 2 1.138101907749995e+00 1.138101907749531e+00 4.64073e-13 3.42621e-11 3 -8.978310185539592e-01 -8.978310185514541e-01 2.50511e-12 1.70637e-10 * ----------------------------------------------------------------------------------------------------- 22 S 1 -1.922062517943705e+00 -1.922062517946537e+00 2.83151e-12 3.77063e-11 2 -1.485082209871182e-01 -1.485082209875366e-01 4.18388e-13 1.15077e-11 3 4.090435260806143e-01 4.090435260824392e-01 1.82487e-12 3.86474e-12 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -9.380284453830251e-01 -9.380284453831501e-01 1.25011e-13 1.37695e-11 2 1.599606351812902e+00 1.599606351811451e+00 1.45040e-12 5.57776e-12 3 -7.826071876727536e-01 -7.826071876729580e-01 2.04392e-13 3.73401e-12 ----------------------------------------------------------------------------------------------------- 24 Se 1 5.478611074258924e-01 5.478611074260765e-01 1.84075e-13 6.46139e-12 2 3.177058155651789e-02 3.177058155483215e-02 1.68573e-12 3.22723e-11 3 -1.396199687324467e+00 -1.396199687323047e+00 1.41931e-12 1.83324e-11 ----------------------------------------------------------------------------------------------------- 25 Hg 1 -2.594009352947743e+00 -2.594009352945475e+00 2.26752e-12 2.42917e-12 2 2.485132969067761e-01 2.485132969068527e-01 7.66054e-14 1.53419e-11 3 1.167396206570614e+00 1.167396206569979e+00 6.35492e-13 9.80926e-12 ----------------------------------------------------------------------------------------------------- 26 Te 1 -1.374808392707426e+00 -1.374808392707390e+00 3.61933e-14 1.75162e-11 2 5.761926874535235e+00 5.761926874535783e+00 5.48006e-13 1.39933e-11 3 2.226709302841989e+00 2.226709302842962e+00 9.72999e-13 4.39901e-11 ----------------------------------------------------------------------------------------------------- 27 Cd 1 -8.283806756400155e-01 -8.283806756397051e-01 3.10418e-13 4.82991e-12 2 -2.287282780847593e+00 -2.287282780847533e+00 5.99520e-14 1.07185e-11 3 1.037330236946964e+00 1.037330236945727e+00 1.23679e-12 1.88671e-12 ----------------------------------------------------------------------------------------------------- 28 Se 1 3.894454272674804e-01 3.894454272673490e-01 1.31339e-13 5.17070e-12 2 -7.155896193722888e-01 -7.155896193721801e-01 1.08691e-13 2.07540e-11 3 -2.155561485013787e-01 -2.155561485034556e-01 2.07684e-12 1.21798e-11 ----------------------------------------------------------------------------------------------------- 29 Hg 1 2.954581831312383e+00 2.954581831313889e+00 1.50635e-12 9.69225e-12 2 -5.053367503245930e+00 -5.053367503246985e+00 1.05516e-12 3.19336e-11 3 2.015805335210503e+00 2.015805335214345e+00 3.84226e-12 2.02491e-11 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -9.480593742467626e-01 -9.480593742450609e-01 1.70164e-12 4.63207e-12 2 -1.016860698231769e+00 -1.016860698232496e+00 7.27862e-13 3.64131e-12 3 -9.541422284054302e-01 -9.541422284068574e-01 1.42719e-12 4.36795e-12 ----------------------------------------------------------------------------------------------------- 31 Hg 1 -3.316386307190780e-01 -3.316386307211784e-01 2.10049e-12 1.54070e-11 2 -1.077652873726020e+00 -1.077652873725146e+00 8.74412e-13 1.26905e-11 3 -4.334124218946011e-01 -4.334124218954586e-01 8.57536e-13 6.27354e-12 ----------------------------------------------------------------------------------------------------- 32 Hg 1 9.851821546032806e-01 9.851821546037894e-01 5.08815e-13 2.75657e-12 2 2.051947724888622e-01 2.051947724881854e-01 6.76820e-13 9.77748e-12 3 1.893380726233601e-01 1.893380726235341e-01 1.73916e-13 1.21377e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 5.30596e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.60303e-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 1.60303e-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.