!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 Supported species : Hf Nb Ta Ti Zr 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 = Hf | a0 = 4.493374824523926 | (Configuration in file "config-Hf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hf 1 3.452174686636628e-01 3.452174686939758e-01 3.03131e-11 7.85148e-10 2 -4.034925248146958e-01 -4.034925247997972e-01 1.48986e-11 7.47241e-11 3 -6.236895645267019e-01 -6.236895645171607e-01 9.54115e-12 6.09733e-11 ----------------------------------------------------------------------------------------------------- 2 Hf 1 -5.907346505150736e-01 -5.907346505398048e-01 2.47312e-11 1.45218e-09 2 5.293702255887290e-01 5.293702255999629e-01 1.12339e-11 1.56173e-11 3 8.374248192884756e-01 8.374248192896134e-01 1.13787e-12 2.59768e-11 ----------------------------------------------------------------------------------------------------- 3 Hf 1 7.665326549974886e-01 7.665326550019306e-01 4.44200e-12 3.80243e-10 2 1.356581809645164e-01 1.356581809379928e-01 2.65236e-11 1.13855e-09 3 -3.919757419801240e-01 -3.919757419760820e-01 4.04193e-12 3.53815e-10 ----------------------------------------------------------------------------------------------------- 4 Hf 1 6.817875470389159e-01 6.817875470651178e-01 2.62019e-11 2.00433e-10 2 1.244738563242899e+00 1.244738563318519e+00 7.56202e-11 2.91364e-10 3 6.820167002533170e-01 6.820167002658730e-01 1.25561e-11 1.38594e-10 ----------------------------------------------------------------------------------------------------- 5 Hf 1 3.881351017784552e-01 3.881351018281948e-01 4.97397e-11 1.07858e-08 * 2 1.742507083568502e-01 1.742507083726819e-01 1.58316e-11 5.33956e-11 3 3.777642953554877e-01 3.777642953518341e-01 3.65358e-12 2.79550e-10 ----------------------------------------------------------------------------------------------------- 6 Hf 1 -7.552037760056048e-01 -7.552037760042679e-01 1.33693e-12 2.36084e-10 2 4.139318686703174e-01 4.139318686565012e-01 1.38162e-11 4.97321e-10 3 6.045028011595370e-01 6.045028011336244e-01 2.59126e-11 6.77044e-10 ----------------------------------------------------------------------------------------------------- 7 Hf 1 6.788695757314643e-01 6.788695757258558e-01 5.60851e-12 4.18197e-11 2 -1.571611564877732e+00 -1.571611564888455e+00 1.07230e-11 7.39837e-11 3 -1.880300104995676e+00 -1.880300105003104e+00 7.42784e-12 1.41182e-10 ----------------------------------------------------------------------------------------------------- 8 Hf 1 -1.637678732980658e+00 -1.637678732995580e+00 1.49212e-11 7.40941e-12 2 -1.573894877645423e+00 -1.573894877649215e+00 3.79163e-12 2.11276e-10 3 -9.165115547931381e-01 -9.165115548326803e-01 3.95423e-11 1.22563e-10 ----------------------------------------------------------------------------------------------------- 9 Hf 1 -1.755016970682104e-01 -1.755016970394669e-01 2.87435e-11 6.43835e-10 2 -1.231663529063606e+00 -1.231663529033248e+00 3.03575e-11 9.54148e-11 3 -7.764485942773427e-01 -7.764485943068637e-01 2.95211e-11 1.16624e-10 ----------------------------------------------------------------------------------------------------- 10 Hf 1 -7.391770718964906e-01 -7.391770718973815e-01 8.90843e-13 1.45170e-10 2 4.892948925789979e-01 4.892948925718886e-01 7.10926e-12 4.77507e-10 3 -7.016315254842529e-01 -7.016315254651235e-01 1.91294e-11 8.94753e-11 ----------------------------------------------------------------------------------------------------- 11 Hf 1 -7.588267607614432e-01 -7.588267607343179e-01 2.71253e-11 1.79238e-10 2 -1.043335530391076e+00 -1.043335530446361e+00 5.52849e-11 4.41005e-10 3 5.181269139524884e-01 5.181269140353545e-01 8.28660e-11 1.19918e-09 ----------------------------------------------------------------------------------------------------- 12 Hf 1 3.452065849526577e-01 3.452065849560207e-01 3.36303e-12 6.40085e-11 2 5.496463827244251e-01 5.496463827228294e-01 1.59572e-12 9.88152e-11 3 8.208702581058436e-01 8.208702581305558e-01 2.47122e-11 9.86568e-10 ----------------------------------------------------------------------------------------------------- 13 Hf 1 -1.001126384730220e+00 -1.001126384695472e+00 3.47482e-11 2.44150e-10 2 -1.878737955071351e+00 -1.878737955070355e+00 9.95426e-13 1.23364e-09 3 -2.530195878144481e+00 -2.530195878168481e+00 2.40008e-11 1.61188e-10 ----------------------------------------------------------------------------------------------------- 14 Hf 1 7.537811035330640e-01 7.537811035369592e-01 3.89511e-12 7.75005e-11 2 1.021133960726568e+00 1.021133960743697e+00 1.71287e-11 1.43337e-10 3 -5.492058141907311e-01 -5.492058142046160e-01 1.38849e-11 3.46315e-11 ----------------------------------------------------------------------------------------------------- 15 Hf 1 2.409442471423965e+00 2.409442471489586e+00 6.56217e-11 1.54945e-10 2 -4.287641824156933e-01 -4.287641824130303e-01 2.66304e-12 3.41631e-11 3 1.196428294556496e+00 1.196428294525592e+00 3.09044e-11 2.99014e-08 * ----------------------------------------------------------------------------------------------------- 16 Hf 1 7.765198901679299e-01 7.765198901609955e-01 6.93434e-12 2.69553e-10 2 2.170220132118151e+00 2.170220131987286e+00 1.30866e-10 1.66018e-10 3 1.067327902234498e+00 1.067327902300282e+00 6.57845e-11 3.87932e-10 ----------------------------------------------------------------------------------------------------- 17 Hf 1 -9.029758843135151e-01 -9.029758843141892e-01 6.74127e-13 4.94282e-11 2 -4.077551817478326e-02 -4.077551816103259e-02 1.37507e-11 1.36308e-09 3 -6.470485821905329e-01 -6.470485821931840e-01 2.65110e-12 1.71666e-09 * ----------------------------------------------------------------------------------------------------- 18 Hf 1 3.894351955216818e-01 3.894351954898445e-01 3.18373e-11 2.45982e-10 2 2.110849903290534e+00 2.110849903207185e+00 8.33493e-11 2.68300e-10 3 -4.776258645940318e-01 -4.776258645792379e-01 1.47938e-11 4.08210e-10 ----------------------------------------------------------------------------------------------------- 19 Hf 1 7.091818158062722e-01 7.091818158318715e-01 2.55993e-11 4.67518e-10 2 -1.150532843085133e+00 -1.150532843044783e+00 4.03504e-11 1.13988e-10 3 1.212718337197717e+00 1.212718337200168e+00 2.45093e-12 2.60849e-11 ----------------------------------------------------------------------------------------------------- 20 Hf 1 3.352641574703961e-01 3.352641574814536e-01 1.10574e-11 6.12631e-10 2 1.066549552805962e+00 1.066549552722145e+00 8.38167e-11 1.98914e-10 3 -3.642593403184128e-01 -3.642593403188742e-01 4.61464e-13 1.42208e-10 ----------------------------------------------------------------------------------------------------- 21 Hf 1 -8.634748884625421e-01 -8.634748884541827e-01 8.35931e-12 6.80417e-10 2 -1.337152941842420e-01 -1.337152941754851e-01 8.75691e-12 4.91246e-10 3 5.208668477073358e-01 5.208668477222171e-01 1.48813e-11 1.24160e-10 ----------------------------------------------------------------------------------------------------- 22 Hf 1 1.549676472264033e-01 1.549676472195464e-01 6.85696e-12 1.47204e-10 2 1.771947659688099e+00 1.771947659680620e+00 7.47891e-12 1.97768e-10 3 2.098589677170324e+00 2.098589677191459e+00 2.11351e-11 4.86488e-10 ----------------------------------------------------------------------------------------------------- 23 Hf 1 -5.031094010948398e-01 -5.031094010744437e-01 2.03961e-11 5.87689e-11 2 7.160056514208022e-01 7.160056514277865e-01 6.98430e-12 2.38415e-10 3 -3.583910893494265e-01 -3.583910893325447e-01 1.68819e-11 2.60171e-10 ----------------------------------------------------------------------------------------------------- 24 Hf 1 5.658754504223046e-01 5.658754504116937e-01 1.06108e-11 1.21755e-09 2 5.763617572244474e-01 5.763617573389331e-01 1.14486e-10 2.11970e-10 3 -8.005000524785582e-01 -8.005000524996481e-01 2.10899e-11 8.07745e-10 ----------------------------------------------------------------------------------------------------- 25 Hf 1 -7.225300532327640e-01 -7.225300532310218e-01 1.74216e-12 6.09142e-11 2 -1.234805638192399e+00 -1.234805638163454e+00 2.89453e-11 2.11296e-10 3 -1.562335671855561e-01 -1.562335672090472e-01 2.34910e-11 5.48763e-11 ----------------------------------------------------------------------------------------------------- 26 Hf 1 -5.075641233558068e-01 -5.075641233521206e-01 3.68616e-12 8.59601e-11 2 9.447675356560437e-01 9.447675356059378e-01 5.01058e-11 3.60646e-10 3 -1.312788151753529e+00 -1.312788151775697e+00 2.21676e-11 2.31549e-10 ----------------------------------------------------------------------------------------------------- 27 Hf 1 7.326748586017870e-01 7.326748586636290e-01 6.18420e-11 1.67625e-09 * 2 -2.624392861632572e+00 -2.624392861607596e+00 2.49760e-11 4.01644e-10 3 4.802279815603097e-01 4.802279815532198e-01 7.08994e-12 7.15290e-10 ----------------------------------------------------------------------------------------------------- 28 Hf 1 -1.328441786479539e+00 -1.328441786478546e+00 9.92983e-13 2.06714e-10 2 1.117103981665032e+00 1.117103981711288e+00 4.62554e-11 2.59708e-10 3 4.797908607215584e-01 4.797908606839905e-01 3.75679e-11 5.78301e-11 ----------------------------------------------------------------------------------------------------- 29 Hf 1 -4.459022950759240e-01 -4.459022950071443e-01 6.87798e-11 1.58415e-10 2 -1.043440659115313e+00 -1.043440659139569e+00 2.42553e-11 4.12077e-10 3 1.095457601942855e+00 1.095457601950190e+00 7.33502e-12 1.00908e-09 ----------------------------------------------------------------------------------------------------- 30 Hf 1 -2.682489530671560e-01 -2.682489530572564e-01 9.89958e-12 1.96263e-10 2 2.998975964966897e-01 2.998975965596634e-01 6.29737e-11 1.91544e-10 3 -7.024351369953969e-01 -7.024351369670401e-01 2.83569e-11 4.79323e-10 ----------------------------------------------------------------------------------------------------- 31 Hf 1 4.345228632284580e-01 4.345228632275496e-01 9.08384e-13 1.61978e-10 2 -1.552486588313233e+00 -1.552486588384358e+00 7.11244e-11 2.00850e-10 3 7.204738419322064e-01 7.204738419459467e-01 1.37402e-11 6.75371e-10 ----------------------------------------------------------------------------------------------------- 32 Hf 1 7.330820724748833e-01 7.330820724319632e-01 4.29201e-11 2.75047e-10 2 5.799210137581858e-01 5.799210137518834e-01 6.30240e-12 1.02240e-10 3 4.766534301194430e-01 4.766534301302359e-01 1.07929e-11 9.04652e-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 = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 3.37229e-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 = Nb | a0 = 4.168177604675293 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 1.242957735110129e+00 1.242957735076725e+00 3.34037e-11 9.95029e-11 2 1.287918619100198e+00 1.287918619132456e+00 3.22580e-11 4.60931e-11 3 1.496290081532896e+00 1.496290081523280e+00 9.61564e-12 8.17497e-10 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -5.332538543521808e-01 -5.332538543569233e-01 4.74254e-12 2.00662e-10 2 -4.261577496866163e-01 -4.261577497467492e-01 6.01329e-11 1.67078e-10 3 6.594441958472040e-01 6.594441958756201e-01 2.84160e-11 1.18752e-10 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -3.235954380582165e-01 -3.235954381025111e-01 4.42946e-11 2.41581e-09 * 2 1.068951156165757e+00 1.068951156159212e+00 6.54521e-12 1.28478e-09 3 -6.437563292533024e-01 -6.437563292543642e-01 1.06182e-12 3.40343e-10 ----------------------------------------------------------------------------------------------------- 4 Nb 1 1.287577540135724e+00 1.287577540155660e+00 1.99363e-11 1.40016e-09 2 -3.422528933008872e-01 -3.422528933018735e-01 9.86378e-13 1.96436e-09 * 3 -3.250971728559131e-01 -3.250971728031815e-01 5.27317e-11 1.45219e-09 ----------------------------------------------------------------------------------------------------- 5 Nb 1 -1.864445404832289e-01 -1.864445404381830e-01 4.50459e-11 3.50614e-11 2 1.332435263290257e+00 1.332435263290464e+00 2.06946e-13 2.96168e-11 3 1.404671744977674e+00 1.404671744977935e+00 2.60680e-13 1.20060e-10 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -1.277718212250409e+00 -1.277718212226792e+00 2.36164e-11 1.82102e-09 2 2.514588923931871e-01 2.514588924268887e-01 3.37016e-11 4.47521e-10 3 1.543991634697406e+00 1.543991634699277e+00 1.87117e-12 1.39736e-10 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -1.151863143580387e+00 -1.151863143548498e+00 3.18889e-11 1.56095e-10 2 1.362762830168694e+00 1.362762830174183e+00 5.48916e-12 1.88821e-10 3 1.721272263740121e-02 1.721272265094534e-02 1.35441e-11 9.26566e-11 ----------------------------------------------------------------------------------------------------- 8 Nb 1 7.411676354295957e-01 7.411676353624836e-01 6.71121e-11 3.08449e-09 * 2 -5.508976919737667e-01 -5.508976919689504e-01 4.81626e-12 4.39905e-09 * 3 -3.360080483080681e-01 -3.360080483030640e-01 5.00416e-12 8.40251e-11 ----------------------------------------------------------------------------------------------------- 9 Nb 1 1.325757390942994e+00 1.325757390944660e+00 1.66578e-12 6.96663e-11 2 -2.757707081213500e-01 -2.757707081166789e-01 4.67110e-12 1.55885e-10 3 1.501568814005497e+00 1.501568813990894e+00 1.46030e-11 2.28184e-10 ----------------------------------------------------------------------------------------------------- 10 Nb 1 3.795519890518086e-01 3.795519890422882e-01 9.52044e-12 1.34895e-09 2 -1.229822947397051e+00 -1.229822947387061e+00 9.99001e-12 2.36877e-11 3 1.341863423568343e+00 1.341863423537912e+00 3.04317e-11 2.76394e-10 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -4.689647522288653e-01 -4.689647521819256e-01 4.69397e-11 5.53612e-11 2 7.649403724789500e-01 7.649403724590850e-01 1.98650e-11 1.35334e-10 3 -3.180926551136789e-01 -3.180926551579692e-01 4.42903e-11 3.38908e-10 ----------------------------------------------------------------------------------------------------- 12 Nb 1 1.110662627109648e+00 1.110662627080859e+00 2.87894e-11 1.78711e-10 2 -1.755692367319925e+00 -1.755692367347794e+00 2.78690e-11 1.40623e-10 3 6.291680298407502e-01 6.291680297996233e-01 4.11269e-11 1.10772e-10 ----------------------------------------------------------------------------------------------------- 13 Nb 1 5.596981926198852e-01 5.596981926441679e-01 2.42827e-11 4.34026e-10 2 3.698388599075201e-01 3.698388599137641e-01 6.24406e-12 2.29173e-11 3 8.990103803842731e-01 8.990103803835424e-01 7.30638e-13 2.73459e-09 * ----------------------------------------------------------------------------------------------------- 14 Nb 1 -1.246409593632709e+00 -1.246409593583804e+00 4.89049e-11 3.39728e-10 2 -1.193842406965018e+00 -1.193842407017600e+00 5.25828e-11 2.29713e-10 3 1.040581521916283e+00 1.040581521903996e+00 1.22875e-11 5.62217e-11 ----------------------------------------------------------------------------------------------------- 15 Nb 1 -1.493549945411953e+00 -1.493549945358373e+00 5.35803e-11 8.75440e-11 2 -9.787189740875159e-02 -9.787189743878696e-02 3.00354e-11 1.20618e-09 3 -5.046023509838855e-01 -5.046023509982538e-01 1.43683e-11 1.46240e-10 ----------------------------------------------------------------------------------------------------- 16 Nb 1 2.530708790714103e-01 2.530708790470723e-01 2.43381e-11 4.62648e-10 2 -8.750154142857002e-01 -8.750154143296818e-01 4.39816e-11 2.65113e-10 3 -3.641677504970835e-01 -3.641677504512257e-01 4.58578e-11 7.86550e-11 ----------------------------------------------------------------------------------------------------- 17 Nb 1 1.379785115506984e+00 1.379785115494597e+00 1.23876e-11 5.97733e-11 2 1.600508102251397e+00 1.600508102261388e+00 9.99156e-12 4.38691e-11 3 1.551496733559954e-01 1.551496733577234e-01 1.72792e-12 1.62880e-09 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -9.039490515668746e-01 -9.039490515725153e-01 5.64071e-12 4.58230e-09 * 2 -5.485534162334499e-01 -5.485534162869389e-01 5.34890e-11 8.75319e-11 3 7.198062739080900e-01 7.198062738940367e-01 1.40533e-11 1.66642e-10 ----------------------------------------------------------------------------------------------------- 19 Nb 1 -1.274160455202960e-01 -1.274160454766088e-01 4.36872e-11 2.62085e-10 2 1.387007969944508e+00 1.387007969875001e+00 6.95075e-11 1.93318e-10 3 -1.529395247437585e+00 -1.529395247449571e+00 1.19862e-11 1.87105e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 1.390425021071228e+00 1.390425021047147e+00 2.40810e-11 4.17642e-10 2 -2.564417398113223e-01 -2.564417398518999e-01 4.05776e-11 1.37958e-10 3 -1.482374810178499e+00 -1.482374810113012e+00 6.54865e-11 7.85048e-11 ----------------------------------------------------------------------------------------------------- 21 Nb 1 3.944987223849139e-01 3.944987223755860e-01 9.32793e-12 1.03876e-09 2 1.112931898741848e+00 1.112931898737472e+00 4.37672e-12 4.62501e-10 3 2.818407049535382e-01 2.818407048920785e-01 6.14597e-11 2.72122e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -1.231257467601693e+00 -1.231257467620680e+00 1.89868e-11 1.81571e-10 2 -5.518767457073863e-01 -5.518767455610787e-01 1.46308e-10 4.20431e-10 3 5.654023708778169e-02 5.654023708980389e-02 2.02220e-12 2.08088e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -1.083329614195848e+00 -1.083329614156122e+00 3.97253e-11 1.87621e-10 2 1.196445515483438e+00 1.196445515397222e+00 8.62168e-11 4.87137e-11 3 -1.311427227872260e+00 -1.311427227869877e+00 2.38343e-12 2.52503e-09 * ----------------------------------------------------------------------------------------------------- 24 Nb 1 2.051072980713590e-01 2.051072980595836e-01 1.17753e-11 4.67732e-10 2 -4.720189434520917e-01 -4.720189434502615e-01 1.83020e-12 2.62053e-10 3 -3.782350017112393e-01 -3.782350019066230e-01 1.95384e-10 5.01322e-11 ----------------------------------------------------------------------------------------------------- 25 Nb 1 1.299587181960627e+00 1.299587181971298e+00 1.06715e-11 1.91636e-09 * 2 4.358080720537317e-01 4.358080720429107e-01 1.08210e-11 4.00491e-10 3 -1.940301599089056e-01 -1.940301599222947e-01 1.33891e-11 3.73725e-11 ----------------------------------------------------------------------------------------------------- 26 Nb 1 -5.899236480141886e-01 -5.899236480179464e-01 3.75777e-12 8.29633e-11 2 -8.104251781659950e-01 -8.104251782337702e-01 6.77752e-11 1.05171e-10 3 1.109841205690054e-01 1.109841203088352e-01 2.60170e-10 4.08557e-10 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -4.851482888821579e-01 -4.851482889031387e-01 2.09808e-11 4.80211e-10 2 2.286172353606482e-01 2.286172353739832e-01 1.33349e-11 1.79873e-10 3 -1.169062883369091e+00 -1.169062883248119e+00 1.20972e-10 2.60850e-10 ----------------------------------------------------------------------------------------------------- 28 Nb 1 1.079627843246274e+00 1.079627843221646e+00 2.46274e-11 1.28960e-10 2 -1.222825470137012e+00 -1.222825470148434e+00 1.14215e-11 3.12090e-10 3 -1.296453453462536e+00 -1.296453453515103e+00 5.25668e-11 2.03720e-09 * ----------------------------------------------------------------------------------------------------- 29 Nb 1 4.956810640549289e-01 4.956810640483990e-01 6.52989e-12 7.12538e-10 2 2.368531544284619e-01 2.368531540743110e-01 3.54151e-10 7.99080e-10 3 -2.917558905820857e-01 -2.917558904079557e-01 1.74130e-10 9.15026e-10 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -1.229031979862046e+00 -1.229031979815866e+00 4.61799e-11 5.90128e-11 2 -1.256208604931062e+00 -1.256208605039061e+00 1.07999e-10 8.53458e-10 3 2.017192307864475e-01 2.017192308326275e-01 4.61800e-11 6.74619e-11 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -1.171423836992235e+00 -1.171423837042917e+00 5.06815e-11 4.73957e-10 2 -1.594251593107784e-01 -1.594251592445300e-01 6.62484e-11 4.73499e-10 3 -1.301486905306535e+00 -1.301486905273399e+00 3.31366e-11 1.40785e-10 ----------------------------------------------------------------------------------------------------- 32 Nb 1 3.581231768657787e-01 3.581231768190758e-01 4.67029e-11 1.13206e-09 2 -6.113786075604348e-01 -6.113786075661543e-01 5.71942e-12 3.87680e-10 3 -6.138969032279170e-01 -6.138969032514014e-01 2.34844e-11 1.15651e-09 ----------------------------------------------------------------------------------------------------- * 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 = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 2.34421e-09 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 = Ta | a0 = 4.168983459472656 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 1.232308654503261e+00 1.232308654516386e+00 1.31248e-11 1.63910e-10 2 1.356459418615594e+00 1.356459418611651e+00 3.94307e-12 5.40574e-11 3 1.271222626576694e+00 1.271222626570463e+00 6.23057e-12 1.45582e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 -1.338926553789955e+00 -1.338926553789332e+00 6.22169e-13 2.73392e-10 2 1.018545830762987e+00 1.018545830787898e+00 2.49103e-11 2.83646e-10 3 1.180153339813595e+00 1.180153339805041e+00 8.55471e-12 2.57474e-10 ----------------------------------------------------------------------------------------------------- 3 Ta 1 -5.673654813657469e-01 -5.673654814024750e-01 3.67281e-11 1.19734e-10 2 2.980063002731616e-01 2.980063001852044e-01 8.79572e-11 1.63059e-10 3 -6.944666040906676e-01 -6.944666041410990e-01 5.04313e-11 2.80736e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 4.567860078390755e-01 4.567860078604038e-01 2.13283e-11 1.39681e-10 2 -8.042388341919414e-01 -8.042388341947002e-01 2.75879e-12 6.85837e-10 3 -6.772852979301359e-01 -6.772852979391563e-01 9.02034e-12 1.69659e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 1.276826964325672e+00 1.276826964318866e+00 6.80567e-12 1.49792e-10 2 -2.677894509904149e-01 -2.677894509985036e-01 8.08870e-12 2.03944e-10 3 6.412690806024269e-01 6.412690806691687e-01 6.67417e-11 1.22938e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -1.265286229849635e+00 -1.265286229834192e+00 1.54430e-11 9.14391e-11 2 9.246123412335147e-02 9.246123413091498e-02 7.56351e-12 6.93651e-10 3 1.670911258025364e+00 1.670911258041471e+00 1.61078e-11 4.34635e-11 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -1.526432019074654e+00 -1.526432019126132e+00 5.14777e-11 1.26534e-10 2 1.600523047548164e+00 1.600523047559816e+00 1.16520e-11 1.40433e-10 3 1.789247809628093e-01 1.789247809205428e-01 4.22665e-11 4.63082e-11 ----------------------------------------------------------------------------------------------------- 8 Ta 1 2.045541621454175e+00 2.045541621349767e+00 1.04408e-10 5.55988e-10 2 6.959612806032629e-01 6.959612805733818e-01 2.98811e-11 5.29220e-10 3 -8.512876776120735e-01 -8.512876775231858e-01 8.88877e-11 3.03529e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 7.639350628977355e-01 7.639350629034133e-01 5.67779e-12 2.12733e-10 2 1.130859224561588e-02 1.130859219400382e-02 5.16121e-11 5.49486e-11 3 8.326535808753150e-01 8.326535808751503e-01 1.64757e-13 8.52349e-11 ----------------------------------------------------------------------------------------------------- 10 Ta 1 1.400056865016232e-01 1.400056863939428e-01 1.07680e-10 2.06879e-10 2 -1.293162340852089e+00 -1.293162340836789e+00 1.53002e-11 3.35429e-10 3 1.393590014736218e+00 1.393590014843854e+00 1.07637e-10 6.02252e-12 ----------------------------------------------------------------------------------------------------- 11 Ta 1 7.089713227630974e-01 7.089713228130363e-01 4.99389e-11 2.77291e-10 2 1.116793967960412e+00 1.116793967999944e+00 3.95326e-11 5.74450e-10 3 -1.312069920891701e+00 -1.312069920900825e+00 9.12470e-12 1.44603e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 1.173166340561064e+00 1.173166340568568e+00 7.50355e-12 3.82889e-10 2 -1.112654749092828e+00 -1.112654749105688e+00 1.28602e-11 2.73706e-10 3 5.840086615445630e-02 5.840086609222797e-02 6.22283e-11 1.57995e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -2.883696687249636e-01 -2.883696687220311e-01 2.93243e-12 4.91893e-11 2 4.384021051264727e-01 4.384021051351212e-01 8.64853e-12 1.98487e-10 3 1.018443774796293e+00 1.018443774767915e+00 2.83782e-11 5.42683e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.086063606121506e+00 -1.086063606109985e+00 1.15215e-11 3.09701e-10 2 -1.327195401526577e+00 -1.327195401534201e+00 7.62390e-12 1.33972e-10 3 1.088532603780313e+00 1.088532603755787e+00 2.45255e-11 2.88367e-11 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -1.525240803459374e+00 -1.525240803408635e+00 5.07394e-11 1.37491e-09 2 6.193955949696630e-01 6.193955949271197e-01 4.25433e-11 3.61849e-10 3 -7.250782681037096e-01 -7.250782680392098e-01 6.44997e-11 4.19336e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 3.293340867422959e-01 3.293340867464999e-01 4.20403e-12 4.67025e-10 2 -1.612394287426068e+00 -1.612394287450737e+00 2.46687e-11 1.28374e-10 3 -2.584580020263965e-01 -2.584580020081121e-01 1.82844e-11 1.11026e-09 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.181557961898845e+00 1.181557961910175e+00 1.13300e-11 1.91792e-10 2 1.438199357545181e+00 1.438199357559776e+00 1.45954e-11 5.38729e-10 3 3.052304991662479e-01 3.052304991465300e-01 1.97179e-11 2.68260e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -1.681442456352815e+00 -1.681442455786468e+00 5.66347e-10 2.11611e-09 * 2 -1.456595939972093e+00 -1.456595939885379e+00 8.67142e-11 9.28784e-10 3 2.640531538837449e+00 2.640531538738693e+00 9.87557e-11 7.37320e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -1.333732902130872e-01 -1.333732902132469e-01 1.59622e-13 1.66366e-10 2 1.326598333756644e+00 1.326598333729661e+00 2.69835e-11 6.74891e-10 3 -1.470000493465249e+00 -1.470000493470888e+00 5.63927e-12 7.54597e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 1.063800597512954e+00 1.063800597561635e+00 4.86808e-11 6.22521e-10 2 -1.765364855517337e-01 -1.765364854679892e-01 8.37445e-11 2.23130e-09 * 3 -1.323444942026150e+00 -1.323444942015000e+00 1.11497e-11 4.95317e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 3.728203343866702e-01 3.728203343809939e-01 5.67629e-12 4.60045e-10 2 7.883913291443779e-01 7.883913292297506e-01 8.53727e-11 3.53699e-09 * 3 2.704503748862030e-01 2.704503748247605e-01 6.14425e-11 9.45616e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 -3.369057650830760e-01 -3.369057650999580e-01 1.68820e-11 2.07109e-10 2 -9.051696540598194e-01 -9.051696540607791e-01 9.59677e-13 3.19902e-09 * 3 5.456622094955043e-01 5.456622094975708e-01 2.06657e-12 3.68414e-09 * ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.243825788074283e+00 -1.243825788104448e+00 3.01654e-11 1.24450e-10 2 1.277344168327792e+00 1.277344168327020e+00 7.71827e-13 1.63312e-10 3 -1.270135807097766e+00 -1.270135807093407e+00 4.35896e-12 2.89162e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -5.708476086132316e-01 -5.708476086327308e-01 1.94992e-11 5.34806e-12 2 -9.749891992761225e-01 -9.749891992348316e-01 4.12909e-11 7.53196e-10 3 -3.544618307444897e-01 -3.544618308168558e-01 7.23661e-11 2.55204e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 1.136807861086337e+00 1.136807861086121e+00 2.16271e-13 6.34071e-10 2 3.436696852782219e-01 3.436696853063360e-01 2.81141e-11 1.65293e-10 3 3.777926864237583e-01 3.777926864039363e-01 1.98220e-11 3.16168e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -9.640320543397093e-01 -9.640320543166541e-01 2.30552e-11 9.07405e-10 2 -9.005717620607776e-01 -9.005717620620747e-01 1.29707e-12 3.06715e-10 3 -8.263519988529217e-01 -8.263519988472892e-01 5.63249e-12 2.33959e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -6.665146755719344e-01 -6.665146756134157e-01 4.14813e-11 4.49263e-09 * 2 -6.057159085973532e-01 -6.057159085059856e-01 9.13677e-11 5.79836e-10 3 -5.905915012470032e-01 -5.905915012865440e-01 3.95408e-11 1.81034e-09 ----------------------------------------------------------------------------------------------------- 28 Ta 1 6.805900369342835e-01 6.805900369321972e-01 2.08633e-12 1.90750e-10 2 -8.636565093179549e-01 -8.636565093055867e-01 1.23682e-11 4.19907e-10 3 -7.168686796355509e-01 -7.168686796329296e-01 2.62135e-12 5.50934e-11 ----------------------------------------------------------------------------------------------------- 29 Ta 1 1.716079624206198e+00 1.716079624203360e+00 2.83751e-12 2.48295e-10 2 1.511773857082618e+00 1.511773857224619e+00 1.42001e-10 1.35389e-09 3 -3.935907273740515e-01 -3.935907274664638e-01 9.24124e-11 1.48160e-09 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -1.639859280200685e+00 -1.639859280217861e+00 1.71763e-11 2.26000e-10 2 -1.674297136453415e+00 -1.674297136461387e+00 7.97229e-12 9.02010e-11 3 -2.903597403796067e-01 -2.903597403766237e-01 2.98306e-12 2.40683e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -7.044982530524753e-01 -7.044982530682493e-01 1.57740e-11 1.92044e-10 2 5.582833854237574e-01 5.582833854315552e-01 7.79776e-12 1.32529e-10 3 -1.372871659107106e+00 -1.372871659085351e+00 2.17548e-11 3.64446e-10 ----------------------------------------------------------------------------------------------------- 32 Ta 1 1.260451370273845e+00 1.260451370223584e+00 5.02609e-11 2.92786e-09 * 2 -5.171498294180875e-01 -5.171498294339455e-01 1.58580e-11 2.02169e-09 * 3 -3.464460845480704e-01 -3.464460845487041e-01 6.33715e-13 3.24423e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 4.56397e-09 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 = Ti | a0 = 4.133002281188965 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 3.308783804602220e-01 3.308783805074585e-01 4.72365e-11 1.20145e-10 2 2.002776461051514e-01 2.002776461477111e-01 4.25597e-11 1.33786e-10 3 3.381256865986075e-01 3.381256866038150e-01 5.20756e-12 4.72116e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -2.369437667686544e-01 -2.369437668008410e-01 3.21866e-11 9.76997e-11 2 -3.197949393810322e-01 -3.197949393413195e-01 3.97127e-11 1.15036e-10 3 9.699802527271258e-01 9.699802527367720e-01 9.64617e-12 9.90426e-11 ----------------------------------------------------------------------------------------------------- 3 Ti 1 1.782261762423776e-01 1.782261762029682e-01 3.94094e-11 2.91935e-10 2 -1.633137500472346e+00 -1.633137500477191e+00 4.84479e-12 1.60905e-09 * 3 -3.120263932338205e-01 -3.120263932363596e-01 2.53908e-12 5.30252e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 1.493686717392989e+00 1.493686717372200e+00 2.07891e-11 3.91154e-11 2 1.759462459885017e+00 1.759462459900556e+00 1.55391e-11 3.48630e-11 3 -4.054720889610326e-01 -4.054720889469344e-01 1.40982e-11 3.77112e-09 * ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.401486661244483e-01 -1.401486661215329e-01 2.91539e-12 9.06781e-11 2 4.749668545249893e-01 4.749668545289072e-01 3.91792e-12 2.16939e-11 3 4.161523137140291e-01 4.161523137169289e-01 2.89985e-12 3.45399e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 1.076106135013737e-02 1.076106133509289e-02 1.50445e-11 2.87203e-11 2 -1.336945136110332e-01 -1.336945136124758e-01 1.44265e-12 9.51475e-12 3 2.051125219084541e-01 2.051125218989989e-01 9.45524e-12 8.91812e-11 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -9.053682472678741e-02 -9.053682472674421e-02 4.32016e-14 1.90013e-11 2 3.048292844234938e-01 3.048292844018375e-01 2.16563e-11 4.48678e-11 3 -4.101576329270706e-01 -4.101576329580300e-01 3.09593e-11 1.33237e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -2.779397011411049e-01 -2.779397011536207e-01 1.25158e-11 6.94052e-11 2 -5.081502598072798e-01 -5.081502597938186e-01 1.34612e-11 2.16788e-10 3 -2.156496784212416e+00 -2.156496784200677e+00 1.17391e-11 1.97869e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 2.864766774096060e-01 2.864766774132559e-01 3.64991e-12 9.56409e-11 2 -1.570249205178684e-01 -1.570249205243196e-01 6.45123e-12 1.19841e-10 3 2.570028623266267e-01 2.570028623190164e-01 7.61030e-12 3.51476e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -1.190474295635461e+00 -1.190474295650426e+00 1.49647e-11 1.39045e-10 2 5.650062004749833e-01 5.650062004635865e-01 1.13968e-11 1.25556e-10 3 -4.603378685882320e-01 -4.603378685925847e-01 4.35274e-12 5.00145e-11 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -1.953761685518498e+00 -1.953761685490739e+00 2.77598e-11 1.73249e-10 2 1.337562149765403e+00 1.337562149763773e+00 1.63003e-12 2.62126e-11 3 -9.323115447586845e-01 -9.323115447715237e-01 1.28392e-11 1.79997e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 8.632414042759440e-02 8.632414042895073e-02 1.35633e-12 2.80370e-11 2 -2.611997883808944e-01 -2.611997883646479e-01 1.62465e-11 9.57656e-11 3 6.489632357972357e-01 6.489632357875507e-01 9.68503e-12 1.20258e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 1.309804821125008e+00 1.309804821116637e+00 8.37130e-12 1.51184e-10 2 -9.197109073608833e-01 -9.197109073633744e-01 2.49101e-12 1.82705e-10 3 4.973584935335797e-01 4.973584935336732e-01 9.34808e-14 2.34389e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 3.823328571257167e-01 3.823328571066636e-01 1.90531e-11 9.13148e-11 2 1.935333320865783e-01 1.935333320783542e-01 8.22406e-12 1.59553e-09 * 3 -3.079111100889116e-02 -3.079111100705250e-02 1.83866e-12 8.53785e-12 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -5.475698733637435e-01 -5.475698733540781e-01 9.66538e-12 1.85071e-09 * 2 3.123378877570644e-01 3.123378877446940e-01 1.23704e-11 2.65465e-10 3 -1.579868068645481e-01 -1.579868068640547e-01 4.93411e-13 2.74755e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 6.178967317736563e-01 6.178967317663193e-01 7.33702e-12 5.05387e-11 2 -2.365856044776209e-01 -2.365856045074538e-01 2.98329e-11 3.18545e-09 * 3 7.821928522651199e-01 7.821928522712037e-01 6.08380e-12 7.08874e-11 ----------------------------------------------------------------------------------------------------- 17 Ti 1 2.304231108181464e-01 2.304231107903061e-01 2.78403e-11 6.98087e-10 2 -9.195002643827277e-01 -9.195002643840270e-01 1.29929e-12 5.40246e-10 3 9.700492537854724e-01 9.700492537660437e-01 1.94287e-11 3.84508e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -6.961999187558174e-01 -6.961999187503025e-01 5.51492e-12 2.06449e-10 2 -1.014520242333949e+00 -1.014520242364991e+00 3.10425e-11 9.56134e-10 3 -1.188915742724247e+00 -1.188915742665021e+00 5.92260e-11 2.72077e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 3.053562057171638e-01 3.053562057027098e-01 1.44540e-11 1.12457e-10 2 -6.706987410861537e-01 -6.706987410792500e-01 6.90370e-12 9.74050e-10 3 -6.673758665383435e-02 -6.673758663595672e-02 1.78776e-11 2.11327e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -8.990922975740315e-01 -8.990922975788421e-01 4.81060e-12 6.13886e-10 2 -6.654376653524740e-01 -6.654376652941576e-01 5.83164e-11 1.03025e-10 3 2.189861389454114e-01 2.189861389636716e-01 1.82602e-11 3.30892e-09 * ----------------------------------------------------------------------------------------------------- 21 Ti 1 -5.948450984945215e-01 -5.948450985263450e-01 3.18235e-11 3.64838e-10 2 2.827104001394216e-01 2.827104001452533e-01 5.83172e-12 2.53898e-10 3 4.490795273902035e-01 4.490795273950839e-01 4.88043e-12 7.61688e-11 ----------------------------------------------------------------------------------------------------- 22 Ti 1 1.983695215205129e-01 1.983695215026389e-01 1.78740e-11 9.66364e-10 2 -9.262503458789857e-01 -9.262503459338221e-01 5.48364e-11 4.98209e-10 3 -4.051456930609635e-01 -4.051456931341785e-01 7.32150e-11 1.11052e-06 * ----------------------------------------------------------------------------------------------------- 23 Ti 1 -3.583695639176008e-01 -3.583695639106148e-01 6.98597e-12 2.02438e-11 2 4.797790970378563e-01 4.797790970497040e-01 1.18477e-11 6.77574e-10 3 -4.126998641732618e-01 -4.126998641815763e-01 8.31446e-12 3.50647e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 7.649570125395421e-01 7.649570125366947e-01 2.84739e-12 5.83110e-11 2 -4.538908774347483e-01 -4.538908774351497e-01 4.01401e-13 6.50979e-11 3 1.553680247763316e+00 1.553680247842805e+00 7.94893e-11 2.51722e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 3.962672429810688e-01 3.962672429827579e-01 1.68909e-12 4.96401e-10 2 1.909387575132509e+00 1.909387575116693e+00 1.58162e-11 5.39497e-11 3 -4.421863810546422e-01 -4.421863810600836e-01 5.44137e-12 5.53579e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -2.552352576464453e-01 -2.552352576106818e-01 3.57635e-11 2.95278e-10 2 -5.390564243984203e-01 -5.390564243807134e-01 1.77068e-11 1.27290e-10 3 -5.654593646488665e-01 -5.654593646062989e-01 4.25676e-11 2.07298e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 3.266459044506923e-01 3.266459044096000e-01 4.10924e-11 4.28600e-10 2 5.029061128201733e-01 5.029061128444059e-01 2.42326e-11 7.09224e-11 3 -2.501647519859374e-01 -2.501647520306522e-01 4.47148e-11 1.11971e-09 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -2.421397208101930e-02 -2.421397207613686e-02 4.88245e-12 6.75943e-11 2 -2.297582533012925e-01 -2.297582532892404e-01 1.20521e-11 1.03215e-10 3 -1.531484246526961e-01 -1.531484246520796e-01 6.16535e-13 4.31122e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 3.627835662878126e-01 3.627835662785068e-01 9.30583e-12 3.94556e-10 2 8.523016266679431e-01 8.523016266941502e-01 2.62071e-11 6.17183e-11 3 1.449070288836986e+00 1.449070288815183e+00 2.18034e-11 9.31713e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 1.837988685034721e-01 1.837988685120791e-01 8.60698e-12 2.61108e-09 * 2 -1.769779827869195e-01 -1.769779828072542e-01 2.03348e-11 9.84625e-11 3 -2.561865718516366e-01 -2.561865718523114e-01 6.74738e-13 2.62005e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -3.000034288137190e-01 -3.000034288252429e-01 1.15239e-11 1.00734e-10 2 9.128550429211962e-01 9.128550428594403e-01 6.17559e-11 2.45507e-10 3 3.531773028806972e-01 3.531773028353200e-01 4.53771e-11 3.58766e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 1.003453544361347e-01 1.003453544658665e-01 2.97318e-11 9.02040e-11 2 -3.225264387771526e-01 -3.225264387635779e-01 1.35747e-11 3.46061e-11 3 -5.027063671120842e-01 -5.027063671011557e-01 1.09285e-11 1.25899e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 1.39805e-09 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 = Zr | a0 = 4.532810211181641 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 2.719443125466130e-01 2.719443125750524e-01 2.84394e-11 9.56731e-11 2 8.062820124651973e-02 8.062820127804604e-02 3.15263e-11 1.11362e-10 3 5.887910280595868e-01 5.887910281109121e-01 5.13253e-11 2.44945e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -6.177112042482825e-01 -6.177112042489543e-01 6.71796e-13 3.84792e-10 2 -2.806868511393923e-01 -2.806868511127844e-01 2.66079e-11 4.00770e-09 * 3 9.426626212525716e-01 9.426626212551166e-01 2.54496e-12 6.68128e-11 ----------------------------------------------------------------------------------------------------- 3 Zr 1 6.550868259056324e-01 6.550868258897944e-01 1.58380e-11 5.59459e-11 2 -4.162948500001706e-01 -4.162948499654901e-01 3.46805e-11 2.40005e-10 3 -5.847889844703598e-01 -5.847889844835286e-01 1.31688e-11 1.32865e-10 ----------------------------------------------------------------------------------------------------- 4 Zr 1 1.003894598767512e+00 1.003894598738083e+00 2.94285e-11 1.86023e-10 2 6.642274891387481e-01 6.642274891438699e-01 5.12179e-12 3.00158e-10 3 -1.499438980406760e+00 -1.499438980393711e+00 1.30487e-11 1.75611e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -4.282881794632867e-01 -4.282881794641059e-01 8.19178e-13 1.07515e-10 2 3.375352216049127e-02 3.375352216736612e-02 6.87484e-12 1.40779e-10 3 1.934873401117805e-01 1.934873401282391e-01 1.64586e-11 1.34271e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 4.353304088599151e-01 4.353304088838119e-01 2.38967e-11 4.16783e-10 2 8.961995255317807e-01 8.961995255423642e-01 1.05834e-11 1.12232e-10 3 -9.745889524321075e-01 -9.745889524464258e-01 1.43183e-11 1.99949e-10 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -4.387060279673161e-02 -4.387060282875285e-02 3.20212e-11 4.50724e-11 2 -8.028690678619474e-01 -8.028690678615074e-01 4.40092e-13 8.11912e-11 3 8.999622778836468e-01 8.999622779048336e-01 2.11868e-11 2.47324e-10 ----------------------------------------------------------------------------------------------------- 8 Zr 1 -2.032658711211424e+00 -2.032658711260337e+00 4.89129e-11 3.30082e-10 2 -1.652125107330099e+00 -1.652125107318805e+00 1.12936e-11 2.34568e-10 3 5.540569327002471e-01 5.540569327030483e-01 2.80120e-12 1.35998e-10 ----------------------------------------------------------------------------------------------------- 9 Zr 1 3.438349376711033e-01 3.438349376786179e-01 7.51460e-12 9.86379e-11 2 -6.225530421867594e-01 -6.225530422255164e-01 3.87570e-11 1.10264e-10 3 6.670100669305896e-02 6.670100667728680e-02 1.57722e-11 7.11393e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 2.477240473290542e-01 2.477240473308014e-01 1.74719e-12 2.11105e-10 2 -3.900064221136901e-01 -3.900064221329465e-01 1.92563e-11 1.82699e-10 3 1.253267233663185e-01 1.253267233989114e-01 3.25929e-11 3.14816e-11 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -9.631340025065104e-01 -9.631340025422821e-01 3.57717e-11 2.27702e-10 2 2.050247776695687e+00 2.050247776658506e+00 3.71809e-11 3.81746e-10 3 -1.059247977422383e+00 -1.059247977411528e+00 1.08542e-11 1.32087e-10 ----------------------------------------------------------------------------------------------------- 12 Zr 1 6.427886292113698e-01 6.427886293431990e-01 1.31829e-10 3.73765e-10 2 -5.385364994809419e-02 -5.385364993535404e-02 1.27401e-11 9.06364e-12 3 4.626998489585999e-01 4.626998489477933e-01 1.08067e-11 2.33373e-10 ----------------------------------------------------------------------------------------------------- 13 Zr 1 -3.542995240123423e-01 -3.542995240318602e-01 1.95179e-11 1.73631e-10 2 3.157626238893284e-01 3.157626238396048e-01 4.97236e-11 4.02850e-10 3 1.272287591889050e-01 1.272287591338498e-01 5.50553e-11 3.17015e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 3.324248685346657e-01 3.324248685661843e-01 3.15186e-11 6.91830e-11 2 8.897967199016781e-01 8.897967199064880e-01 4.80993e-12 1.56723e-09 * 3 -8.957926090330548e-01 -8.957926090632359e-01 3.01811e-11 3.00898e-10 ----------------------------------------------------------------------------------------------------- 15 Zr 1 1.058081843359753e+00 1.058081843350742e+00 9.01124e-12 1.78501e-10 2 -1.776110419698737e+00 -1.776110419689581e+00 9.15601e-12 1.52283e-10 3 -1.110902336658058e+00 -1.110902336677286e+00 1.92280e-11 1.78785e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -2.093228432482002e+00 -2.093228432461149e+00 2.08531e-11 1.56048e-09 * 2 1.102941741896668e+00 1.102941741897494e+00 8.25562e-13 5.43243e-11 3 -5.725764093557220e-01 -5.725764093343494e-01 2.13726e-11 1.26069e-09 * ----------------------------------------------------------------------------------------------------- 17 Zr 1 2.383792677208785e-01 2.383792677510496e-01 3.01711e-11 1.13894e-10 2 -2.606263165455942e-01 -2.606263165188356e-01 2.67586e-11 1.09666e-09 3 1.209797904041965e-01 1.209797904089451e-01 4.74859e-12 5.71697e-11 ----------------------------------------------------------------------------------------------------- 18 Zr 1 6.384014885065883e-01 6.384014884867192e-01 1.98691e-11 2.10925e-10 2 -2.981054380906993e-01 -2.981054381593917e-01 6.86924e-11 5.55732e-09 * 3 -5.395268776206826e-01 -5.395268776271045e-01 6.42186e-12 7.36628e-10 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -8.122299639648015e-01 -8.122299639901177e-01 2.53162e-11 1.71367e-10 2 -3.648396867992979e-01 -3.648396868619694e-01 6.26715e-11 3.03775e-10 3 2.381212367021790e-01 2.381212366539510e-01 4.82280e-11 2.20855e-11 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -2.001731704413056e-01 -2.001731704390944e-01 2.21118e-12 2.05213e-10 2 -2.033164211137490e-01 -2.033164211093634e-01 4.38563e-12 1.40597e-09 * 3 7.166998107348895e-01 7.166998107289732e-01 5.91638e-12 1.00748e-10 ----------------------------------------------------------------------------------------------------- 21 Zr 1 7.910686742908306e-01 7.910686744092380e-01 1.18407e-10 1.87024e-11 2 7.829615592581501e-01 7.829615592473651e-01 1.07850e-11 1.28825e-09 * 3 3.129331324053210e-01 3.129331323887891e-01 1.65319e-11 1.92508e-09 * ----------------------------------------------------------------------------------------------------- 22 Zr 1 -6.230327448435075e-01 -6.230327448615489e-01 1.80415e-11 6.77837e-10 2 -9.248581991859444e-01 -9.248581991638456e-01 2.20988e-11 5.77475e-09 * 3 7.790153248954016e-01 7.790153249676240e-01 7.22225e-11 2.87751e-09 * ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.209870610997263e-02 -1.209870611143112e-02 1.45849e-12 6.11154e-10 2 2.854643228028534e-01 2.854643228470238e-01 4.41704e-11 9.85762e-10 3 -4.872345326500445e-01 -4.872345326424692e-01 7.57522e-12 4.03258e-11 ----------------------------------------------------------------------------------------------------- 24 Zr 1 2.966989117945726e-01 2.966989117894563e-01 5.11624e-12 1.41063e-09 * 2 6.431033295702258e-01 6.431033294944621e-01 7.57636e-11 3.04255e-10 3 -1.046757821756156e+00 -1.046757821713395e+00 4.27605e-11 3.71066e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 3.743953952020954e-01 3.743953951928283e-01 9.26714e-12 1.29512e-10 2 9.608093208132346e-01 9.608093208677030e-01 5.44684e-11 1.44640e-10 3 2.690849039871273e-01 2.690849040122952e-01 2.51679e-11 4.24284e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 2.472792003159032e-01 2.472792003073867e-01 8.51644e-12 6.29949e-10 2 -9.384626090005740e-01 -9.384626089848707e-01 1.57033e-11 2.04352e-10 3 -2.322872669131546e-01 -2.322872669385972e-01 2.54426e-11 1.41106e-09 * ----------------------------------------------------------------------------------------------------- 27 Zr 1 7.576324045563846e-01 7.576324045636704e-01 7.28584e-12 1.67126e-10 2 -8.595283436651422e-01 -8.595283436611477e-01 3.99447e-12 2.46878e-10 3 -6.413298733248619e-01 -6.413298733296248e-01 4.76286e-12 2.37731e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 -5.112224348738653e-01 -5.112224349023975e-01 2.85322e-11 3.80970e-10 2 3.858665499650743e-01 3.858665499381931e-01 2.68812e-11 4.52991e-11 3 -2.145119483590132e-01 -2.145119483886359e-01 2.96226e-11 7.21796e-11 ----------------------------------------------------------------------------------------------------- 29 Zr 1 8.057318245245471e-01 8.057318245710099e-01 4.64628e-11 4.20029e-09 * 2 7.848098914787648e-01 7.848098914511763e-01 2.75885e-11 4.89625e-11 3 2.540255397905375e+00 2.540255397912377e+00 7.00151e-12 9.44897e-11 ----------------------------------------------------------------------------------------------------- 30 Zr 1 1.532347851484330e-01 1.532347851381891e-01 1.02439e-11 5.22642e-11 2 4.968138734788732e-01 4.968138734646186e-01 1.42545e-11 2.14133e-10 3 2.013746112419078e+00 2.013746112411183e+00 7.89502e-12 1.03109e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -5.938339907438911e-01 -5.938339907232502e-01 2.06409e-11 8.48941e-11 2 1.749725743107229e-01 1.749725743249061e-01 1.41833e-11 4.19646e-11 3 -3.596808957605240e-01 -3.596808957304572e-01 3.00668e-11 3.43401e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -8.150756547927795e-03 -8.150756539147284e-03 8.78051e-12 1.80190e-10 2 -7.041225974589098e-01 -7.041225974325731e-01 2.63367e-11 4.19592e-11 3 -7.330867815054016e-01 -7.330867814779468e-01 2.74548e-11 2.60840e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 1.07726e-09 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 = Hf Nb Ta Ti Zr | a0 = 4.306312833261292 | (Configuration in file "config-HfNbTaTiZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hf 1 1.011998053278625e+00 1.011998053323288e+00 4.46625e-11 8.55732e-10 2 1.180039638232941e+00 1.180039638191628e+00 4.13121e-11 8.65743e-11 3 1.045025202071524e+00 1.045025202065608e+00 5.91638e-12 8.11891e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -1.345796187881234e+00 -1.345796189127723e+00 1.24649e-09 7.39543e-10 2 -2.838258226858875e-01 -2.838258231043042e-01 4.18417e-10 1.42076e-09 3 7.557206191504678e-01 7.557206191178394e-01 3.26285e-11 1.14344e-09 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -1.187547605710756e+00 -1.187547605676059e+00 3.46969e-11 2.52841e-10 2 5.114464225025929e-01 5.114464225481726e-01 4.55798e-11 6.10883e-09 * 3 -1.974168892796556e-01 -1.974168893204734e-01 4.08178e-11 1.28781e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 1.216040417026932e+00 1.216040417052018e+00 2.50857e-11 5.63627e-11 2 -6.688923675374427e-01 -6.688923675434134e-01 5.97067e-12 4.71413e-10 3 -7.522634376663233e-01 -7.522634376767549e-01 1.04315e-11 7.68219e-11 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -4.031713201307099e-01 -4.031713201332682e-01 2.55834e-12 3.24000e-10 2 -1.192222661096861e+00 -1.192222661193194e+00 9.63327e-11 1.98062e-10 3 -1.255195096047024e+00 -1.255195096032091e+00 1.49332e-11 3.48617e-11 ----------------------------------------------------------------------------------------------------- 6 Hf 1 2.916103177376078e-01 2.916103177283173e-01 9.29051e-12 2.89990e-11 2 1.311312790672067e+00 1.311312790676632e+00 4.56457e-12 6.86211e-11 3 -7.420664505688702e-01 -7.420664505689936e-01 1.23346e-13 5.73361e-11 ----------------------------------------------------------------------------------------------------- 7 Hf 1 5.606642464972139e-01 5.606642464972925e-01 7.86038e-14 6.24117e-11 2 -7.542774967856369e-01 -7.542774967817583e-01 3.87868e-12 2.61740e-09 3 1.497128953898359e+00 1.497128953885115e+00 1.32441e-11 5.54421e-09 * ----------------------------------------------------------------------------------------------------- 8 Hf 1 -8.875213615899850e-01 -8.875213616544551e-01 6.44701e-11 5.25969e-09 * 2 1.253730565993192e+00 1.253730565983912e+00 9.28013e-12 2.78271e-11 3 2.487310651091600e+00 2.487310651167899e+00 7.62994e-11 1.46785e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.007437026116428e+00 1.007437026127106e+00 1.06779e-11 5.28168e-10 2 9.524938566752533e-02 9.524938563455733e-02 3.29680e-11 9.43752e-10 3 1.266511954007469e+00 1.266511954015474e+00 8.00515e-12 6.36737e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -6.579481157210901e-02 -6.579481154476843e-02 2.73406e-11 2.33777e-10 2 -5.040006764366265e-01 -5.040006764558511e-01 1.92246e-11 4.42488e-11 3 6.091666659970618e-01 6.091666660015534e-01 4.49163e-12 6.66631e-10 ----------------------------------------------------------------------------------------------------- 11 Nb 1 8.186651943711211e-01 8.186651943771001e-01 5.97900e-12 5.75325e-09 * 2 -6.705534330582026e-01 -6.705534330891064e-01 3.09038e-11 2.75645e-09 3 -2.426301360171078e+00 -2.426301360156271e+00 1.48077e-11 2.44112e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 2.238085966204084e-01 2.238085966274063e-01 6.99793e-12 8.60310e-11 2 -9.224926713656059e-02 -9.224926714088423e-02 4.32364e-12 4.28671e-11 3 -9.802868257141424e-01 -9.802868257166386e-01 2.49623e-12 2.56434e-10 ----------------------------------------------------------------------------------------------------- 13 Nb 1 2.841273124533913e-01 2.841273123754278e-01 7.79635e-11 1.52789e-09 2 5.927555038528070e-01 5.927555031147569e-01 7.38050e-10 9.85393e-10 3 5.202248519244119e-01 5.202248519135864e-01 1.08256e-11 6.25465e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -7.415672358943407e-01 -7.415672358863474e-01 7.99327e-12 1.23490e-09 2 -7.361620236646766e-01 -7.361620236643748e-01 3.01870e-13 1.27993e-10 3 6.667783196644113e-01 6.667783196751712e-01 1.07599e-11 2.42640e-10 ----------------------------------------------------------------------------------------------------- 15 Ta 1 1.083496642187831e+00 1.083496642147371e+00 4.04601e-11 6.46351e-10 2 2.916892748229383e-01 2.916892748607907e-01 3.78524e-11 1.16347e-09 3 -9.252160975204007e-01 -9.252160975314327e-01 1.10321e-11 5.47834e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -9.447978822312580e-01 -9.447978822330830e-01 1.82498e-12 5.32570e-09 * 2 -5.614834712133641e-01 -5.614834710733769e-01 1.39987e-10 5.97797e-10 3 -7.757167530541897e-01 -7.757167530815688e-01 2.73791e-11 1.16876e-08 * ----------------------------------------------------------------------------------------------------- 17 Ti 1 -3.205815646382923e-01 -3.205815646360610e-01 2.23127e-12 9.83402e-10 2 2.626321127161917e-01 2.626321127122673e-01 3.92447e-12 1.64039e-10 3 -8.487720467433157e-01 -8.487720467236994e-01 1.96163e-11 1.19640e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 1.824022564996366e+00 1.824022565001809e+00 5.44320e-12 5.79377e-11 2 -4.217806453625726e-01 -4.217806453340645e-01 2.85081e-11 4.76346e-10 3 -1.089862084316294e+00 -1.089862084284463e+00 3.18316e-11 1.45999e-10 ----------------------------------------------------------------------------------------------------- 19 Hf 1 6.507373614357882e-01 6.507373614221996e-01 1.35886e-11 1.72873e-10 2 6.701568278653285e-01 6.701568278807212e-01 1.53927e-11 1.52821e-10 3 -5.375197398056963e-02 -5.375197397447419e-02 6.09544e-12 4.43827e-11 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -1.652810247187380e+00 -1.652810247157932e+00 2.94473e-11 2.55215e-10 2 -9.608113150557511e-01 -9.608113150794061e-01 2.36550e-11 2.00566e-10 3 1.338765252734068e+00 1.338765252745630e+00 1.15628e-11 9.27669e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -3.151310988268241e-01 -3.151310988304407e-01 3.61666e-12 1.90409e-10 2 9.964694313505692e-01 9.964694314121481e-01 6.15789e-11 1.57720e-09 3 -5.392262385013232e-01 -5.392262385204095e-01 1.90863e-11 3.50678e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -1.352785708451495e+00 -1.352785708464896e+00 1.34011e-11 7.61635e-11 2 7.723768679717807e-01 7.723768679637870e-01 7.99372e-12 5.95381e-10 3 -3.066723407199710e-01 -3.066723406952877e-01 2.46833e-11 2.06051e-10 ----------------------------------------------------------------------------------------------------- 23 Hf 1 1.015623333768799e-01 1.015623333593757e-01 1.75042e-11 7.58754e-11 2 -2.719872896393147e-01 -2.719872896981276e-01 5.88128e-11 1.10108e-10 3 7.815997056443239e-01 7.815997056310400e-01 1.32839e-11 9.33009e-09 * ----------------------------------------------------------------------------------------------------- 24 Ta 1 3.265883539370261e-01 3.265883539380547e-01 1.02857e-12 2.49370e-10 2 7.665458416154451e-02 7.665458422520620e-02 6.36617e-11 2.92719e-10 3 -1.124112196196017e+00 -1.124112196212179e+00 1.61620e-11 1.22026e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -1.463396477453125e+00 -1.463396477459179e+00 6.05471e-12 4.89639e-11 2 -1.706319610644653e+00 -1.706319610606561e+00 3.80920e-11 1.96425e-10 3 -9.625689009518756e-02 -9.625689011883935e-02 2.36518e-11 5.46402e-09 * ----------------------------------------------------------------------------------------------------- 26 Ta 1 2.192975385058255e+00 2.192975385014395e+00 4.38600e-11 3.87062e-09 * 2 1.846008179783176e+00 1.846008179729160e+00 5.40157e-11 2.75108e-10 3 -3.565785024380747e-02 -3.565785035167109e-02 1.07864e-10 3.03761e-10 ----------------------------------------------------------------------------------------------------- 27 Nb 1 1.803069128051425e+00 1.803069128081032e+00 2.96070e-11 1.30219e-10 2 2.148925735823774e-01 2.148925736140969e-01 3.17195e-11 1.03301e-08 * 3 -4.266303456516096e-01 -4.266303455974040e-01 5.42056e-11 2.87351e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 -1.621844648749227e+00 -1.621844648824201e+00 7.49745e-11 1.60931e-09 2 9.120814960354153e-01 9.120814960287773e-01 6.63802e-12 7.81429e-11 3 1.817029943432749e+00 1.817029943454360e+00 2.16107e-11 4.43846e-09 * ----------------------------------------------------------------------------------------------------- 29 Nb 1 1.014460167971377e-02 1.014460141397589e-02 2.65738e-10 6.87413e-10 2 -1.093292597051905e+00 -1.093292596896593e+00 1.55312e-10 2.34742e-09 3 6.272071823819656e-01 6.272071823353728e-01 4.65928e-11 4.22408e-10 ----------------------------------------------------------------------------------------------------- 30 Hf 1 -2.530744173481447e-01 -2.530744172402491e-01 1.07896e-10 1.39626e-09 2 -5.520602693957963e-01 -5.520602694675201e-01 7.17237e-11 1.56554e-10 3 1.052114268239070e+00 1.052114268242601e+00 3.53162e-12 5.54856e-10 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -1.163278578023553e+00 -1.163278578008720e+00 1.48321e-11 4.66418e-11 2 -3.764713859191077e-02 -3.764713857242050e-02 1.94903e-11 2.52323e-10 3 -1.312717111369857e+00 -1.312717111348203e+00 2.16538e-11 4.43443e-11 ----------------------------------------------------------------------------------------------------- 32 Zr 1 3.121516108634203e-01 3.121516108383384e-01 2.50819e-11 4.63628e-10 2 -4.799295698532828e-01 -4.799295698536988e-01 4.16001e-13 1.30652e-10 3 -5.764615823978435e-01 -5.764615823852104e-01 1.26331e-11 1.58193e-09 ----------------------------------------------------------------------------------------------------- * 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 = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 2.61950e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.61950e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 2.61950e-08 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.