!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 Supported species : Cd Hg S Se Te Zn random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cd | a0 = 4.517999649047852 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 7.127976052268707e-01 7.127976052262911e-01 5.79647e-13 5.79203e-13 2 -1.264065544803888e-02 -1.264065544796611e-02 7.27769e-14 2.30378e-12 3 9.019840670518095e-02 9.019840670510634e-02 7.46070e-14 1.68393e-12 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -4.706469754108041e-01 -4.706469754111345e-01 3.30402e-13 2.99277e-12 2 1.921692103252329e-01 1.921692103247536e-01 4.79228e-13 6.88960e-12 3 9.265520547665844e-01 9.265520547664207e-01 1.63758e-13 4.06564e-12 ----------------------------------------------------------------------------------------------------- 3 Cd 1 1.401378639245238e-01 1.401378639245107e-01 1.31561e-14 6.09221e-12 2 2.352594563782101e-01 2.352594563781256e-01 8.44880e-14 8.16852e-12 3 -1.100815395526916e+00 -1.100815395527295e+00 3.78364e-13 4.39471e-12 ----------------------------------------------------------------------------------------------------- 4 Cd 1 7.939051137284363e-01 7.939051137291258e-01 6.89448e-13 5.57199e-12 2 1.359669144555569e-01 1.359669144540501e-01 1.50677e-12 1.19995e-11 3 7.269159639056034e-01 7.269159639046795e-01 9.23928e-13 4.23050e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 2.647790621834217e-01 2.647790621837219e-01 3.00149e-13 3.38046e-12 2 3.654923363362352e-01 3.654923363355463e-01 6.88893e-13 2.81691e-12 3 5.536902642166008e-01 5.536902642161524e-01 4.48419e-13 4.89275e-13 ----------------------------------------------------------------------------------------------------- 6 Cd 1 -6.852490603461124e-01 -6.852490603459198e-01 1.92624e-13 5.65203e-12 2 9.174282366426838e-02 9.174282366401953e-02 2.48843e-13 6.95015e-12 3 5.241922654312425e-01 5.241922654322444e-01 1.00187e-12 4.07641e-12 ----------------------------------------------------------------------------------------------------- 7 Cd 1 8.046196960305958e-01 8.046196960305205e-01 7.52731e-14 2.25131e-12 2 -1.846428119565857e+00 -1.846428119565836e+00 2.02061e-14 8.47677e-12 3 -2.414371824443931e+00 -2.414371824444058e+00 1.27454e-13 1.52469e-11 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -1.738253864351606e+00 -1.738253864352133e+00 5.27800e-13 2.30402e-11 2 -9.212147643425734e-01 -9.212147643431082e-01 5.34794e-13 1.94821e-11 3 -1.175881870270438e+00 -1.175881870269369e+00 1.06914e-12 7.05436e-13 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -2.609923293565324e-01 -2.609923293565127e-01 1.97620e-14 2.18747e-12 2 -7.474093398664953e-01 -7.474093398654367e-01 1.05860e-12 1.86351e-12 3 -1.160774470262906e+00 -1.160774470262465e+00 4.40536e-13 2.97584e-12 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.124097709921740e+00 -1.124097709921035e+00 7.04992e-13 5.40945e-12 2 9.895001694897445e-01 9.895001694888710e-01 8.73523e-13 1.67830e-11 3 -1.084884254839102e+00 -1.084884254838684e+00 4.18110e-13 2.60703e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -7.937072861007245e-01 -7.937072861005554e-01 1.69087e-13 6.42930e-13 2 -2.028505417328317e+00 -2.028505417325665e+00 2.65210e-12 1.97975e-12 3 1.215672652218517e+00 1.215672652213512e+00 5.00533e-12 1.16809e-11 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -1.389158912204703e-01 -1.389158912204828e-01 1.25733e-14 7.63647e-12 2 1.143157175101365e+00 1.143157175102490e+00 1.12488e-12 3.81974e-11 3 4.408478044633476e-01 4.408478044621305e-01 1.21714e-12 3.37297e-12 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -3.716065254549835e-01 -3.716065254542678e-01 7.15705e-13 7.57544e-12 2 -2.098213456405002e+00 -2.098213456407576e+00 2.57439e-12 3.58913e-12 3 -3.506867866643192e+00 -3.506867866642332e+00 8.60201e-13 2.10023e-11 ----------------------------------------------------------------------------------------------------- 14 Cd 1 5.888355789306939e-01 5.888355789301635e-01 5.30465e-13 2.71894e-12 2 6.921633329607894e-01 6.921633329609533e-01 1.63980e-13 5.80569e-12 3 -3.311223004382681e-01 -3.311223004392582e-01 9.90097e-13 2.74757e-11 ----------------------------------------------------------------------------------------------------- 15 Cd 1 3.180541795260840e+00 3.180541795262304e+00 1.46416e-12 2.17053e-11 2 -5.581285848355187e-01 -5.581285848337489e-01 1.76981e-12 6.96765e-12 3 7.623765225924791e-01 7.623765225917393e-01 7.39853e-13 2.69329e-12 ----------------------------------------------------------------------------------------------------- 16 Cd 1 4.255435509635001e-01 4.255435509650687e-01 1.56863e-12 4.14890e-12 2 3.092647126951616e+00 3.092647126952826e+00 1.21014e-12 1.36495e-11 3 1.584251705779087e+00 1.584251705779175e+00 8.83738e-14 1.57541e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -7.594832349463205e-01 -7.594832349471046e-01 7.84039e-13 3.22964e-12 2 -2.602004971231565e-02 -2.602004970947839e-02 2.83725e-12 6.12210e-12 3 -3.913915175032608e-01 -3.913915175025853e-01 6.75515e-13 1.58858e-11 ----------------------------------------------------------------------------------------------------- 18 Cd 1 1.944182075105611e-01 1.944182075103097e-01 2.51382e-13 1.23521e-11 2 1.311026103844874e+00 1.311026103844039e+00 8.34666e-13 6.68465e-12 3 3.767150123871120e-01 3.767150123866418e-01 4.70179e-13 5.55578e-12 ----------------------------------------------------------------------------------------------------- 19 Cd 1 8.861618188586666e-01 8.861618188590941e-01 4.27436e-13 5.82967e-12 2 5.048894777982996e-01 5.048894777991166e-01 8.17013e-13 1.99543e-11 3 3.324469579822676e-01 3.324469579830624e-01 7.94753e-13 2.54208e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 6.343876678221128e-01 6.343876678222690e-01 1.56208e-13 7.80209e-12 2 2.392623459477237e-01 2.392623459470341e-01 6.89615e-13 5.69864e-12 3 -3.841411953742154e-01 -3.841411953731341e-01 1.08125e-12 4.28058e-12 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -1.925699405392910e+00 -1.925699405393003e+00 9.32587e-14 2.20091e-12 2 -7.741877889991390e-01 -7.741877889985751e-01 5.63882e-13 6.38689e-12 3 1.384832748245080e+00 1.384832748245259e+00 1.78746e-13 2.31393e-12 ----------------------------------------------------------------------------------------------------- 22 Cd 1 1.399124141708584e+00 1.399124141709911e+00 1.32738e-12 1.28300e-11 2 2.314585417279954e+00 2.314585417278589e+00 1.36469e-12 2.25957e-11 3 2.063637479455014e+00 2.063637479452930e+00 2.08455e-12 1.55147e-11 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -5.337952827115831e-01 -5.337952827118740e-01 2.90989e-13 5.32407e-12 2 5.154064842922353e-01 5.154064842925548e-01 3.19411e-13 9.33731e-12 3 -3.145590004907870e-01 -3.145590004910830e-01 2.95985e-13 1.54377e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 -1.097122880478971e-01 -1.097122880476144e-01 2.82691e-13 8.56783e-12 2 1.156742241157251e-01 1.156742241138106e-01 1.91451e-12 1.34120e-11 3 -9.399550536489847e-01 -9.399550536492181e-01 2.33369e-13 2.93776e-12 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -4.147448672791950e-01 -4.147448672822836e-01 3.08864e-12 3.45041e-12 2 -1.222213145944369e+00 -1.222213145943024e+00 1.34581e-12 6.65890e-12 3 -1.675413101870566e-01 -1.675413101900559e-01 2.99927e-12 1.72408e-11 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.481716113770184e-02 1.481716113795723e-02 2.55395e-13 1.04890e-11 2 1.275372387566339e+00 1.275372387565771e+00 5.67990e-13 2.82996e-12 3 -1.363743978265179e+00 -1.363743978266226e+00 1.04783e-12 3.91394e-11 * ----------------------------------------------------------------------------------------------------- 27 Cd 1 8.576103004093580e-01 8.576103004108760e-01 1.51801e-12 1.16988e-11 2 -2.588663906353887e+00 -2.588663906356272e+00 2.38520e-12 2.79199e-11 3 9.794408824071292e-01 9.794408824042561e-01 2.87315e-12 8.18867e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -1.383953424138831e+00 -1.383953424140423e+00 1.59228e-12 2.68607e-12 2 1.042343726440655e+00 1.042343726441176e+00 5.21139e-13 5.58265e-12 3 3.802038880310299e-01 3.802038880302469e-01 7.83040e-13 2.04564e-12 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -1.000740323839216e+00 -1.000740323836868e+00 2.34834e-12 2.41962e-12 2 -1.456948116103826e+00 -1.456948116104184e+00 3.57936e-13 7.88991e-12 3 1.420354732457648e+00 1.420354732456850e+00 7.97806e-13 2.00218e-12 ----------------------------------------------------------------------------------------------------- 30 Cd 1 1.204698153349449e-01 1.204698153367801e-01 1.83524e-12 2.91643e-11 2 9.571586672711025e-01 9.571586672712705e-01 1.67977e-13 3.91179e-11 * 3 -5.343347312369876e-01 -5.343347312372311e-01 2.43472e-13 3.17324e-12 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -2.273377375468042e-01 -2.273377375495494e-01 2.74519e-12 5.32444e-12 2 -1.169706697036145e+00 -1.169706697036469e+00 3.23963e-13 3.16798e-11 3 6.836343673816634e-01 6.836343673822546e-01 5.91194e-13 9.23028e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 9.207868270349180e-01 9.207868270362972e-01 1.37923e-12 4.76286e-13 2 2.364626617215554e-01 2.364626617199182e-01 1.63722e-12 1.34917e-12 3 4.244210607056387e-01 4.244210607055819e-01 5.67324e-14 7.70800e-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 = ----------------------- = 1.09041e-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 -1.340690941461735e+00 5.79536e-14 7.07012e-12 2 -1.025985380464022e+00 -1.025985380462406e+00 1.61648e-12 4.54681e-12 3 -9.345821097521340e-01 -9.345821097540911e-01 1.95710e-12 1.35625e-12 ----------------------------------------------------------------------------------------------------- 2 Hg 1 1.652386662053047e+00 1.652386662051856e+00 1.19038e-12 6.89027e-12 2 1.389000343636117e+00 1.389000343633691e+00 2.42628e-12 4.88831e-12 3 -1.226946272478547e+00 -1.226946272477257e+00 1.29008e-12 7.48224e-12 ----------------------------------------------------------------------------------------------------- 3 Hg 1 1.245248746848260e+00 1.245248746848594e+00 3.33955e-13 9.51283e-12 2 -7.616404797525669e-01 -7.616404797526899e-01 1.23013e-13 2.63456e-12 3 1.301104325823731e+00 1.301104325826172e+00 2.44071e-12 1.21558e-11 ----------------------------------------------------------------------------------------------------- 4 Hg 1 -9.356900952577778e-01 -9.356900952596311e-01 1.85330e-12 4.26870e-12 2 1.052583407489772e+00 1.052583407489402e+00 3.69926e-13 4.55680e-12 3 1.182036301683222e+00 1.182036301682990e+00 2.31370e-13 4.83968e-12 ----------------------------------------------------------------------------------------------------- 5 Hg 1 -1.749535598141091e-02 -1.749535598174985e-02 3.38937e-13 1.75471e-12 2 7.306965255497767e-01 7.306965255496687e-01 1.08025e-13 5.53557e-13 3 7.015553961391587e-01 7.015553961391561e-01 2.66454e-15 8.04901e-12 ----------------------------------------------------------------------------------------------------- 6 Hg 1 -6.449922281925355e-01 -6.449922281922125e-01 3.23075e-13 1.13298e-12 2 -4.503024435835970e-02 -4.503024435803465e-02 3.25052e-13 1.48572e-12 3 2.936765858497298e-01 2.936765858498415e-01 1.11688e-13 4.85512e-12 ----------------------------------------------------------------------------------------------------- 7 Hg 1 -5.078897615187719e-01 -5.078897615191390e-01 3.67151e-13 1.46319e-11 2 2.463576962906392e-01 2.463576962906865e-01 4.73233e-14 1.59386e-12 3 -4.882467335583591e-02 -4.882467335593183e-02 9.59233e-14 3.37441e-12 ----------------------------------------------------------------------------------------------------- 8 Hg 1 5.121931238200151e-01 5.121931238194273e-01 5.87863e-13 2.54718e-12 2 -1.760608965172039e+00 -1.760608965172352e+00 3.13305e-13 8.38818e-12 3 -3.384862344480821e-01 -3.384862344480922e-01 1.01030e-14 5.95046e-12 ----------------------------------------------------------------------------------------------------- 9 Hg 1 9.146420330130436e-02 9.146420330078410e-02 5.20264e-13 2.09208e-13 2 -4.575430616231816e-01 -4.575430616235330e-01 3.51386e-13 7.58615e-13 3 5.106326750071988e-01 5.106326750074237e-01 2.24931e-13 1.83054e-12 ----------------------------------------------------------------------------------------------------- 10 Hg 1 -3.099673128883235e-01 -3.099673128882522e-01 7.12763e-14 1.68099e-12 2 1.387325746524662e+00 1.387325746524341e+00 3.21076e-13 2.65010e-12 3 -8.578392807165894e-01 -8.578392807166390e-01 4.95159e-14 3.41094e-12 ----------------------------------------------------------------------------------------------------- 11 Hg 1 -3.149153054140342e+00 -3.149153054139610e+00 7.32303e-13 1.53904e-11 2 -1.857979912881540e+00 -1.857979912881512e+00 2.81997e-14 5.89662e-12 3 2.216967537195790e+00 2.216967537193403e+00 2.38609e-12 1.14428e-11 ----------------------------------------------------------------------------------------------------- 12 Hg 1 2.133746054360059e-01 2.133746054363894e-01 3.83471e-13 1.06573e-12 2 6.296647456376164e-02 6.296647456357829e-02 1.83353e-13 1.97016e-12 3 -4.995438433697894e-01 -4.995438433701543e-01 3.64986e-13 2.62135e-12 ----------------------------------------------------------------------------------------------------- 13 Hg 1 5.911732080515667e-01 5.911732080510512e-01 5.15477e-13 3.26494e-12 2 -1.534546282819304e+00 -1.534546282817541e+00 1.76326e-12 8.55960e-12 3 -2.113190207427762e+00 -2.113190207425198e+00 2.56417e-12 1.53779e-11 ----------------------------------------------------------------------------------------------------- 14 Hg 1 9.149397026171193e-01 9.149397026167281e-01 3.91243e-13 1.08813e-12 2 9.419601739628856e-01 9.419601739635736e-01 6.88005e-13 2.66387e-12 3 -8.853016648781875e-04 -8.853016644714277e-04 4.06760e-13 3.91582e-12 ----------------------------------------------------------------------------------------------------- 15 Hg 1 1.122189344029614e+00 1.122189344029624e+00 9.54792e-15 3.99458e-12 2 -7.365329548356608e-01 -7.365329548349784e-01 6.82454e-13 8.13183e-12 3 -1.195869183425295e+00 -1.195869183424124e+00 1.17084e-12 7.61879e-12 ----------------------------------------------------------------------------------------------------- 16 Hg 1 1.175495564927433e+00 1.175495564928882e+00 1.44884e-12 2.52354e-12 2 2.109443492347015e+00 2.109443492345471e+00 1.54410e-12 9.17488e-13 3 9.602253951096210e-02 9.602253951099519e-02 3.30985e-14 2.35043e-12 ----------------------------------------------------------------------------------------------------- 17 Hg 1 5.746702232530595e-01 5.746702232534934e-01 4.33875e-13 1.30312e-11 2 5.746302272255048e-01 5.746302272251973e-01 3.07532e-13 5.14111e-12 3 3.721255825855144e-02 3.721255825888560e-02 3.34156e-13 1.18270e-12 ----------------------------------------------------------------------------------------------------- 18 Hg 1 -3.654225101990574e+00 -3.654225101989574e+00 1.00009e-12 3.58780e-12 2 -2.250709083343985e-01 -2.250709083343734e-01 2.51466e-14 5.06892e-12 3 -4.649473935989710e+00 -4.649473935983257e+00 6.45350e-12 1.43583e-11 ----------------------------------------------------------------------------------------------------- 19 Hg 1 -9.515904649179994e-01 -9.515904649173849e-01 6.14508e-13 5.15976e-12 2 -5.721510450142125e-01 -5.721510450147482e-01 5.35683e-13 6.68465e-12 3 4.608116745856334e-01 4.608116745861478e-01 5.14422e-13 2.42284e-12 ----------------------------------------------------------------------------------------------------- 20 Hg 1 -7.823112977012835e-01 -7.823112977018557e-01 5.72209e-13 2.88203e-12 2 -1.425523359236364e+00 -1.425523359235596e+00 7.67386e-13 2.17915e-12 3 9.150557174751645e-01 9.150557174752622e-01 9.76996e-14 5.95513e-12 ----------------------------------------------------------------------------------------------------- 21 Hg 1 4.036212633852258e-01 4.036212633856357e-01 4.09894e-13 3.85914e-12 2 -1.529932815522635e+00 -1.529932815521105e+00 1.53011e-12 7.65987e-12 3 -1.851484957577328e+00 -1.851484957576656e+00 6.71907e-13 2.61979e-11 * ----------------------------------------------------------------------------------------------------- 22 Hg 1 1.382041560907015e+00 1.382041560907507e+00 4.91829e-13 5.35727e-12 2 -8.278515922195414e-01 -8.278515922190270e-01 5.14366e-13 6.92890e-12 3 -2.444322088925320e+00 -2.444322088923132e+00 2.18803e-12 6.01208e-12 ----------------------------------------------------------------------------------------------------- 23 Hg 1 4.703132703131361e-01 4.703132703134412e-01 3.05089e-13 3.33411e-12 2 -9.949440974026915e-01 -9.949440974029192e-01 2.27707e-13 1.04328e-12 3 1.341507118444434e+00 1.341507118444289e+00 1.45439e-13 2.55485e-12 ----------------------------------------------------------------------------------------------------- 24 Hg 1 2.448656851325526e+00 2.448656851327075e+00 1.54898e-12 4.76730e-12 2 -1.524292953410157e+00 -1.524292953411887e+00 1.72951e-12 1.27998e-11 3 4.945016351136086e+00 4.945016351134986e+00 1.10045e-12 7.11875e-12 ----------------------------------------------------------------------------------------------------- 25 Hg 1 -1.302250177023097e+00 -1.302250177022395e+00 7.01883e-13 6.65001e-12 2 -1.727577150465103e+00 -1.727577150465627e+00 5.23803e-13 3.51963e-12 3 -3.152415790684646e+00 -3.152415790683624e+00 1.02185e-12 2.63438e-11 * ----------------------------------------------------------------------------------------------------- 26 Hg 1 1.130535562949083e+00 1.130535562947753e+00 1.33027e-12 1.24594e-11 2 1.331927708289425e+00 1.331927708289394e+00 3.08642e-14 6.96199e-12 3 -1.584570538584350e+00 -1.584570538585114e+00 7.64055e-13 3.83715e-12 ----------------------------------------------------------------------------------------------------- 27 Hg 1 9.700090738824579e-01 9.700090738823173e-01 1.40665e-13 3.95084e-12 2 3.407833338521740e-01 3.407833338519525e-01 2.21489e-13 2.92671e-12 3 2.527973770054414e+00 2.527973770054569e+00 1.54987e-13 5.45342e-13 ----------------------------------------------------------------------------------------------------- 28 Hg 1 -1.304226115456934e+00 -1.304226115454374e+00 2.56017e-12 4.64606e-12 2 2.502658549482103e+00 2.502658549481333e+00 7.70051e-13 7.78932e-12 3 2.485172671151826e+00 2.485172671148611e+00 3.21521e-12 3.82827e-11 * ----------------------------------------------------------------------------------------------------- 29 Hg 1 -2.177903613263418e+00 -2.177903613262971e+00 4.47198e-13 1.43130e-12 2 1.495062755322527e+00 1.495062755322243e+00 2.83773e-13 2.17515e-12 3 -8.521592199289897e-01 -8.521592199293060e-01 3.16303e-13 2.25353e-12 ----------------------------------------------------------------------------------------------------- 30 Hg 1 7.409758403034270e-01 7.409758403032539e-01 1.73084e-13 2.49401e-12 2 1.040963839929594e+00 1.040963839930646e+00 1.05249e-12 5.95946e-12 3 3.133150967684055e-01 3.133150967678751e-01 5.30409e-13 1.84841e-12 ----------------------------------------------------------------------------------------------------- 31 Hg 1 2.217280309685218e+00 2.217280309684023e+00 1.19504e-12 1.47193e-11 2 1.192705200561485e+00 1.192705200560899e+00 5.85754e-13 6.93401e-12 3 2.353537326035748e+00 2.353537326036904e+00 1.15552e-12 6.88472e-12 ----------------------------------------------------------------------------------------------------- 32 Hg 1 -7.781835972943724e-01 -7.781835972932383e-01 1.13409e-12 4.58078e-12 2 6.081457284843368e-01 6.081457284851650e-01 8.28226e-13 1.52722e-12 3 6.899599320920159e-02 6.899599320995525e-02 7.53661e-13 5.80928e-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 = ----------------------- = 4.59459e-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 1.792090680484947e-02 1.792090680475018e-02 9.92852e-14 2.76663e-12 2 4.356716872134644e-01 4.356716872140146e-01 5.50171e-13 2.77733e-12 3 9.227807044110137e-02 9.227807044121926e-02 1.17892e-13 1.56442e-11 ----------------------------------------------------------------------------------------------------- 2 S 1 2.235202118880632e+00 2.235202118880809e+00 1.76748e-13 1.34199e-11 2 -1.138751650058923e+00 -1.138751650058828e+00 9.57012e-14 7.78178e-12 3 -1.304167928681671e+00 -1.304167928681566e+00 1.05693e-13 9.85212e-12 ----------------------------------------------------------------------------------------------------- 3 S 1 7.217221104299032e-01 7.217221104311345e-01 1.23135e-12 1.94826e-11 2 2.444900734212190e-01 2.444900734190742e-01 2.14481e-12 1.26334e-11 3 1.994795731230196e+00 1.994795731227403e+00 2.79332e-12 1.93119e-11 ----------------------------------------------------------------------------------------------------- 4 S 1 -2.007847435261335e+00 -2.007847435262564e+00 1.22879e-12 2.84039e-11 2 -3.240428726884462e+00 -3.240428726884308e+00 1.54543e-13 1.23417e-11 3 1.495915864502596e+00 1.495915864502491e+00 1.05027e-13 1.79938e-11 ----------------------------------------------------------------------------------------------------- 5 S 1 3.948161649685117e-01 3.948161649672904e-01 1.22125e-12 3.06833e-11 2 2.025744106972644e+00 2.025744106973114e+00 4.70290e-13 6.66089e-12 3 1.901080000714998e+00 1.901080000714803e+00 1.94955e-13 1.03115e-11 ----------------------------------------------------------------------------------------------------- 6 S 1 6.811392362144981e-01 6.811392362128450e-01 1.65312e-12 3.97705e-11 2 -2.015439945476535e+00 -2.015439945469612e+00 6.92291e-12 8.00000e-11 3 3.059919663566559e-01 3.059919663583676e-01 1.71163e-12 5.62644e-12 ----------------------------------------------------------------------------------------------------- 7 S 1 1.121645789112858e+00 1.121645789109421e+00 3.43703e-12 4.24030e-11 2 -4.608232796381429e-01 -4.608232796374568e-01 6.86062e-13 2.78377e-11 3 -3.136295903245903e+00 -3.136295903243792e+00 2.11164e-12 9.62785e-13 ----------------------------------------------------------------------------------------------------- 8 S 1 -2.071913457139183e+00 -2.071913457144034e+00 4.85123e-12 1.40283e-11 2 -1.354247919295752e+00 -1.354247919293568e+00 2.18314e-12 2.29736e-11 3 6.189305301518968e-01 6.189305301532507e-01 1.35392e-12 2.17849e-11 ----------------------------------------------------------------------------------------------------- 9 S 1 -2.612930535343831e+00 -2.612930535342786e+00 1.04494e-12 3.39360e-11 2 -2.990901594912740e-01 -2.990901594911677e-01 1.06359e-13 1.16662e-11 3 -2.127182384967996e+00 -2.127182384968528e+00 5.32463e-13 3.84803e-12 ----------------------------------------------------------------------------------------------------- 10 S 1 2.557112287309287e+00 2.557112287315344e+00 6.05738e-12 4.61196e-11 2 9.651653484543055e-01 9.651653484517360e-01 2.56950e-12 1.44644e-11 3 3.264302484479690e-01 3.264302484491159e-01 1.14692e-12 7.59548e-12 ----------------------------------------------------------------------------------------------------- 11 S 1 3.029434369895792e+00 3.029434369898648e+00 2.85594e-12 1.59948e-11 2 1.283254073158525e+00 1.283254073170439e+00 1.19142e-11 3.84788e-11 3 1.455814266211163e+00 1.455814266217272e+00 6.10911e-12 1.57482e-10 * ----------------------------------------------------------------------------------------------------- 12 S 1 -1.134783076694268e+00 -1.134783076687942e+00 6.32561e-12 7.17315e-12 2 1.878490546747426e-01 1.878490546781980e-01 3.45549e-12 1.83330e-11 3 3.191957175844805e-01 3.191957175821227e-01 2.35778e-12 1.62281e-12 ----------------------------------------------------------------------------------------------------- 13 S 1 -1.293608876799761e+00 -1.293608876799385e+00 3.76144e-13 2.43874e-11 2 3.815746895986878e+00 3.815746895989520e+00 2.64189e-12 4.65099e-11 3 -1.385633960854127e+00 -1.385633960853140e+00 9.87210e-13 6.54318e-10 * ----------------------------------------------------------------------------------------------------- 14 S 1 -1.633791182285139e+00 -1.633791182288570e+00 3.43126e-12 6.63669e-12 2 -1.938652639242394e+00 -1.938652639243561e+00 1.16684e-12 1.29627e-10 * 3 1.999205073690306e+00 1.999205073694270e+00 3.96416e-12 1.72342e-11 ----------------------------------------------------------------------------------------------------- 15 S 1 -5.234403242940407e-01 -5.234403242964153e-01 2.37455e-12 1.28219e-11 2 2.367773239123560e+00 2.367773239123050e+00 5.09370e-13 4.66307e-11 3 1.584977696575956e+00 1.584977696575391e+00 5.64881e-13 2.67977e-11 ----------------------------------------------------------------------------------------------------- 16 S 1 1.636184199005365e+00 1.636184198997571e+00 7.79354e-12 1.31752e-11 2 -1.365464567568813e+00 -1.365464567568515e+00 2.98206e-13 3.99301e-11 3 -1.729202889431193e+00 -1.729202889432278e+00 1.08491e-12 2.10292e-11 ----------------------------------------------------------------------------------------------------- 17 S 1 2.411790471127192e+00 2.411790471124717e+00 2.47535e-12 2.63096e-11 2 2.658619036627871e+00 2.658619036627186e+00 6.85674e-13 3.45803e-11 3 5.674577379007966e-02 5.674577379017715e-02 9.74845e-14 6.00628e-12 ----------------------------------------------------------------------------------------------------- 18 S 1 -2.021724872045355e+00 -2.021724872041321e+00 4.03455e-12 1.14904e-10 * 2 -3.739035779933975e+00 -3.739035779931635e+00 2.33991e-12 1.44142e-11 3 -3.286393178895259e+00 -3.286393178889611e+00 5.64748e-12 4.92273e-12 ----------------------------------------------------------------------------------------------------- 19 S 1 -1.132124237855447e+00 -1.132124237856756e+00 1.30873e-12 2.89413e-12 2 -3.960451700029029e-01 -3.960451700012602e-01 1.64269e-12 2.48112e-11 3 -1.293902881593506e+00 -1.293902881594490e+00 9.84324e-13 2.47757e-12 ----------------------------------------------------------------------------------------------------- 20 S 1 1.397032534809481e+00 1.397032534809921e+00 4.39204e-13 1.35414e-11 2 -2.840736135035072e-01 -2.840736135036294e-01 1.22125e-13 3.02765e-11 3 -2.001539849920417e+00 -2.001539849919643e+00 7.74492e-13 3.15477e-11 ----------------------------------------------------------------------------------------------------- 21 S 1 -3.035024153803919e+00 -3.035024153805352e+00 1.43263e-12 1.72289e-11 2 1.911980893340411e-01 1.911980893360033e-01 1.96221e-12 8.12402e-11 3 2.288528906754833e+00 2.288528906756263e+00 1.42952e-12 2.57190e-11 ----------------------------------------------------------------------------------------------------- 22 S 1 1.862056966028662e+00 1.862056966027181e+00 1.48104e-12 1.21292e-11 2 9.973888514373769e-01 9.973888514395132e-01 2.13629e-12 4.00256e-11 3 -9.791542208163946e-01 -9.791542208121059e-01 4.28868e-12 1.29972e-11 ----------------------------------------------------------------------------------------------------- 23 S 1 -9.862298057825395e-01 -9.862298057796374e-01 2.90212e-12 7.53220e-12 2 -2.428262779225086e-01 -2.428262779239711e-01 1.46247e-12 9.37769e-12 3 -3.074490030678532e-01 -3.074490030666511e-01 1.20215e-12 1.44092e-11 ----------------------------------------------------------------------------------------------------- 24 S 1 1.159659035327348e+00 1.159659035332356e+00 5.00866e-12 1.10529e-11 2 -3.167096599851850e+00 -3.167096599853186e+00 1.33538e-12 1.27333e-10 * 3 3.837487405870591e+00 3.837487405871308e+00 7.16760e-13 7.32867e-11 ----------------------------------------------------------------------------------------------------- 25 S 1 -8.671141781910895e-01 -8.671141781934704e-01 2.38087e-12 5.23948e-12 2 9.548275494879991e-01 9.548275494978424e-01 9.84335e-12 1.41946e-11 3 1.429135762553245e+00 1.429135762550144e+00 3.10196e-12 2.23359e-11 ----------------------------------------------------------------------------------------------------- 26 S 1 -5.579087022765981e-01 -5.579087022763507e-01 2.47358e-13 6.01152e-12 2 1.166624182048617e+00 1.166624182044439e+00 4.17733e-12 2.36080e-11 3 1.263162979044031e+00 1.263162979039298e+00 4.73288e-12 1.36853e-11 ----------------------------------------------------------------------------------------------------- 27 S 1 -2.268722404381623e+00 -2.268722404376990e+00 4.63318e-12 1.37570e-11 2 2.434433375729057e+00 2.434433375731108e+00 2.05080e-12 4.52736e-11 3 2.172764295597900e+00 2.172764295598709e+00 8.08242e-13 1.34834e-11 ----------------------------------------------------------------------------------------------------- 28 S 1 1.301134828986400e+00 1.301134828982189e+00 4.21152e-12 1.67257e-11 2 -1.122378493126470e+00 -1.122378493129833e+00 3.36220e-12 4.13813e-11 3 -9.323780379577040e-01 -9.323780379558391e-01 1.86495e-12 3.32232e-11 ----------------------------------------------------------------------------------------------------- 29 S 1 2.441054099027261e+00 2.441054099027284e+00 2.30926e-14 2.05481e-10 * 2 2.286485034902779e+00 2.286485034899916e+00 2.86304e-12 2.10179e-11 3 -3.644602144113025e+00 -3.644602144113576e+00 5.51115e-13 5.08358e-11 ----------------------------------------------------------------------------------------------------- 30 S 1 -2.679040971560847e+00 -2.679040971562213e+00 1.36602e-12 2.23608e-11 2 -2.524087752609848e+00 -2.524087752611212e+00 1.36380e-12 1.81299e-11 3 -1.399998597337232e-01 -1.399998597336830e-01 4.02178e-14 4.89903e-12 ----------------------------------------------------------------------------------------------------- 31 S 1 1.000671188946643e+00 1.000671188947192e+00 5.48672e-13 1.13807e-11 2 2.154161813131396e+00 2.154161813132520e+00 1.12399e-12 1.57394e-11 3 -8.012348193693145e-02 -8.012348193607843e-02 8.53012e-13 1.84832e-11 ----------------------------------------------------------------------------------------------------- 32 S 1 8.576279068402994e-01 8.576279068405045e-01 2.05058e-13 2.24881e-11 2 -8.809898370971116e-01 -8.809898370929257e-01 4.18598e-12 8.34188e-12 3 -7.944145643022942e-01 -7.944145642972765e-01 5.01765e-12 1.33965e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 1.83950e-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 1.256193617419003e+00 3.73301e-12 6.30962e-12 2 1.484093157983555e+00 1.484093157981712e+00 1.84341e-12 2.84506e-12 3 1.199722821802635e+00 1.199722821803157e+00 5.21139e-13 1.93170e-11 ----------------------------------------------------------------------------------------------------- 2 Se 1 -6.989937281400794e-01 -6.989937281404629e-01 3.83471e-13 1.87828e-12 2 7.070073431073793e-01 7.070073431082723e-01 8.92952e-13 8.22786e-13 3 1.472331701969820e+00 1.472331701971587e+00 1.76703e-12 2.91811e-11 ----------------------------------------------------------------------------------------------------- 3 Se 1 -1.193894108141179e+00 -1.193894108141413e+00 2.33147e-13 4.03433e-12 2 -1.765411590838181e+00 -1.765411590835968e+00 2.21245e-12 2.56994e-11 3 -3.351758719968910e+00 -3.351758719968566e+00 3.43725e-13 1.09655e-11 ----------------------------------------------------------------------------------------------------- 4 Se 1 1.623162007504278e+00 1.623162007505777e+00 1.49902e-12 1.60760e-12 2 6.196032156711085e-01 6.196032156708371e-01 2.71450e-13 1.45293e-11 3 -6.035857698181540e-01 -6.035857698178887e-01 2.65343e-13 1.13656e-11 ----------------------------------------------------------------------------------------------------- 5 Se 1 7.271582314584282e-01 7.271582314584284e-01 2.22045e-16 1.93867e-12 2 1.541746524177815e+00 1.541746524176641e+00 1.17484e-12 2.94920e-12 3 1.495349121234925e+00 1.495349121235285e+00 3.60600e-13 6.33671e-12 ----------------------------------------------------------------------------------------------------- 6 Se 1 -1.783635835653800e+00 -1.783635835653190e+00 6.10179e-13 5.52602e-12 2 6.818445561859691e-01 6.818445561862565e-01 2.87437e-13 4.32054e-12 3 7.849294040593817e-01 7.849294040619035e-01 2.52176e-12 1.18423e-11 ----------------------------------------------------------------------------------------------------- 7 Se 1 -1.103067596193746e+00 -1.103067596193131e+00 6.15064e-13 4.18554e-12 2 1.559430763590484e-01 1.559430763615156e-01 2.46722e-12 9.16403e-12 3 3.221248590881068e-01 3.221248590893498e-01 1.24301e-12 8.40811e-12 ----------------------------------------------------------------------------------------------------- 8 Se 1 1.577871639742528e+00 1.577871639745265e+00 2.73714e-12 2.09728e-11 2 2.398117512817651e+00 2.398117512820267e+00 2.61657e-12 7.38476e-12 3 -2.469469242351722e+00 -2.469469242354890e+00 3.16769e-12 4.04836e-11 ----------------------------------------------------------------------------------------------------- 9 Se 1 5.209876227410219e-01 5.209876227394712e-01 1.55076e-12 1.22293e-11 2 -1.370131442257631e+00 -1.370131442260001e+00 2.36944e-12 1.88387e-11 3 1.099766922488187e+00 1.099766922488446e+00 2.59348e-13 2.18892e-11 ----------------------------------------------------------------------------------------------------- 10 Se 1 9.634816323584787e-01 9.634816323598915e-01 1.41276e-12 5.44864e-12 2 -8.405840724068953e-01 -8.405840724099207e-01 3.02547e-12 6.26466e-12 3 1.286512505545564e+00 1.286512505542169e+00 3.39484e-12 6.27320e-12 ----------------------------------------------------------------------------------------------------- 11 Se 1 -1.775996721159878e+00 -1.775996721163799e+00 3.92175e-12 2.94014e-11 2 -9.394186332301305e-01 -9.394186332259294e-01 4.20108e-12 3.08112e-11 3 3.840107175189057e-01 3.840107175214959e-01 2.59021e-12 8.18845e-12 ----------------------------------------------------------------------------------------------------- 12 Se 1 1.389900454067993e+00 1.389900454061300e+00 6.69309e-12 5.43953e-10 * 2 -1.481444399848450e+00 -1.481444399845239e+00 3.21054e-12 3.08331e-12 3 7.585108159004367e-01 7.585108158879852e-01 1.24515e-11 2.31023e-11 ----------------------------------------------------------------------------------------------------- 13 Se 1 5.486988402337909e-01 5.486988402326768e-01 1.11411e-12 2.11027e-11 2 3.532411354604462e-01 3.532411354591211e-01 1.32505e-12 5.64315e-11 3 9.189747542511079e-01 9.189747542523096e-01 1.20171e-12 3.87368e-12 ----------------------------------------------------------------------------------------------------- 14 Se 1 -1.260647432066710e+00 -1.260647432068552e+00 1.84230e-12 1.24176e-11 2 -1.439182983109289e+00 -1.439182983108775e+00 5.13367e-13 6.56430e-12 3 1.246622383816950e+00 1.246622383818165e+00 1.21458e-12 1.60445e-11 ----------------------------------------------------------------------------------------------------- 15 Se 1 -1.267879363843114e+00 -1.267879363845043e+00 1.92935e-12 1.01559e-11 2 -3.640450972002817e-01 -3.640450971985225e-01 1.75926e-12 1.65514e-11 3 -5.816674555019520e-01 -5.816674555015662e-01 3.85803e-13 7.56362e-12 ----------------------------------------------------------------------------------------------------- 16 Se 1 6.296590098823783e-01 6.296590098843161e-01 1.93778e-12 4.20997e-12 2 2.497691631945063e-02 2.497691632054236e-02 1.09173e-12 1.13326e-10 * 3 -1.969820865670793e+00 -1.969820865671794e+00 1.00120e-12 9.58127e-11 ----------------------------------------------------------------------------------------------------- 17 Se 1 -7.489238456872124e-01 -7.489238456903324e-01 3.12006e-12 2.75647e-11 2 3.634262209597277e-01 3.634262209590211e-01 7.06546e-13 7.67988e-11 3 1.195278752070509e+00 1.195278752069682e+00 8.27782e-13 2.14522e-11 ----------------------------------------------------------------------------------------------------- 18 Se 1 -1.067037696437851e+00 -1.067037696440866e+00 3.01492e-12 3.46783e-11 2 4.739166550806709e+00 4.739166550800734e+00 5.97478e-12 7.95435e-11 3 2.845374705575527e+00 2.845374705573277e+00 2.24976e-12 2.11555e-11 ----------------------------------------------------------------------------------------------------- 19 Se 1 -1.652469922139668e-01 -1.652469922109963e-01 2.97048e-12 5.71537e-12 2 1.747212026138007e+00 1.747212026139424e+00 1.41620e-12 1.26110e-11 3 -1.842749808769203e+00 -1.842749808770664e+00 1.46017e-12 3.62910e-11 ----------------------------------------------------------------------------------------------------- 20 Se 1 2.405174746117867e+00 2.405174746118822e+00 9.55680e-13 2.57789e-11 2 3.810660749855274e-01 3.810660749882173e-01 2.68996e-12 1.65471e-11 3 -2.188256430788367e+00 -2.188256430787832e+00 5.34683e-13 8.12284e-12 ----------------------------------------------------------------------------------------------------- 21 Se 1 1.620145120130958e+00 1.620145120131185e+00 2.27596e-13 6.74349e-12 2 -2.219698016037825e+00 -2.219698016038040e+00 2.15383e-13 2.03175e-11 3 2.626574331194669e+00 2.626574331194556e+00 1.13687e-13 9.77929e-12 ----------------------------------------------------------------------------------------------------- 22 Se 1 1.693482691338333e-01 1.693482691327259e-01 1.10734e-12 2.82543e-11 2 4.792882035705774e-01 4.792882035709634e-01 3.86025e-13 3.22870e-11 3 -2.583749218071843e-01 -2.583749218035720e-01 3.61228e-12 2.25486e-11 ----------------------------------------------------------------------------------------------------- 23 Se 1 -4.841077008422616e-01 -4.841077008426867e-01 4.25104e-13 4.87582e-12 2 6.220723931642439e-01 6.220723931637142e-01 5.29687e-13 2.51077e-12 3 -9.377904211892222e-01 -9.377904211895792e-01 3.57048e-13 3.72983e-11 ----------------------------------------------------------------------------------------------------- 24 Se 1 -1.694014116542497e+00 -1.694014116537042e+00 5.45453e-12 4.19578e-11 2 8.340201940361876e-02 8.340201940236978e-02 1.24897e-12 3.86083e-12 3 -5.989613846031393e-01 -5.989613846058555e-01 2.71616e-12 1.18171e-10 * ----------------------------------------------------------------------------------------------------- 25 Se 1 2.441688001808682e+00 2.441688001810636e+00 1.95444e-12 2.70672e-12 2 6.794445803842720e-01 6.794445803865971e-01 2.32503e-12 6.79383e-11 3 5.351870366702760e-01 5.351870366709586e-01 6.82565e-13 7.72793e-12 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.811720998120810e+00 -1.811720998121527e+00 7.16982e-13 1.28224e-11 2 -1.096213505095001e+00 -1.096213505096592e+00 1.59073e-12 3.89908e-11 3 1.482548642649110e+00 1.482548642651142e+00 2.03215e-12 2.56144e-11 ----------------------------------------------------------------------------------------------------- 27 Se 1 1.410095188405688e-01 1.410095188422551e-01 1.68635e-12 3.24793e-11 2 -5.468892149090700e-02 -5.468892149141286e-02 5.05852e-13 2.10929e-11 3 -2.392422089296959e+00 -2.392422089303364e+00 6.40421e-12 3.17781e-11 ----------------------------------------------------------------------------------------------------- 28 Se 1 1.059974650596106e+00 1.059974650595203e+00 9.02833e-13 2.54483e-11 2 -1.475325130648899e+00 -1.475325130649230e+00 3.31069e-13 3.30400e-11 3 -1.645426657829809e+00 -1.645426657830712e+00 9.03499e-13 7.66387e-12 ----------------------------------------------------------------------------------------------------- 29 Se 1 -2.470932691994931e-01 -2.470932692027081e-01 3.21496e-12 2.14420e-10 * 2 -2.225516738027980e+00 -2.225516738027727e+00 2.52687e-13 1.29119e-10 * 3 1.686627895462297e+00 1.686627895463478e+00 1.18061e-12 4.17946e-11 ----------------------------------------------------------------------------------------------------- 30 Se 1 -7.908103231356135e-01 -7.908103231399304e-01 4.31688e-12 1.27734e-11 2 -1.693232789478180e-01 -1.693232789489437e-01 1.12568e-12 1.60050e-11 3 1.606476417779162e-01 1.606476417773431e-01 5.73069e-13 7.91467e-12 ----------------------------------------------------------------------------------------------------- 31 Se 1 -3.979471970509414e-01 -3.979471970494796e-01 1.46183e-12 8.26972e-12 2 1.977579819339805e-01 1.977579819296543e-01 4.32623e-12 1.99563e-11 3 -5.778945969578333e-01 -5.778945969594177e-01 1.58440e-12 3.45620e-11 ----------------------------------------------------------------------------------------------------- 32 Se 1 -5.834364376104946e-01 -5.834364376117537e-01 1.25910e-12 1.76856e-11 2 -1.818425680289801e+00 -1.818425680297023e+00 7.22200e-12 3.31095e-11 3 -2.082916648523081e+00 -2.082916648520599e+00 2.48201e-12 8.88623e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 2.18764e-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 6.651721691439126e-01 6.651721691449111e-01 9.98424e-13 1.17817e-12 2 1.069584860384439e+00 1.069584860384149e+00 2.89546e-13 5.17053e-12 3 5.250400978988914e-01 5.250400978991829e-01 2.91545e-13 8.34000e-13 ----------------------------------------------------------------------------------------------------- 2 Te 1 8.403894702955056e-02 8.403894703021661e-02 6.66051e-13 7.44757e-12 2 2.517870626531367e-01 2.517870626534995e-01 3.62821e-13 4.57034e-12 3 1.695604547919577e+00 1.695604547919524e+00 5.32907e-14 1.18119e-11 ----------------------------------------------------------------------------------------------------- 3 Te 1 -5.058840585996602e-02 -5.058840586110876e-02 1.14274e-12 2.89788e-12 2 1.551291424214227e+00 1.551291424210252e+00 3.97460e-12 6.06359e-12 3 3.292363761991772e-01 3.292363761965291e-01 2.64805e-12 3.39268e-12 ----------------------------------------------------------------------------------------------------- 4 Te 1 -8.490079020993370e-02 -8.490079021074756e-02 8.13863e-13 1.91807e-11 2 -1.321047520240611e+00 -1.321047520240209e+00 4.02567e-13 1.17730e-11 3 -1.733223687051011e+00 -1.733223687053757e+00 2.74580e-12 8.49232e-12 ----------------------------------------------------------------------------------------------------- 5 Te 1 8.007728102523926e-02 8.007728102629776e-02 1.05850e-12 3.77821e-12 2 1.173629088744811e+00 1.173629088745428e+00 6.17728e-13 4.53351e-11 3 1.455994264822618e+00 1.455994264821521e+00 1.09668e-12 3.80749e-11 ----------------------------------------------------------------------------------------------------- 6 Te 1 -1.678838183666167e+00 -1.678838183666236e+00 6.92779e-14 6.65623e-12 2 5.944499627627557e-02 5.944499627623621e-02 3.93574e-14 7.01674e-12 3 1.460990212385836e+00 1.460990212385875e+00 3.90799e-14 6.25477e-12 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.163088272837914e+00 -1.163088272839497e+00 1.58340e-12 3.83560e-12 2 1.397694206079124e+00 1.397694206078967e+00 1.56986e-13 1.14990e-11 3 -3.389475165968382e-01 -3.389475165978586e-01 1.02041e-12 9.49985e-12 ----------------------------------------------------------------------------------------------------- 8 Te 1 3.837033641298236e-02 3.837033641194259e-02 1.03977e-12 4.51722e-11 2 -1.824924579815708e+00 -1.824924579814997e+00 7.11431e-13 1.29092e-11 3 -9.394251161021070e-01 -9.394251161048806e-01 2.77356e-12 1.95521e-12 ----------------------------------------------------------------------------------------------------- 9 Te 1 9.763077298689798e-01 9.763077298688098e-01 1.70086e-13 1.13322e-10 * 2 -1.770027571561702e+00 -1.770027571562346e+00 6.44818e-13 1.42086e-11 3 3.637960162844368e-01 3.637960162860296e-01 1.59278e-12 3.84925e-12 ----------------------------------------------------------------------------------------------------- 10 Te 1 1.168466174460233e+00 1.168466174460592e+00 3.59268e-13 1.27733e-11 2 -9.394720899575197e-01 -9.394720899577125e-01 1.92735e-13 4.29375e-11 3 3.647956687661765e-01 3.647956687666163e-01 4.39759e-13 5.70277e-12 ----------------------------------------------------------------------------------------------------- 11 Te 1 -1.561333718617588e+00 -1.561333718615652e+00 1.93667e-12 5.24314e-12 2 1.262766271475091e+00 1.262766271476004e+00 9.13047e-13 7.93565e-12 3 -2.554475241676289e+00 -2.554475241679189e+00 2.89990e-12 2.01719e-11 ----------------------------------------------------------------------------------------------------- 12 Te 1 2.617270037237384e-01 2.617270037243778e-01 6.39433e-13 8.18717e-12 2 -5.146851155678506e-01 -5.146851155663914e-01 1.45917e-12 5.93848e-11 3 1.332513025789860e+00 1.332513025786661e+00 3.19922e-12 2.36697e-11 ----------------------------------------------------------------------------------------------------- 13 Te 1 1.298264375370872e-01 1.298264375366753e-01 4.11920e-13 1.00417e-11 2 -6.662555948111952e-02 -6.662555948161739e-02 4.97866e-13 1.13167e-11 3 1.248670706638193e+00 1.248670706638690e+00 4.96048e-13 1.34550e-11 ----------------------------------------------------------------------------------------------------- 14 Te 1 -1.311899569334039e+00 -1.311899569333799e+00 2.39808e-13 5.56599e-12 2 -1.322489960612876e+00 -1.322489960612689e+00 1.87406e-13 1.00751e-11 3 1.147221448595658e+00 1.147221448596346e+00 6.87894e-13 1.88198e-11 ----------------------------------------------------------------------------------------------------- 15 Te 1 1.901393900019259e+00 1.901393900015130e+00 4.12892e-12 8.30003e-13 2 -1.331590953278622e+00 -1.331590953279261e+00 6.39044e-13 2.20077e-11 3 -2.267676895561077e+00 -2.267676895559300e+00 1.77636e-12 7.03348e-12 ----------------------------------------------------------------------------------------------------- 16 Te 1 -7.886799445460936e-01 -7.886799445469528e-01 8.59202e-13 5.14483e-10 * 2 2.463530907119043e+00 2.463530907118952e+00 9.19265e-14 1.49352e-11 3 -2.419548976213541e+00 -2.419548976214007e+00 4.66294e-13 3.74794e-11 ----------------------------------------------------------------------------------------------------- 17 Te 1 1.210301615667786e+00 1.210301615668024e+00 2.37810e-13 9.21929e-12 2 1.549758065383537e+00 1.549758065382229e+00 1.30806e-12 1.88551e-11 3 1.028867507513339e-01 1.028867507502134e-01 1.12048e-12 9.65766e-12 ----------------------------------------------------------------------------------------------------- 18 Te 1 1.036886792147468e+00 1.036886792145246e+00 2.22111e-12 1.09865e-11 2 -1.391031482453426e+00 -1.391031482459106e+00 5.67990e-12 3.35481e-11 3 2.037918638815190e+00 2.037918638801157e+00 1.40328e-11 1.61235e-11 ----------------------------------------------------------------------------------------------------- 19 Te 1 -4.639828372396877e-01 -4.639828372375139e-01 2.17376e-12 9.29334e-12 2 1.137631666225074e+00 1.137631666223633e+00 1.44063e-12 1.49365e-11 3 -1.030339514539249e+00 -1.030339514540673e+00 1.42442e-12 1.23446e-11 ----------------------------------------------------------------------------------------------------- 20 Te 1 1.696707010729773e+00 1.696707010728037e+00 1.73661e-12 6.09890e-12 2 -4.666145352589196e-01 -4.666145352609599e-01 2.04031e-12 1.01299e-11 3 -1.081425803192274e+00 -1.081425803194072e+00 1.79790e-12 1.51235e-12 ----------------------------------------------------------------------------------------------------- 21 Te 1 7.140593157322648e-01 7.140593157327598e-01 4.95048e-13 1.38015e-11 2 1.295398594025531e+00 1.295398594026813e+00 1.28164e-12 1.33883e-10 * 3 -1.929939712986199e-01 -1.929939712988462e-01 2.26347e-13 1.41712e-11 ----------------------------------------------------------------------------------------------------- 22 Te 1 -1.240363036847697e+00 -1.240363036844995e+00 2.70228e-12 2.47604e-11 2 3.170444693903180e-01 3.170444693804660e-01 9.85201e-12 9.02883e-12 3 2.228492704293365e-01 2.228492704354448e-01 6.10834e-12 1.35545e-11 ----------------------------------------------------------------------------------------------------- 23 Te 1 -1.151906182999143e+00 -1.151906182999632e+00 4.89386e-13 5.25819e-11 2 1.012389960067596e+00 1.012389960066202e+00 1.39444e-12 4.19154e-12 3 -9.485382817632977e-01 -9.485382817642712e-01 9.73555e-13 1.66114e-11 ----------------------------------------------------------------------------------------------------- 24 Te 1 -7.272823180393652e-01 -7.272823180485006e-01 9.13547e-12 1.25804e-11 2 -6.822556203457494e-01 -6.822556203482564e-01 2.50699e-12 1.12890e-11 3 -1.215624723146284e+00 -1.215624723145651e+00 6.32827e-13 4.53435e-11 ----------------------------------------------------------------------------------------------------- 25 Te 1 3.434835422734750e-01 3.434835422746043e-01 1.12932e-12 2.21144e-11 2 1.470547031778776e+00 1.470547031779768e+00 9.91429e-13 5.24714e-12 3 6.381652972709021e-01 6.381652972678550e-01 3.04712e-12 9.56168e-12 ----------------------------------------------------------------------------------------------------- 26 Te 1 -9.874318327765318e-01 -9.874318327799534e-01 3.42160e-12 1.21976e-11 2 -6.757939453981320e-01 -6.757939454021940e-01 4.06197e-12 5.65070e-12 3 -2.509582135682162e-01 -2.509582135656153e-01 2.60097e-12 1.42001e-11 ----------------------------------------------------------------------------------------------------- 27 Te 1 -9.272035519944879e-01 -9.272035519963782e-01 1.89027e-12 2.52225e-11 2 -1.423410717406120e+00 -1.423410717404569e+00 1.55098e-12 5.67346e-12 3 -1.236982481940608e+00 -1.236982481940692e+00 8.41549e-14 1.59717e-11 ----------------------------------------------------------------------------------------------------- 28 Te 1 1.215034415737137e+00 1.215034415735576e+00 1.56075e-12 3.53184e-12 2 -8.864874886251031e-01 -8.864874886240398e-01 1.06326e-12 8.53639e-12 3 -8.641309859305856e-01 -8.641309859311940e-01 6.08402e-13 5.78393e-12 ----------------------------------------------------------------------------------------------------- 29 Te 1 -5.643154418909386e-01 -5.643154418998864e-01 8.94773e-12 2.94270e-11 2 -1.888200280706270e+00 -1.888200280715394e+00 9.12403e-12 1.90719e-11 3 4.194002015959546e+00 4.194002015962529e+00 2.98339e-12 2.24514e-11 ----------------------------------------------------------------------------------------------------- 30 Te 1 5.049423198204831e-01 5.049423198301931e-01 9.71001e-12 1.07255e-11 2 1.350475511124647e-01 1.350475511127534e-01 2.88713e-13 2.56320e-11 3 1.439002544485281e+00 1.439002544477496e+00 7.78511e-12 1.03848e-10 * ----------------------------------------------------------------------------------------------------- 31 Te 1 -6.136448724499651e-01 -6.136448724522433e-01 2.27818e-12 1.66401e-11 2 8.339610054659342e-01 8.339610054659686e-01 3.44169e-14 3.25148e-11 3 -1.163153434913091e+00 -1.163153434914058e+00 9.67226e-13 1.45617e-11 ----------------------------------------------------------------------------------------------------- 32 Te 1 1.288663967980147e+00 1.288663967972817e+00 7.33058e-12 3.55651e-11 2 -4.768497396856493e-01 -4.768497396877321e-01 2.08283e-12 1.97218e-11 3 -3.212420395189283e-01 -3.212420395175882e-01 1.34009e-12 1.08143e-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 = 22, direction = 2: |F_model - F_numer| error = ----------------------- = 3.10745e-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 -7.328993436405185e-01 -7.328993436405528e-01 3.43059e-14 3.08120e-12 2 -7.169498611165248e-01 -7.169498611163713e-01 1.53544e-13 1.25810e-12 3 -1.097959380672825e-01 -1.097959380671379e-01 1.44662e-13 4.28291e-12 ----------------------------------------------------------------------------------------------------- 2 Zn 1 3.060671947590889e+00 3.060671947589559e+00 1.33049e-12 9.26947e-12 2 -9.470369498923988e-01 -9.470369498903819e-01 2.01694e-12 4.80482e-12 3 -2.585344048800595e+00 -2.585344048801431e+00 8.35776e-13 6.31584e-12 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -1.873432071812695e+00 -1.873432071811177e+00 1.51812e-12 5.46319e-12 2 -1.384573485375706e+00 -1.384573485374547e+00 1.15907e-12 6.32672e-12 3 4.708023700870144e-01 4.708023700881602e-01 1.14581e-12 7.36627e-12 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -2.112965842759611e+00 -2.112965842758805e+00 8.05134e-13 1.64184e-11 2 -1.063487450923797e+00 -1.063487450923941e+00 1.44329e-13 3.09086e-12 3 2.532005698840719e+00 2.532005698841110e+00 3.90799e-13 2.80069e-11 ----------------------------------------------------------------------------------------------------- 5 Zn 1 -2.146545535632959e+00 -2.146545535634435e+00 1.47571e-12 9.13047e-12 2 -2.331181763879190e+00 -2.331181763878940e+00 2.49134e-13 4.35385e-12 3 -6.844727924737065e-01 -6.844727924733649e-01 3.41616e-13 4.54647e-12 ----------------------------------------------------------------------------------------------------- 6 Zn 1 2.011607848020564e+00 2.011607848022546e+00 1.98153e-12 5.97256e-12 2 2.040767339232307e+00 2.040767339231995e+00 3.12195e-13 1.50888e-11 3 -1.846801700603759e-01 -1.846801700604051e-01 2.92266e-14 2.99610e-12 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -4.335288883519519e-01 -4.335288883520386e-01 8.66529e-14 1.48216e-11 2 2.384144964583982e-01 2.384144964577499e-01 6.48315e-13 1.02629e-11 3 5.379652432156266e-01 5.379652432157908e-01 1.64202e-13 2.89035e-12 ----------------------------------------------------------------------------------------------------- 8 Zn 1 6.376993006928254e-01 6.376993006930679e-01 2.42473e-13 1.22803e-11 2 1.680323014132413e+00 1.680323014132176e+00 2.36700e-13 5.54083e-11 * 3 1.422329592886726e+00 1.422329592886358e+00 3.68816e-13 1.42619e-12 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -6.521730855480088e-01 -6.521730855478902e-01 1.18572e-13 6.21818e-11 * 2 1.099489014058993e+00 1.099489014057874e+00 1.11910e-12 4.02545e-12 3 -6.314250723594094e-01 -6.314250723577945e-01 1.61482e-12 4.54459e-12 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -2.082825008737464e-01 -2.082825008737108e-01 3.56104e-14 3.17327e-12 2 -7.899638303300871e-01 -7.899638303305283e-01 4.41203e-13 9.12659e-12 3 1.158079195775612e+00 1.158079195775728e+00 1.16573e-13 3.19900e-12 ----------------------------------------------------------------------------------------------------- 11 Zn 1 2.255706823135001e+00 2.255706823141140e+00 6.13820e-12 5.06040e-12 2 2.028771585507922e+00 2.028771585510750e+00 2.82885e-12 1.61635e-11 3 1.938340297742422e+00 1.938340297742687e+00 2.65343e-13 1.33427e-11 ----------------------------------------------------------------------------------------------------- 12 Zn 1 7.470081273169568e-01 7.470081273154292e-01 1.52756e-12 6.63625e-12 2 -4.449493391656041e-02 -4.449493391580214e-02 7.58268e-13 3.62384e-12 3 -1.673167887710031e-01 -1.673167887695206e-01 1.48248e-12 3.17336e-11 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -3.737792306788373e-01 -3.737792306778319e-01 1.00542e-12 5.52119e-12 2 6.012327284703983e-01 6.012327284709804e-01 5.82090e-13 6.28997e-12 3 -2.039165840790815e-01 -2.039165840790451e-01 3.63320e-14 5.62425e-12 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -5.439603034673252e-01 -5.439603034688474e-01 1.52223e-12 8.31257e-12 2 -8.592544462874312e-01 -8.592544462835783e-01 3.85292e-12 1.01535e-11 3 5.382458417229316e-01 5.382458417232451e-01 3.13527e-13 4.91640e-12 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.700350254937049e+00 1.700350254937985e+00 9.35252e-13 3.00981e-11 2 5.131567407042641e-01 5.131567407049300e-01 6.65912e-13 1.35476e-11 3 -8.860706351908990e-01 -8.860706351908397e-01 5.92859e-14 5.19118e-12 ----------------------------------------------------------------------------------------------------- 16 Zn 1 1.071055701097761e-01 1.071055701088921e-01 8.84043e-13 2.11019e-11 2 7.073144089966537e-01 7.073144089959970e-01 6.56697e-13 3.00694e-11 3 -1.360487597887550e+00 -1.360487597884976e+00 2.57394e-12 2.97533e-11 ----------------------------------------------------------------------------------------------------- 17 Zn 1 1.300175102247613e+00 1.300175102247466e+00 1.46994e-13 2.38365e-12 2 1.085571277014958e+00 1.085571277015561e+00 6.02185e-13 1.52125e-11 3 -1.533460182385322e-01 -1.533460182387939e-01 2.61707e-13 9.32032e-12 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -2.645287370068757e+00 -2.645287370066600e+00 2.15694e-12 1.39990e-11 2 -9.520031122715926e-01 -9.520031122721553e-01 5.62661e-13 6.99307e-12 3 -3.757909432021914e+00 -3.757909432002251e+00 1.96625e-11 2.98912e-11 ----------------------------------------------------------------------------------------------------- 19 Zn 1 -6.999888535372202e-01 -6.999888535375810e-01 3.60822e-13 2.27340e-12 2 -9.329615766143398e-01 -9.329615766144304e-01 9.05942e-14 8.03979e-12 3 -5.498936959680713e-02 -5.498936959587532e-02 9.31803e-13 2.05063e-12 ----------------------------------------------------------------------------------------------------- 20 Zn 1 2.679223857254954e-01 2.679223857257592e-01 2.63789e-13 2.70689e-12 2 -2.528303197713532e-01 -2.528303197836017e-01 1.22484e-11 1.91082e-11 3 -6.264016221175061e-01 -6.264016221182557e-01 7.49623e-13 1.22738e-11 ----------------------------------------------------------------------------------------------------- 21 Zn 1 7.613366806776918e-01 7.613366806762923e-01 1.39944e-12 3.30513e-12 2 7.441922258520712e-01 7.441922258518050e-01 2.66231e-13 7.67542e-12 3 9.465585368928355e-01 9.465585368925986e-01 2.36922e-13 2.21575e-11 ----------------------------------------------------------------------------------------------------- 22 Zn 1 3.272846789429055e-01 3.272846789412479e-01 1.65756e-12 1.07748e-11 2 -3.418276846508973e+00 -3.418276846508732e+00 2.41140e-13 3.29456e-11 3 -2.247359723712135e+00 -2.247359723713126e+00 9.91207e-13 3.13500e-11 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -5.955003485200772e-01 -5.955003485220413e-01 1.96410e-12 4.89309e-12 2 4.614263525556291e-01 4.614263525546072e-01 1.02190e-12 1.64964e-11 3 -1.007142229720149e+00 -1.007142229720425e+00 2.76001e-13 9.12825e-13 ----------------------------------------------------------------------------------------------------- 24 Zn 1 2.261874913932594e+00 2.261874913936866e+00 4.27214e-12 5.44986e-11 * 2 -1.827214147714497e+00 -1.827214147719034e+00 4.53682e-12 1.47435e-11 3 2.995672364975627e+00 2.995672364975634e+00 7.10543e-15 1.26348e-11 ----------------------------------------------------------------------------------------------------- 25 Zn 1 8.218123241295335e-01 8.218123241303973e-01 8.63754e-13 3.57958e-12 2 -3.411371869802763e-01 -3.411371869777343e-01 2.54197e-12 2.96185e-11 3 8.064968264928032e-01 8.064968264907988e-01 2.00440e-12 1.82528e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -8.040244658788553e-01 -8.040244658767842e-01 2.07112e-12 2.31460e-11 2 -1.041566450975651e+00 -1.041566450975137e+00 5.14033e-13 4.20532e-11 3 1.134443958717254e+00 1.134443958718528e+00 1.27431e-12 3.43119e-11 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -1.524431536636643e+00 -1.524431536634755e+00 1.88849e-12 1.14000e-11 2 3.458342611038954e+00 3.458342611038761e+00 1.93179e-13 2.63358e-11 3 7.629553364260685e-01 7.629553364221963e-01 3.87224e-12 6.06315e-12 ----------------------------------------------------------------------------------------------------- 28 Zn 1 7.542898751489703e-01 7.542898751506930e-01 1.72273e-12 1.03147e-11 2 -7.809705412260218e-01 -7.809705412254513e-01 5.70544e-13 1.03397e-11 3 -8.997623815819012e-01 -8.997623815818100e-01 9.12603e-14 2.08029e-11 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -7.169302355526426e-01 -7.169302355545992e-01 1.95666e-12 1.17684e-11 2 1.813379871519004e+00 1.813379871518212e+00 7.91811e-13 1.34865e-11 3 -6.499345379319539e-01 -6.499345379313992e-01 5.54667e-13 5.19207e-12 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -7.500966996530288e-01 -7.500966996522666e-01 7.62279e-13 1.15696e-12 2 -8.809862935854520e-01 -8.809862935878524e-01 2.40041e-12 1.29263e-11 3 1.025183513019507e-01 1.025183513009978e-01 9.52974e-13 6.93498e-12 ----------------------------------------------------------------------------------------------------- 31 Zn 1 2.914318876967836e-01 2.914318876965232e-01 2.60403e-13 7.80970e-12 2 3.220601750816797e+00 3.220601750815082e+00 1.71507e-12 5.50671e-12 3 1.959819814143904e+00 1.959819814141503e+00 2.40097e-12 2.70162e-12 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -4.924514076917725e-01 -4.924514076940362e-01 2.26369e-12 6.87722e-12 2 -1.128094218988916e+00 -1.128094218988420e+00 4.96270e-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 = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 4.84452e-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 5.630986251834259e-01 5.630986251829714e-01 4.54525e-13 3.41149e-12 2 7.831168637991301e-01 7.831168637997609e-01 6.30718e-13 4.38505e-12 3 4.691312412373478e-01 4.691312412378311e-01 4.83225e-13 2.78028e-12 ----------------------------------------------------------------------------------------------------- 2 Hg 1 2.326870396461728e+00 2.326870396462825e+00 1.09690e-12 1.02185e-11 2 -2.786589815429943e+00 -2.786589815430859e+00 9.16156e-13 5.82778e-12 3 -2.670584715018167e+00 -2.670584715019222e+00 1.05560e-12 1.67777e-12 ----------------------------------------------------------------------------------------------------- 3 Zn 1 1.162320002223670e+00 1.162320002225493e+00 1.82343e-12 2.23088e-11 2 1.871519421776426e+00 1.871519421776738e+00 3.12195e-13 6.10889e-12 3 7.184381024773139e-01 7.184381024755492e-01 1.76470e-12 6.19054e-11 * ----------------------------------------------------------------------------------------------------- 4 Te 1 -4.511157412670477e+00 -4.511157412669572e+00 9.05054e-13 1.50520e-11 2 -5.217799476965711e+00 -5.217799476966863e+00 1.15197e-12 3.25011e-11 3 1.591502404455931e+00 1.591502404459851e+00 3.91953e-12 1.13549e-11 ----------------------------------------------------------------------------------------------------- 5 Zn 1 7.436801859488303e-01 7.436801859487002e-01 1.30118e-13 7.04581e-12 2 1.748581846911069e+00 1.748581846910936e+00 1.33449e-13 4.60212e-11 3 1.884118123574946e+00 1.884118123573814e+00 1.13198e-12 7.51199e-12 ----------------------------------------------------------------------------------------------------- 6 Te 1 -1.138348073672676e+00 -1.138348073672964e+00 2.87992e-13 1.25446e-11 2 -8.993709839402306e-01 -8.993709839400813e-01 1.49325e-13 8.73068e-12 3 7.508665427781888e-01 7.508665427778866e-01 3.02203e-13 2.48779e-12 ----------------------------------------------------------------------------------------------------- 7 Te 1 -1.281800190789870e+00 -1.281800190785634e+00 4.23617e-12 2.28406e-11 2 1.502569352671829e+00 1.502569352671526e+00 3.03091e-13 7.78044e-12 3 -9.130108252306221e-02 -9.130108252418274e-02 1.12053e-12 2.71276e-11 ----------------------------------------------------------------------------------------------------- 8 S 1 -1.519895127328883e+00 -1.519895127329495e+00 6.11733e-13 1.70226e-11 2 -9.403234170286313e-01 -9.403234170338159e-01 5.18463e-12 1.11555e-11 3 6.013978977861656e-01 6.013978977867329e-01 5.67324e-13 2.18590e-11 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -2.903378258855979e+00 -2.903378258856030e+00 5.06262e-14 3.96927e-12 2 1.250785243187797e+00 1.250785243187950e+00 1.53211e-13 4.12159e-12 3 -1.815800836375000e+00 -1.815800836373467e+00 1.53255e-12 1.14908e-11 ----------------------------------------------------------------------------------------------------- 10 Cd 1 9.675747585889042e-01 9.675747585876591e-01 1.24512e-12 4.89986e-12 2 9.714436667030036e-01 9.714436667028790e-01 1.24678e-13 3.59690e-12 3 9.424518610132695e-01 9.424518610150262e-01 1.75671e-12 1.10888e-11 ----------------------------------------------------------------------------------------------------- 11 Te 1 3.605701088799192e+00 3.605701088797635e+00 1.55698e-12 2.48583e-11 2 6.276060821994599e-01 6.276060821986902e-01 7.69718e-13 2.42953e-11 3 -1.846055135881073e+00 -1.846055135879177e+00 1.89537e-12 1.39255e-10 * ----------------------------------------------------------------------------------------------------- 12 Se 1 6.689035426282517e-01 6.689035426284261e-01 1.74416e-13 7.52820e-12 2 -8.040745351851132e-01 -8.040745351857002e-01 5.86975e-13 3.35953e-13 3 -6.281428198546322e-01 -6.281428198496737e-01 4.95848e-12 6.27487e-12 ----------------------------------------------------------------------------------------------------- 13 Zn 1 8.112678202675133e-01 8.112678202671408e-01 3.72480e-13 9.32321e-12 2 1.709203920384651e-01 1.709203920409488e-01 2.48368e-12 2.89671e-12 3 1.705711395661714e+00 1.705711395662945e+00 1.23146e-12 4.39115e-12 ----------------------------------------------------------------------------------------------------- 14 S 1 -1.148610799178643e+00 -1.148610799174932e+00 3.71081e-12 1.09273e-11 2 -9.265702884101247e-01 -9.265702884115039e-01 1.37923e-12 7.70939e-12 3 1.243544105138225e+00 1.243544105138384e+00 1.58984e-13 9.45266e-12 ----------------------------------------------------------------------------------------------------- 15 Se 1 3.124972461503839e-01 3.124972461508930e-01 5.09093e-13 4.24072e-12 2 -7.054162279767946e-02 -7.054162279745858e-02 2.20879e-13 1.19773e-11 3 -7.351498840752089e-01 -7.351498840773223e-01 2.11342e-12 4.69247e-12 ----------------------------------------------------------------------------------------------------- 16 S 1 2.188543749806769e+00 2.188543749806076e+00 6.92779e-13 3.14775e-11 2 2.724720199083800e+00 2.724720199083430e+00 3.69482e-13 4.46088e-12 3 -3.114967326998353e+00 -3.114967326999319e+00 9.65894e-13 9.97735e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 8.267320733078972e-01 8.267320733075370e-01 3.60267e-13 8.11173e-12 2 1.154496232367946e+00 1.154496232369681e+00 1.73483e-12 1.35909e-11 3 -6.261171106654664e-01 -6.261171106652450e-01 2.21378e-13 3.52418e-12 ----------------------------------------------------------------------------------------------------- 18 S 1 6.779459598466263e-01 6.779459598458666e-01 7.59726e-13 3.13327e-12 2 -1.164720926135411e+00 -1.164720926134260e+00 1.15130e-12 8.83293e-13 3 5.601682134694209e-01 5.601682134688576e-01 5.63327e-13 2.40519e-11 ----------------------------------------------------------------------------------------------------- 19 Cd 1 3.768609000802307e-01 3.768609000813513e-01 1.12060e-12 1.44599e-11 2 1.251351830174315e+00 1.251351830171851e+00 2.46381e-12 1.02600e-11 3 -5.084521456418676e-01 -5.084521456416590e-01 2.08611e-13 7.28195e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 1.224441936375494e+00 1.224441936374360e+00 1.13398e-12 1.08524e-11 2 6.702784634004000e-02 6.702784633706436e-02 2.97563e-12 4.01450e-12 3 -7.966328184811460e-01 -7.966328184842731e-01 3.12717e-12 9.77785e-12 ----------------------------------------------------------------------------------------------------- 21 Hg 1 1.066684458063332e-01 1.066684458080914e-01 1.75818e-12 7.48687e-12 2 1.138101907749995e+00 1.138101907749183e+00 8.12461e-13 2.89899e-11 3 -8.978310185539591e-01 -8.978310185566066e-01 2.64755e-12 6.03551e-12 ----------------------------------------------------------------------------------------------------- 22 S 1 -1.922062517943707e+00 -1.922062517941695e+00 2.01150e-12 2.98284e-11 2 -1.485082209871190e-01 -1.485082209884105e-01 1.29149e-12 8.78650e-12 3 4.090435260806144e-01 4.090435260822989e-01 1.68449e-12 2.01166e-11 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -9.380284453830249e-01 -9.380284453831501e-01 1.25233e-13 1.37695e-11 2 1.599606351812902e+00 1.599606351812943e+00 4.10783e-14 7.27685e-12 3 -7.826071876727538e-01 -7.826071876729580e-01 2.04170e-13 3.73401e-12 ----------------------------------------------------------------------------------------------------- 24 Se 1 5.478611074258920e-01 5.478611074260636e-01 1.71640e-13 5.75207e-12 2 3.177058155651860e-02 3.177058155483212e-02 1.68648e-12 3.23292e-11 3 -1.396199687324466e+00 -1.396199687322505e+00 1.96110e-12 1.89659e-11 ----------------------------------------------------------------------------------------------------- 25 Hg 1 -2.594009352947743e+00 -2.594009352943691e+00 4.05187e-12 4.90141e-12 2 2.485132969067761e-01 2.485132969072937e-01 5.17530e-13 1.12722e-11 3 1.167396206570614e+00 1.167396206569765e+00 8.49765e-13 5.14744e-12 ----------------------------------------------------------------------------------------------------- 26 Te 1 -1.374808392707423e+00 -1.374808392706565e+00 8.58646e-13 1.47158e-11 2 5.761926874535233e+00 5.761926874548993e+00 1.37597e-11 1.13764e-10 * 3 2.226709302841990e+00 2.226709302844671e+00 2.68052e-12 4.58735e-11 ----------------------------------------------------------------------------------------------------- 27 Cd 1 -8.283806756400153e-01 -8.283806756401990e-01 1.83742e-13 1.90499e-11 2 -2.287282780847592e+00 -2.287282780847447e+00 1.45661e-13 1.63483e-11 3 1.037330236946963e+00 1.037330236947404e+00 4.41869e-13 1.06986e-11 ----------------------------------------------------------------------------------------------------- 28 Se 1 3.894454272674802e-01 3.894454272691312e-01 1.65107e-12 3.28693e-12 2 -7.155896193722887e-01 -7.155896193731527e-01 8.63976e-13 7.46603e-12 3 -2.155561485013784e-01 -2.155561485032918e-01 1.91336e-12 1.88704e-11 ----------------------------------------------------------------------------------------------------- 29 Hg 1 2.954581831312382e+00 2.954581831316268e+00 3.88578e-12 1.30047e-11 2 -5.053367503245930e+00 -5.053367503237310e+00 8.61977e-12 3.53717e-11 3 2.015805335210503e+00 2.015805335207276e+00 3.22675e-12 6.98424e-11 * ----------------------------------------------------------------------------------------------------- 30 Zn 1 -9.480593742467622e-01 -9.480593742459607e-01 8.01581e-13 5.30587e-12 2 -1.016860698231768e+00 -1.016860698232960e+00 1.19194e-12 1.33984e-11 3 -9.541422284054294e-01 -9.541422284035940e-01 1.83542e-12 8.01192e-12 ----------------------------------------------------------------------------------------------------- 31 Hg 1 -3.316386307190780e-01 -3.316386307195137e-01 4.35707e-13 7.51976e-12 2 -1.077652873726020e+00 -1.077652873724205e+00 1.81544e-12 9.96536e-12 3 -4.334124218946008e-01 -4.334124218954586e-01 8.57869e-13 6.27354e-12 ----------------------------------------------------------------------------------------------------- 32 Hg 1 9.851821546032808e-01 9.851821546037889e-01 5.08038e-13 2.76490e-12 2 2.051947724888619e-01 2.051947724881854e-01 6.76487e-13 9.77748e-12 3 1.893380726233597e-01 1.893380726233320e-01 2.76446e-14 1.37045e-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 = ----------------------- = 5.30832e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.59459e-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 4.59459e-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.