!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 3.452174686939761e-01 3.03134e-11 7.85149e-10 2 -4.034925248146958e-01 -4.034925247997970e-01 1.48989e-11 7.47241e-11 3 -6.236895645267019e-01 -6.236895645171604e-01 9.54148e-12 6.09734e-11 ----------------------------------------------------------------------------------------------------- 2 Hf 1 -5.907346505150736e-01 -5.907346505398042e-01 2.47307e-11 1.45218e-09 2 5.293702255887290e-01 5.293702255999625e-01 1.12335e-11 1.56167e-11 3 8.374248192884756e-01 8.374248192896129e-01 1.13731e-12 2.59768e-11 ----------------------------------------------------------------------------------------------------- 3 Hf 1 7.665326549974886e-01 7.665326550019298e-01 4.44123e-12 3.80243e-10 2 1.356581809645164e-01 1.356581809379928e-01 2.65236e-11 1.13855e-09 3 -3.919757419801240e-01 -3.919757419760816e-01 4.04232e-12 3.53814e-10 ----------------------------------------------------------------------------------------------------- 4 Hf 1 6.817875470389159e-01 6.817875470651172e-01 2.62014e-11 2.00434e-10 2 1.244738563242899e+00 1.244738563318518e+00 7.56193e-11 2.91363e-10 3 6.820167002533170e-01 6.820167002658726e-01 1.25556e-11 1.38594e-10 ----------------------------------------------------------------------------------------------------- 5 Hf 1 3.881351017784552e-01 3.881351018281950e-01 4.97398e-11 1.07858e-08 * 2 1.742507083568502e-01 1.742507083726817e-01 1.58315e-11 5.33955e-11 3 3.777642953554877e-01 3.777642953518338e-01 3.65391e-12 2.79549e-10 ----------------------------------------------------------------------------------------------------- 6 Hf 1 -7.552037760056048e-01 -7.552037760042671e-01 1.33771e-12 2.36085e-10 2 4.139318686703174e-01 4.139318686565008e-01 1.38166e-11 4.97321e-10 3 6.045028011595370e-01 6.045028011336249e-01 2.59122e-11 6.77044e-10 ----------------------------------------------------------------------------------------------------- 7 Hf 1 6.788695757314643e-01 6.788695757258552e-01 5.60918e-12 4.18199e-11 2 -1.571611564877732e+00 -1.571611564888453e+00 1.07216e-11 7.39828e-11 3 -1.880300104995676e+00 -1.880300105003103e+00 7.42628e-12 1.41181e-10 ----------------------------------------------------------------------------------------------------- 8 Hf 1 -1.637678732980658e+00 -1.637678732995578e+00 1.49201e-11 7.40985e-12 2 -1.573894877645423e+00 -1.573894877649215e+00 3.79252e-12 2.11275e-10 3 -9.165115547931381e-01 -9.165115548326794e-01 3.95414e-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 3.03582e-11 9.54150e-11 3 -7.764485942773427e-01 -7.764485943068631e-01 2.95204e-11 1.16623e-10 ----------------------------------------------------------------------------------------------------- 10 Hf 1 -7.391770718964906e-01 -7.391770718973809e-01 8.90288e-13 1.45170e-10 2 4.892948925789979e-01 4.892948925718889e-01 7.10904e-12 4.77507e-10 3 -7.016315254842529e-01 -7.016315254651241e-01 1.91288e-11 8.94752e-11 ----------------------------------------------------------------------------------------------------- 11 Hf 1 -7.588267607614432e-01 -7.588267607343173e-01 2.71259e-11 1.79238e-10 2 -1.043335530391076e+00 -1.043335530446360e+00 5.52840e-11 4.41006e-10 3 5.181269139524884e-01 5.181269140353539e-01 8.28655e-11 1.19918e-09 ----------------------------------------------------------------------------------------------------- 12 Hf 1 3.452065849526577e-01 3.452065849560204e-01 3.36270e-12 6.40085e-11 2 5.496463827244251e-01 5.496463827228291e-01 1.59606e-12 9.88150e-11 3 8.208702581058436e-01 8.208702581305561e-01 2.47126e-11 9.86568e-10 ----------------------------------------------------------------------------------------------------- 13 Hf 1 -1.001126384730220e+00 -1.001126384695471e+00 3.47489e-11 2.44150e-10 2 -1.878737955071351e+00 -1.878737955070356e+00 9.94538e-13 1.23364e-09 3 -2.530195878144481e+00 -2.530195878168482e+00 2.40017e-11 1.61189e-10 ----------------------------------------------------------------------------------------------------- 14 Hf 1 7.537811035330640e-01 7.537811035369585e-01 3.89444e-12 7.75006e-11 2 1.021133960726568e+00 1.021133960743697e+00 1.71292e-11 1.43338e-10 3 -5.492058141907311e-01 -5.492058142046032e-01 1.38721e-11 3.46191e-11 ----------------------------------------------------------------------------------------------------- 15 Hf 1 2.409442471423965e+00 2.409442471489584e+00 6.56191e-11 1.54944e-10 2 -4.287641824156933e-01 -4.287641824130299e-01 2.66343e-12 3.41631e-11 3 1.196428294556496e+00 1.196428294525592e+00 3.09037e-11 2.99014e-08 * ----------------------------------------------------------------------------------------------------- 16 Hf 1 7.765198901679299e-01 7.765198901609949e-01 6.93501e-12 2.69553e-10 2 2.170220132118151e+00 2.170220131987283e+00 1.30868e-10 1.66019e-10 3 1.067327902234498e+00 1.067327902300283e+00 6.57852e-11 3.87932e-10 ----------------------------------------------------------------------------------------------------- 17 Hf 1 -9.029758843135151e-01 -9.029758843141884e-01 6.73350e-13 4.94282e-11 2 -4.077551817478326e-02 -4.077551816103260e-02 1.37507e-11 1.36308e-09 3 -6.470485821905329e-01 -6.470485821931833e-01 2.65044e-12 1.71666e-09 * ----------------------------------------------------------------------------------------------------- 18 Hf 1 3.894351955216818e-01 3.894351954898441e-01 3.18377e-11 2.45982e-10 2 2.110849903290534e+00 2.110849903207183e+00 8.33515e-11 2.68299e-10 3 -4.776258645940318e-01 -4.776258645792375e-01 1.47943e-11 4.08210e-10 ----------------------------------------------------------------------------------------------------- 19 Hf 1 7.091818158062722e-01 7.091818158318718e-01 2.55996e-11 4.67518e-10 2 -1.150532843085133e+00 -1.150532843044782e+00 4.03513e-11 1.13988e-10 3 1.212718337197717e+00 1.212718337200166e+00 2.44960e-12 2.60842e-11 ----------------------------------------------------------------------------------------------------- 20 Hf 1 3.352641574703961e-01 3.352641574814536e-01 1.10575e-11 6.12631e-10 2 1.066549552805962e+00 1.066549552722144e+00 8.38174e-11 1.98914e-10 3 -3.642593403184128e-01 -3.642593403188740e-01 4.61187e-13 1.42208e-10 ----------------------------------------------------------------------------------------------------- 21 Hf 1 -8.634748884625421e-01 -8.634748884541830e-01 8.35909e-12 6.80416e-10 2 -1.337152941842420e-01 -1.337152941754851e-01 8.75686e-12 4.91246e-10 3 5.208668477073358e-01 5.208668477222167e-01 1.48809e-11 1.24161e-10 ----------------------------------------------------------------------------------------------------- 22 Hf 1 1.549676472264033e-01 1.549676472195463e-01 6.85707e-12 1.47204e-10 2 1.771947659688099e+00 1.771947659680619e+00 7.48002e-12 1.97768e-10 3 2.098589677170324e+00 2.098589677191458e+00 2.11338e-11 4.86488e-10 ----------------------------------------------------------------------------------------------------- 23 Hf 1 -5.031094010948398e-01 -5.031094010744434e-01 2.03965e-11 5.87689e-11 2 7.160056514208022e-01 7.160056514277859e-01 6.98375e-12 2.38415e-10 3 -3.583910893494265e-01 -3.583910893325443e-01 1.68823e-11 2.60170e-10 ----------------------------------------------------------------------------------------------------- 24 Hf 1 5.658754504223046e-01 5.658754504116938e-01 1.06107e-11 1.21755e-09 2 5.763617572244474e-01 5.763617573389328e-01 1.14485e-10 2.11970e-10 3 -8.005000524785582e-01 -8.005000524996485e-01 2.10904e-11 8.07745e-10 ----------------------------------------------------------------------------------------------------- 25 Hf 1 -7.225300532327640e-01 -7.225300532310213e-01 1.74272e-12 6.09137e-11 2 -1.234805638192399e+00 -1.234805638163452e+00 2.89464e-11 2.11296e-10 3 -1.562335671855561e-01 -1.562335672090470e-01 2.34909e-11 5.48762e-11 ----------------------------------------------------------------------------------------------------- 26 Hf 1 -5.075641233558068e-01 -5.075641233521201e-01 3.68672e-12 8.59601e-11 2 9.447675356560437e-01 9.447675356059370e-01 5.01067e-11 3.60646e-10 3 -1.312788151753529e+00 -1.312788151775696e+00 2.21667e-11 2.31550e-10 ----------------------------------------------------------------------------------------------------- 27 Hf 1 7.326748586017870e-01 7.326748586636294e-01 6.18423e-11 1.67625e-09 * 2 -2.624392861632572e+00 -2.624392861607594e+00 2.49782e-11 4.01648e-10 3 4.802279815603097e-01 4.802279815532198e-01 7.08988e-12 7.15290e-10 ----------------------------------------------------------------------------------------------------- 28 Hf 1 -1.328441786479539e+00 -1.328441786478545e+00 9.94094e-13 2.06714e-10 2 1.117103981665032e+00 1.117103981711286e+00 4.62541e-11 2.59706e-10 3 4.797908607215584e-01 4.797908606839901e-01 3.75683e-11 5.78301e-11 ----------------------------------------------------------------------------------------------------- 29 Hf 1 -4.459022950759240e-01 -4.459022950071438e-01 6.87802e-11 1.58415e-10 2 -1.043440659115313e+00 -1.043440659139568e+00 2.42544e-11 4.12079e-10 3 1.095457601942855e+00 1.095457601950191e+00 7.33569e-12 1.00908e-09 ----------------------------------------------------------------------------------------------------- 30 Hf 1 -2.682489530671560e-01 -2.682489530572562e-01 9.89986e-12 1.96263e-10 2 2.998975964966897e-01 2.998975965596631e-01 6.29735e-11 1.91544e-10 3 -7.024351369953969e-01 -7.024351369670396e-01 2.83573e-11 4.79323e-10 ----------------------------------------------------------------------------------------------------- 31 Hf 1 4.345228632284580e-01 4.345228632275493e-01 9.08718e-13 1.61978e-10 2 -1.552486588313233e+00 -1.552486588384356e+00 7.11224e-11 2.00848e-10 3 7.204738419322064e-01 7.204738419459471e-01 1.37407e-11 6.75371e-10 ----------------------------------------------------------------------------------------------------- 32 Hf 1 7.330820724748833e-01 7.330820724319635e-01 4.29198e-11 2.75047e-10 2 5.799210137581858e-01 5.799210137518829e-01 6.30296e-12 1.02240e-10 3 4.766534301194430e-01 4.766534301302362e-01 1.07932e-11 9.04659e-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 = ----------------------- = 3.37228e-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 1.242957735076723e+00 3.34057e-11 9.95035e-11 2 1.287918619100198e+00 1.287918619132456e+00 3.22573e-11 4.60927e-11 3 1.496290081532896e+00 1.496290081523281e+00 9.61475e-12 8.17497e-10 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -5.332538543521808e-01 -5.332538543569229e-01 4.74210e-12 2.00663e-10 2 -4.261577496866163e-01 -4.261577497467495e-01 6.01331e-11 1.67078e-10 3 6.594441958472040e-01 6.594441958756196e-01 2.84156e-11 1.18752e-10 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -3.235954380581790e-01 -3.235954381025112e-01 4.43323e-11 2.41581e-09 * 2 1.068951156165755e+00 1.068951156159213e+00 6.54232e-12 1.28478e-09 3 -6.437563292533413e-01 -6.437563292543638e-01 1.02252e-12 3.40342e-10 ----------------------------------------------------------------------------------------------------- 4 Nb 1 1.287577540135717e+00 1.287577540155661e+00 1.99436e-11 1.40016e-09 2 -3.422528933008878e-01 -3.422528933018736e-01 9.85823e-13 1.96436e-09 * 3 -3.250971728559203e-01 -3.250971728031812e-01 5.27391e-11 1.45219e-09 ----------------------------------------------------------------------------------------------------- 5 Nb 1 -1.864445404832289e-01 -1.864445404381828e-01 4.50461e-11 3.50615e-11 2 1.332435263290257e+00 1.332435263290463e+00 2.05613e-13 2.96172e-11 3 1.404671744977674e+00 1.404671744977934e+00 2.59348e-13 1.20060e-10 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -1.277718212250409e+00 -1.277718212226793e+00 2.36158e-11 1.82102e-09 2 2.514588923931871e-01 2.514588924268885e-01 3.37013e-11 4.47521e-10 3 1.543991634697406e+00 1.543991634699276e+00 1.86962e-12 1.39736e-10 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -1.151863143580387e+00 -1.151863143548497e+00 3.18900e-11 1.56095e-10 2 1.362762830168694e+00 1.362762830174183e+00 5.48961e-12 1.88821e-10 3 1.721272263740121e-02 1.721272265094531e-02 1.35441e-11 9.26566e-11 ----------------------------------------------------------------------------------------------------- 8 Nb 1 7.411676354295957e-01 7.411676353624839e-01 6.71119e-11 3.08449e-09 * 2 -5.508976919737667e-01 -5.508976919689501e-01 4.81659e-12 4.39905e-09 * 3 -3.360080483080681e-01 -3.360080483030636e-01 5.00455e-12 8.40249e-11 ----------------------------------------------------------------------------------------------------- 9 Nb 1 1.325757390942994e+00 1.325757390944659e+00 1.66489e-12 6.96667e-11 2 -2.757707081213500e-01 -2.757707081166786e-01 4.67132e-12 1.55885e-10 3 1.501568814005497e+00 1.501568813990892e+00 1.46045e-11 2.28184e-10 ----------------------------------------------------------------------------------------------------- 10 Nb 1 3.795519890518086e-01 3.795519890422883e-01 9.52033e-12 1.34895e-09 2 -1.229822947397051e+00 -1.229822947387060e+00 9.99112e-12 2.36882e-11 3 1.341863423568343e+00 1.341863423537911e+00 3.04328e-11 2.76394e-10 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -4.689647522288740e-01 -4.689647521819252e-01 4.69488e-11 5.53610e-11 2 7.649403724789594e-01 7.649403724590838e-01 1.98757e-11 1.35335e-10 3 -3.180926551136767e-01 -3.180926551579689e-01 4.42922e-11 3.38908e-10 ----------------------------------------------------------------------------------------------------- 12 Nb 1 1.110662627109656e+00 1.110662627080858e+00 2.87990e-11 1.78711e-10 2 -1.755692367319934e+00 -1.755692367347792e+00 2.78579e-11 1.40623e-10 3 6.291680298407479e-01 6.291680297996227e-01 4.11252e-11 1.10772e-10 ----------------------------------------------------------------------------------------------------- 13 Nb 1 5.596981926198795e-01 5.596981926405225e-01 2.06429e-11 4.24501e-10 2 3.698388599075707e-01 3.698388599137639e-01 6.19316e-12 2.29175e-11 3 8.990103803843251e-01 8.990103803835428e-01 7.82374e-13 2.73459e-09 * ----------------------------------------------------------------------------------------------------- 14 Nb 1 -1.246409593632709e+00 -1.246409593583805e+00 4.89042e-11 3.39728e-10 2 -1.193842406965018e+00 -1.193842406949962e+00 1.50560e-11 1.34857e-10 3 1.040581521916283e+00 1.040581521903994e+00 1.22886e-11 5.62215e-11 ----------------------------------------------------------------------------------------------------- 15 Nb 1 -1.493549945411953e+00 -1.493549945358372e+00 5.35818e-11 8.75438e-11 2 -9.787189740875159e-02 -9.787189743878701e-02 3.00354e-11 1.20618e-09 3 -5.046023509838855e-01 -5.046023509982532e-01 1.43677e-11 1.46240e-10 ----------------------------------------------------------------------------------------------------- 16 Nb 1 2.530708790714160e-01 2.530708790470720e-01 2.43440e-11 4.62648e-10 2 -8.750154142857508e-01 -8.750154143296813e-01 4.39305e-11 2.65113e-10 3 -3.641677504971357e-01 -3.641677504512255e-01 4.59102e-11 7.86549e-11 ----------------------------------------------------------------------------------------------------- 17 Nb 1 1.379785115506954e+00 1.379785115494595e+00 1.23590e-11 5.97724e-11 2 1.600508102251406e+00 1.600508102261387e+00 9.98135e-12 4.38685e-11 3 1.551496733560334e-01 1.551496733577234e-01 1.69001e-12 1.62880e-09 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -9.039490515668750e-01 -9.039490515725157e-01 5.64071e-12 4.58230e-09 * 2 -5.485534162334565e-01 -5.485534162869385e-01 5.34820e-11 8.75312e-11 3 7.198062739080978e-01 7.198062738940362e-01 1.40616e-11 1.66642e-10 ----------------------------------------------------------------------------------------------------- 19 Nb 1 -1.274160455202960e-01 -1.274160454766086e-01 4.36873e-11 2.62085e-10 2 1.387007969944508e+00 1.387007969875000e+00 6.95086e-11 1.93319e-10 3 -1.529395247437585e+00 -1.529395247449570e+00 1.19846e-11 1.87105e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 1.390425021071228e+00 1.390425021047146e+00 2.40821e-11 4.17641e-10 2 -2.564417398113223e-01 -2.564417398518997e-01 4.05773e-11 1.37958e-10 3 -1.482374810178499e+00 -1.482374810113010e+00 6.54883e-11 7.85050e-11 ----------------------------------------------------------------------------------------------------- 21 Nb 1 3.944987223849139e-01 3.944987223755861e-01 9.32776e-12 1.03876e-09 2 1.112931898741848e+00 1.112931898737471e+00 4.37739e-12 4.62501e-10 3 2.818407049535382e-01 2.818407048920784e-01 6.14598e-11 2.72122e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -1.231257467601693e+00 -1.231257467620679e+00 1.89857e-11 1.81571e-10 2 -5.518767457073863e-01 -5.518767455610782e-01 1.46308e-10 4.20430e-10 3 5.654023708778169e-02 5.654023708980385e-02 2.02215e-12 2.08088e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -1.083329614195848e+00 -1.083329614156122e+00 3.97262e-11 1.87620e-10 2 1.196445515483438e+00 1.196445515397221e+00 8.62175e-11 4.87124e-11 3 -1.311427227872260e+00 -1.311427227869878e+00 2.38276e-12 2.52503e-09 * ----------------------------------------------------------------------------------------------------- 24 Nb 1 2.051072980713590e-01 2.051072980595835e-01 1.17755e-11 4.67733e-10 2 -4.720189434520917e-01 -4.720189434502612e-01 1.83054e-12 2.62052e-10 3 -3.782350017112393e-01 -3.782350019066226e-01 1.95383e-10 5.01322e-11 ----------------------------------------------------------------------------------------------------- 25 Nb 1 1.299587181960627e+00 1.299587181971299e+00 1.06724e-11 1.91636e-09 * 2 4.358080720537317e-01 4.358080720429104e-01 1.08213e-11 4.00490e-10 3 -1.940301599089056e-01 -1.940301599222945e-01 1.33889e-11 3.73725e-11 ----------------------------------------------------------------------------------------------------- 26 Nb 1 -5.899236480141886e-01 -5.899236480179458e-01 3.75722e-12 8.29626e-11 2 -8.104251781659950e-01 -8.104251782337696e-01 6.77746e-11 1.05171e-10 3 1.109841205690054e-01 1.109841203088351e-01 2.60170e-10 4.08557e-10 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -4.851482888821579e-01 -4.851482889031389e-01 2.09810e-11 4.80211e-10 2 2.286172353606482e-01 2.286172353739830e-01 1.33348e-11 1.79873e-10 3 -1.169062883369091e+00 -1.169062883248120e+00 1.20971e-10 2.60848e-10 ----------------------------------------------------------------------------------------------------- 28 Nb 1 1.079627843246274e+00 1.079627843221645e+00 2.46283e-11 1.28961e-10 2 -1.222825470137012e+00 -1.222825470148434e+00 1.14222e-11 3.12090e-10 3 -1.296453453462536e+00 -1.296453453515102e+00 5.25657e-11 2.03720e-09 * ----------------------------------------------------------------------------------------------------- 29 Nb 1 4.956810640549289e-01 4.956810640483986e-01 6.53033e-12 7.12538e-10 2 2.368531544284619e-01 2.368531540743111e-01 3.54151e-10 7.99080e-10 3 -2.917558905820857e-01 -2.917558904079555e-01 1.74130e-10 9.15026e-10 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -1.229031979862046e+00 -1.229031979815865e+00 4.61813e-11 5.90150e-11 2 -1.256208604931062e+00 -1.256208605039060e+00 1.07998e-10 8.53458e-10 3 2.017192307864475e-01 2.017192308326273e-01 4.61798e-11 6.74619e-11 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -1.171423836992235e+00 -1.171423837042916e+00 5.06806e-11 4.73957e-10 2 -1.594251593107784e-01 -1.594251592445298e-01 6.62485e-11 4.73499e-10 3 -1.301486905306535e+00 -1.301486905273398e+00 3.31375e-11 1.40785e-10 ----------------------------------------------------------------------------------------------------- 32 Nb 1 3.581231768657787e-01 3.581231768190760e-01 4.67027e-11 1.13206e-09 2 -6.113786075604348e-01 -6.113786075661538e-01 5.71898e-12 3.87679e-10 3 -6.138969032279170e-01 -6.138969032514018e-01 2.34848e-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 1.232308654516384e+00 1.31235e-11 1.63910e-10 2 1.356459418615594e+00 1.356459418611650e+00 3.94440e-12 5.40574e-11 3 1.271222626576694e+00 1.271222626570464e+00 6.22991e-12 1.45582e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 -1.338926553789955e+00 -1.338926553789332e+00 6.23057e-13 2.73392e-10 2 1.018545830762987e+00 1.018545830787897e+00 2.49092e-11 2.83646e-10 3 1.180153339813595e+00 1.180153339805040e+00 8.55560e-12 2.57473e-10 ----------------------------------------------------------------------------------------------------- 3 Ta 1 -5.673654813657469e-01 -5.673654814024747e-01 3.67277e-11 1.19735e-10 2 2.980063002731616e-01 2.980063001852042e-01 8.79574e-11 1.63058e-10 3 -6.944666040906676e-01 -6.944666041410984e-01 5.04308e-11 2.80737e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 4.567860078390755e-01 4.567860078604034e-01 2.13279e-11 1.39681e-10 2 -8.042388341919414e-01 -8.042388341947007e-01 2.75924e-12 6.85837e-10 3 -6.772852979301359e-01 -6.772852979391556e-01 9.01967e-12 1.69658e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 1.276826964325672e+00 1.276826964318865e+00 6.80700e-12 1.49793e-10 2 -2.677894509904149e-01 -2.677894509985034e-01 8.08847e-12 2.03944e-10 3 6.412690806024269e-01 6.412690806691681e-01 6.67412e-11 1.22938e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -1.265286229849635e+00 -1.265286229834190e+00 1.54443e-11 9.14391e-11 2 9.246123412335147e-02 9.246123413091491e-02 7.56344e-12 6.93651e-10 3 1.670911258025364e+00 1.670911258041470e+00 1.61069e-11 4.34637e-11 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -1.526432019074654e+00 -1.526432019126130e+00 5.14764e-11 1.26533e-10 2 1.600523047548164e+00 1.600523047559814e+00 1.16505e-11 1.40432e-10 3 1.789247809628093e-01 1.789247809205427e-01 4.22666e-11 4.63082e-11 ----------------------------------------------------------------------------------------------------- 8 Ta 1 2.045541621454175e+00 2.045541621349765e+00 1.04410e-10 5.55989e-10 2 6.959612806032629e-01 6.959612805733812e-01 2.98817e-11 5.29221e-10 3 -8.512876776120735e-01 -8.512876775231851e-01 8.88883e-11 3.03530e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 7.639350628977355e-01 7.639350629034125e-01 5.67701e-12 2.12733e-10 2 1.130859224561588e-02 1.130859219400381e-02 5.16121e-11 5.49486e-11 3 8.326535808753150e-01 8.326535808751496e-01 1.65423e-13 8.52353e-11 ----------------------------------------------------------------------------------------------------- 10 Ta 1 1.400056865016232e-01 1.400056863939427e-01 1.07681e-10 2.06879e-10 2 -1.293162340852089e+00 -1.293162340836788e+00 1.53015e-11 3.35431e-10 3 1.393590014736218e+00 1.393590014843856e+00 1.07639e-10 6.01963e-12 ----------------------------------------------------------------------------------------------------- 11 Ta 1 7.089713227630974e-01 7.089713228130357e-01 4.99383e-11 2.77292e-10 2 1.116793967960412e+00 1.116793967999943e+00 3.95315e-11 5.74450e-10 3 -1.312069920891701e+00 -1.312069920900824e+00 9.12359e-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 1.28597e-11 2.73707e-10 3 5.840086615445630e-02 5.840086609222792e-02 6.22284e-11 1.57995e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -2.883696687249636e-01 -2.883696687220308e-01 2.93271e-12 4.91891e-11 2 4.384021051264727e-01 4.384021051351208e-01 8.64814e-12 1.98487e-10 3 1.018443774796293e+00 1.018443774767915e+00 2.83777e-11 5.42683e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.086063606121506e+00 -1.086063606109984e+00 1.15226e-11 3.09700e-10 2 -1.327195401526577e+00 -1.327195401534200e+00 7.62257e-12 1.33972e-10 3 1.088532603780313e+00 1.088532603755787e+00 2.45264e-11 2.88354e-11 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -1.525240803459374e+00 -1.525240803408634e+00 5.07407e-11 1.37491e-09 2 6.193955949696630e-01 6.193955949271193e-01 4.25437e-11 3.61849e-10 3 -7.250782681037096e-01 -7.250782680392092e-01 6.45004e-11 4.19336e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 3.293340867422959e-01 3.293340867465001e-01 4.20419e-12 4.67025e-10 2 -1.612394287426068e+00 -1.612394287450738e+00 2.46694e-11 1.28374e-10 3 -2.584580020263965e-01 -2.584580020081123e-01 1.82843e-11 1.11026e-09 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.181557961898845e+00 1.181557961910175e+00 1.13298e-11 1.91794e-10 2 1.438199357545181e+00 1.438199357559777e+00 1.45961e-11 5.38729e-10 3 3.052304991662479e-01 3.052304991465296e-01 1.97183e-11 2.68260e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -1.681442456352815e+00 -1.681442455786466e+00 5.66349e-10 2.11611e-09 * 2 -1.456595939972093e+00 -1.456595939885378e+00 8.67153e-11 9.28785e-10 3 2.640531538837449e+00 2.640531538738692e+00 9.87574e-11 7.37319e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -1.333732902130872e-01 -1.333732902132468e-01 1.59511e-13 1.66367e-10 2 1.326598333756644e+00 1.326598333729662e+00 2.69826e-11 6.74892e-10 3 -1.470000493465249e+00 -1.470000493470889e+00 5.63993e-12 7.54598e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 1.063800597512954e+00 1.063800597561632e+00 4.86780e-11 6.22519e-10 2 -1.765364855517337e-01 -1.765364854679890e-01 8.37447e-11 2.23130e-09 * 3 -1.323444942026150e+00 -1.323444942014999e+00 1.11509e-11 4.95324e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 3.728203343866702e-01 3.728203343809935e-01 5.67674e-12 4.60045e-10 2 7.883913291443779e-01 7.883913292297510e-01 8.53730e-11 3.53699e-09 * 3 2.704503748862030e-01 2.704503748247606e-01 6.14424e-11 9.45616e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 -3.369057650830760e-01 -3.369057650999576e-01 1.68817e-11 2.07109e-10 2 -9.051696540598194e-01 -9.051696540607795e-01 9.60121e-13 3.19902e-09 * 3 5.456622094955043e-01 5.456622094975710e-01 2.06679e-12 3.68414e-09 * ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.243825788074283e+00 -1.243825788104447e+00 3.01643e-11 1.24451e-10 2 1.277344168327792e+00 1.277344168327021e+00 7.71161e-13 1.63313e-10 3 -1.270135807097766e+00 -1.270135807093408e+00 4.35829e-12 2.89162e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -5.708476086132316e-01 -5.708476086327303e-01 1.94987e-11 5.34783e-12 2 -9.749891992761225e-01 -9.749891992348305e-01 4.12920e-11 7.53197e-10 3 -3.544618307444897e-01 -3.544618308168554e-01 7.23657e-11 2.55203e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 1.136807861086337e+00 1.136807861086121e+00 2.15827e-13 6.34071e-10 2 3.436696852782219e-01 3.436696853063357e-01 2.81138e-11 1.65293e-10 3 3.777926864237583e-01 3.777926864039360e-01 1.98223e-11 3.16168e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -9.640320543397093e-01 -9.640320543166545e-01 2.30548e-11 9.07405e-10 2 -9.005717620607776e-01 -9.005717620620740e-01 1.29641e-12 3.06716e-10 3 -8.263519988529217e-01 -8.263519988472884e-01 5.63327e-12 2.33959e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -6.665146755719344e-01 -6.665146756134160e-01 4.14816e-11 4.49263e-09 * 2 -6.057159085973532e-01 -6.057159085059851e-01 9.13681e-11 5.79836e-10 3 -5.905915012470032e-01 -5.905915012865444e-01 3.95411e-11 1.81034e-09 ----------------------------------------------------------------------------------------------------- 28 Ta 1 6.805900369342835e-01 6.805900369321971e-01 2.08644e-12 1.90751e-10 2 -8.636565093179549e-01 -8.636565093055860e-01 1.23689e-11 4.19906e-10 3 -7.168686796355509e-01 -7.168686796329288e-01 2.62212e-12 5.50930e-11 ----------------------------------------------------------------------------------------------------- 29 Ta 1 1.716079624206198e+00 1.716079624203359e+00 2.83862e-12 2.48296e-10 2 1.511773857082618e+00 1.511773857224620e+00 1.42002e-10 1.35389e-09 3 -3.935907273740515e-01 -3.935907274664640e-01 9.24125e-11 1.48160e-09 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -1.639859280200685e+00 -1.639859280217860e+00 1.71749e-11 2.26000e-10 2 -1.674297136453415e+00 -1.674297136461386e+00 7.97096e-12 9.02003e-11 3 -2.903597403796067e-01 -2.903597403766234e-01 2.98328e-12 2.40683e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -7.044982530524753e-01 -7.044982530682488e-01 1.57735e-11 1.92044e-10 2 5.582833854237574e-01 5.582833854315549e-01 7.79743e-12 1.32529e-10 3 -1.372871659107106e+00 -1.372871659085350e+00 2.17559e-11 3.64446e-10 ----------------------------------------------------------------------------------------------------- 32 Ta 1 1.260451370273845e+00 1.260451370223585e+00 5.02600e-11 2.92786e-09 * 2 -5.171498294180875e-01 -5.171498294339457e-01 1.58582e-11 2.02169e-09 * 3 -3.464460845480704e-01 -3.464460845487038e-01 6.33438e-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 3.308783805074584e-01 4.72364e-11 1.20144e-10 2 2.002776461051514e-01 2.002776461477110e-01 4.25596e-11 1.33786e-10 3 3.381256865986075e-01 3.381256866038148e-01 5.20728e-12 4.72113e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -2.369437667686544e-01 -2.369437668008411e-01 3.21867e-11 9.76994e-11 2 -3.197949393810322e-01 -3.197949393413192e-01 3.97130e-11 1.15036e-10 3 9.699802527271258e-01 9.699802527367712e-01 9.64540e-12 9.90424e-11 ----------------------------------------------------------------------------------------------------- 3 Ti 1 1.782261762423776e-01 1.782261762029681e-01 3.94095e-11 2.91935e-10 2 -1.633137500472346e+00 -1.633137500477192e+00 4.84568e-12 1.60905e-09 * 3 -3.120263932338205e-01 -3.120263932363594e-01 2.53886e-12 5.30252e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 1.493686717392989e+00 1.493686717372199e+00 2.07903e-11 3.91156e-11 2 1.759462459885017e+00 1.759462459900555e+00 1.55376e-11 3.48621e-11 3 -4.054720889610326e-01 -4.054720889469347e-01 1.40979e-11 3.77112e-09 * ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.401486661244483e-01 -1.401486661215328e-01 2.91553e-12 9.06781e-11 2 4.749668545249893e-01 4.749668545289071e-01 3.91776e-12 2.16940e-11 3 4.161523137140291e-01 4.161523137169286e-01 2.89951e-12 3.45396e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 1.076106135013737e-02 1.076106133509286e-02 1.50445e-11 2.87203e-11 2 -1.336945136110332e-01 -1.336945136124756e-01 1.44243e-12 9.51489e-12 3 2.051125219084541e-01 2.051125218989988e-01 9.45538e-12 8.91812e-11 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -9.053682472678741e-02 -9.053682472674414e-02 4.32709e-14 1.90013e-11 2 3.048292844234938e-01 3.048292844018373e-01 2.16565e-11 4.48676e-11 3 -4.101576329270706e-01 -4.101576329580296e-01 3.09590e-11 1.33237e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -2.779397011411049e-01 -2.779397011536205e-01 1.25156e-11 6.94053e-11 2 -5.081502598072798e-01 -5.081502597938182e-01 1.34616e-11 2.16788e-10 3 -2.156496784212416e+00 -2.156496784200675e+00 1.17408e-11 1.97869e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 2.864766774096060e-01 2.864766774132557e-01 3.64969e-12 9.56412e-11 2 -1.570249205178684e-01 -1.570249205243195e-01 6.45109e-12 1.19841e-10 3 2.570028623266267e-01 2.570028623190161e-01 7.61058e-12 3.51476e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -1.190474295635461e+00 -1.190474295650425e+00 1.49636e-11 1.39046e-10 2 5.650062004749833e-01 5.650062004635860e-01 1.13973e-11 1.25556e-10 3 -4.603378685882320e-01 -4.603378685925843e-01 4.35230e-12 5.00144e-11 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -1.953761685518498e+00 -1.953761685490737e+00 2.77611e-11 1.73249e-10 2 1.337562149765403e+00 1.337562149763772e+00 1.63136e-12 2.62126e-11 3 -9.323115447586845e-01 -9.323115447715229e-01 1.28384e-11 1.79998e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 8.632414042759440e-02 8.632414042895066e-02 1.35626e-12 2.80370e-11 2 -2.611997883808944e-01 -2.611997883646477e-01 1.62467e-11 9.57656e-11 3 6.489632357972357e-01 6.489632357875501e-01 9.68559e-12 1.20258e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 1.309804821125008e+00 1.309804821116636e+00 8.37241e-12 1.51184e-10 2 -9.197109073608833e-01 -9.197109073633737e-01 2.49034e-12 1.82705e-10 3 4.973584935335797e-01 4.973584935336728e-01 9.30922e-14 2.34388e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 3.823328571257167e-01 3.823328571066633e-01 1.90534e-11 9.13152e-11 2 1.935333320865783e-01 1.935333320783543e-01 8.22398e-12 1.59553e-09 * 3 -3.079111100889116e-02 -3.079111100705248e-02 1.83868e-12 8.53785e-12 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -5.475698733637435e-01 -5.475698733540785e-01 9.66505e-12 1.85071e-09 * 2 3.123378877570644e-01 3.123378877446937e-01 1.23707e-11 2.65465e-10 3 -1.579868068645481e-01 -1.579868068640546e-01 4.93522e-13 2.74755e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 6.178967317736563e-01 6.178967317663188e-01 7.33757e-12 5.05381e-11 2 -2.365856044776209e-01 -2.365856045074539e-01 2.98330e-11 3.18545e-09 * 3 7.821928522651199e-01 7.821928522712029e-01 6.08302e-12 7.08876e-11 ----------------------------------------------------------------------------------------------------- 17 Ti 1 2.304231108181464e-01 2.304231107903062e-01 2.78402e-11 6.98087e-10 2 -9.195002643827277e-01 -9.195002643840274e-01 1.29974e-12 5.40246e-10 3 9.700492537854724e-01 9.700492537753289e-01 1.01434e-11 1.06286e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -6.961999187558174e-01 -6.961999187503020e-01 5.51548e-12 2.06449e-10 2 -1.014520242333949e+00 -1.014520242364991e+00 3.10427e-11 9.56135e-10 3 -1.188915742724247e+00 -1.188915742665019e+00 5.92273e-11 2.72076e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 3.053562057171638e-01 3.053562057027095e-01 1.44543e-11 1.12457e-10 2 -6.706987410861537e-01 -6.706987410792504e-01 6.90326e-12 9.74050e-10 3 -6.673758665383435e-02 -6.673758663595666e-02 1.78777e-11 2.11327e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -8.990922975740315e-01 -8.990922975788413e-01 4.80982e-12 6.13886e-10 2 -6.654376653524741e-01 -6.654376652941569e-01 5.83171e-11 1.03025e-10 3 2.189861389454114e-01 2.189861389636717e-01 1.82603e-11 3.30892e-09 * ----------------------------------------------------------------------------------------------------- 21 Ti 1 -5.948450984945215e-01 -5.948450985263447e-01 3.18232e-11 3.64839e-10 2 2.827104001394216e-01 2.827104001452532e-01 5.83156e-12 2.53898e-10 3 4.490795273902035e-01 4.490795273950836e-01 4.88004e-12 7.61687e-11 ----------------------------------------------------------------------------------------------------- 22 Ti 1 1.983695215205129e-01 1.983695215026387e-01 1.78741e-11 9.66363e-10 2 -9.262503458789857e-01 -9.262503459338213e-01 5.48356e-11 4.98209e-10 3 -4.051456930609635e-01 -4.051456931341781e-01 7.32147e-11 1.11052e-06 * ----------------------------------------------------------------------------------------------------- 23 Ti 1 -3.583695639176008e-01 -3.583695639106144e-01 6.98636e-12 2.02439e-11 2 4.797790970378563e-01 4.797790970497036e-01 1.18472e-11 6.77573e-10 3 -4.126998641732618e-01 -4.126998641815759e-01 8.31413e-12 3.50647e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 7.649570125395421e-01 7.649570125366941e-01 2.84794e-12 5.83106e-11 2 -4.538908774347483e-01 -4.538908774351493e-01 4.00957e-13 6.50978e-11 3 1.553680247763316e+00 1.553680247842804e+00 7.94880e-11 2.51722e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 3.962672429810688e-01 3.962672429827582e-01 1.68937e-12 4.96401e-10 2 1.909387575132509e+00 1.909387575116692e+00 1.58178e-11 5.39486e-11 3 -4.421863810546423e-01 -4.421863810600832e-01 5.44093e-12 5.53582e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -2.552352576464453e-01 -2.552352576106816e-01 3.57637e-11 2.95278e-10 2 -5.390564243984203e-01 -5.390564243807131e-01 1.77072e-11 1.27290e-10 3 -5.654593646488665e-01 -5.654593646062986e-01 4.25678e-11 2.07297e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 3.266459044506923e-01 3.266459044095997e-01 4.10926e-11 4.28601e-10 2 5.029061128201733e-01 5.029061128444056e-01 2.42323e-11 7.09222e-11 3 -2.501647519859374e-01 -2.501647520306520e-01 4.47146e-11 1.11971e-09 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -2.421397208101930e-02 -2.421397207613684e-02 4.88247e-12 6.75943e-11 2 -2.297582533012925e-01 -2.297582532892402e-01 1.20522e-11 1.03215e-10 3 -1.531484246526961e-01 -1.531484246520797e-01 6.16451e-13 4.31122e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 3.627835662878126e-01 3.627835662785064e-01 9.30622e-12 3.94556e-10 2 8.523016266679431e-01 8.523016266941494e-01 2.62064e-11 6.17181e-11 3 1.449070288836986e+00 1.449070288815181e+00 2.18050e-11 9.31714e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 1.837988685034721e-01 1.837988685120792e-01 8.60706e-12 2.61108e-09 * 2 -1.769779827869195e-01 -1.769779828072540e-01 2.03346e-11 9.84625e-11 3 -2.561865718516366e-01 -2.561865718523115e-01 6.74849e-13 2.62005e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -3.000034288137190e-01 -3.000034288252426e-01 1.15236e-11 1.00734e-10 2 9.128550429211962e-01 9.128550428594395e-01 6.17567e-11 2.45507e-10 3 3.531773028806972e-01 3.531773028353197e-01 4.53775e-11 3.58766e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 1.003453544361347e-01 1.003453544658664e-01 2.97317e-11 9.02040e-11 2 -3.225264387771526e-01 -3.225264387635777e-01 1.35750e-11 3.46062e-11 3 -5.027063671120842e-01 -5.027063671011552e-01 1.09289e-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 2.719443125750521e-01 2.84391e-11 9.56732e-11 2 8.062820124651973e-02 8.062820127804597e-02 3.15262e-11 1.11362e-10 3 5.887910280595868e-01 5.887910281109116e-01 5.13247e-11 2.44944e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -6.177112042482825e-01 -6.177112042489538e-01 6.71241e-13 3.84791e-10 2 -2.806868511393923e-01 -2.806868511127846e-01 2.66078e-11 4.00770e-09 * 3 9.426626212525716e-01 9.426626212551160e-01 2.54441e-12 6.68126e-11 ----------------------------------------------------------------------------------------------------- 3 Zr 1 6.550868259056324e-01 6.550868258897936e-01 1.58388e-11 5.59454e-11 2 -4.162948500001706e-01 -4.162948499654898e-01 3.46808e-11 2.40005e-10 3 -5.847889844703598e-01 -5.847889844835281e-01 1.31684e-11 1.32865e-10 ----------------------------------------------------------------------------------------------------- 4 Zr 1 1.003894598767512e+00 1.003894598738083e+00 2.94291e-11 1.86023e-10 2 6.642274891387481e-01 6.642274891438692e-01 5.12113e-12 3.00157e-10 3 -1.499438980406760e+00 -1.499438980393710e+00 1.30498e-11 1.75610e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -4.282881794632867e-01 -4.282881794641055e-01 8.18789e-13 1.07515e-10 2 3.375352216049127e-02 3.375352216736609e-02 6.87481e-12 1.40779e-10 3 1.934873401117805e-01 1.934873401282392e-01 1.64587e-11 1.34271e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 4.353304088599151e-01 4.353304088838115e-01 2.38964e-11 4.16783e-10 2 8.961995255317807e-01 8.961995255423627e-01 1.05820e-11 1.12233e-10 3 -9.745889524321075e-01 -9.745889524464263e-01 1.43188e-11 1.99950e-10 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -4.387060279673161e-02 -4.387060282875282e-02 3.20212e-11 4.50724e-11 2 -8.028690678619474e-01 -8.028690678615067e-01 4.40759e-13 8.11916e-11 3 8.999622778836468e-01 8.999622779048327e-01 2.11859e-11 2.47323e-10 ----------------------------------------------------------------------------------------------------- 8 Zr 1 -2.032658711211424e+00 -2.032658711260336e+00 4.89111e-11 3.30082e-10 2 -1.652125107330099e+00 -1.652125107318804e+00 1.12950e-11 2.34567e-10 3 5.540569327002471e-01 5.540569327030478e-01 2.80065e-12 1.35998e-10 ----------------------------------------------------------------------------------------------------- 9 Zr 1 3.438349376711033e-01 3.438349376786182e-01 7.51493e-12 9.86373e-11 2 -6.225530421867594e-01 -6.225530422255162e-01 3.87568e-11 1.10265e-10 3 6.670100669305896e-02 6.670100667728684e-02 1.57721e-11 7.11393e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 2.477240473290542e-01 2.477240473308011e-01 1.74696e-12 2.11106e-10 2 -3.900064221136901e-01 -3.900064221329461e-01 1.92560e-11 1.82700e-10 3 1.253267233663185e-01 1.253267233989113e-01 3.25928e-11 3.14817e-11 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -9.631340025065104e-01 -9.631340025422813e-01 3.57709e-11 2.27702e-10 2 2.050247776695687e+00 2.050247776658504e+00 3.71827e-11 3.81744e-10 3 -1.059247977422383e+00 -1.059247977411528e+00 1.08549e-11 1.32087e-10 ----------------------------------------------------------------------------------------------------- 12 Zr 1 6.427886292113698e-01 6.427886293431985e-01 1.31829e-10 3.73765e-10 2 -5.385364994809419e-02 -5.385364993535401e-02 1.27402e-11 9.06366e-12 3 4.626998489585999e-01 4.626998489477929e-01 1.08070e-11 2.33373e-10 ----------------------------------------------------------------------------------------------------- 13 Zr 1 -3.542995240123423e-01 -3.542995240318599e-01 1.95177e-11 1.73631e-10 2 3.157626238893284e-01 3.157626238396045e-01 4.97239e-11 4.02850e-10 3 1.272287591889050e-01 1.272287591338496e-01 5.50554e-11 3.17015e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 3.324248685346657e-01 3.324248685661840e-01 3.15183e-11 6.91831e-11 2 8.897967199016781e-01 8.897967199064885e-01 4.81037e-12 1.56723e-09 * 3 -8.957926090330548e-01 -8.957926090632351e-01 3.01803e-11 3.00897e-10 ----------------------------------------------------------------------------------------------------- 15 Zr 1 1.058081843359753e+00 1.058081843350741e+00 9.01235e-12 1.78501e-10 2 -1.776110419698737e+00 -1.776110419689580e+00 9.15756e-12 1.52283e-10 3 -1.110902336658058e+00 -1.110902336677285e+00 1.92268e-11 1.78783e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -2.093228432482002e+00 -2.093228432461151e+00 2.08509e-11 1.56048e-09 * 2 1.102941741896668e+00 1.102941741897493e+00 8.24452e-13 5.43252e-11 3 -5.725764093557220e-01 -5.725764093343489e-01 2.13730e-11 1.26069e-09 * ----------------------------------------------------------------------------------------------------- 17 Zr 1 2.383792677208785e-01 2.383792677510493e-01 3.01709e-11 1.13894e-10 2 -2.606263165455942e-01 -2.606263165188357e-01 2.67585e-11 1.09666e-09 3 1.209797904041965e-01 1.209797904089450e-01 4.74851e-12 5.71697e-11 ----------------------------------------------------------------------------------------------------- 18 Zr 1 6.384014885065883e-01 6.384014884867185e-01 1.98698e-11 2.10925e-10 2 -2.981054380906993e-01 -2.981054381593918e-01 6.86926e-11 5.55732e-09 * 3 -5.395268776206826e-01 -5.395268776271047e-01 6.42209e-12 7.36628e-10 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -8.122299639648015e-01 -8.122299639901170e-01 2.53155e-11 1.71368e-10 2 -3.648396867992979e-01 -3.648396868619691e-01 6.26712e-11 3.03775e-10 3 2.381212367021790e-01 2.381212366539508e-01 4.82282e-11 2.20855e-11 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -2.001731704413056e-01 -2.001731704390942e-01 2.21131e-12 2.05213e-10 2 -2.033164211137490e-01 -2.033164211093635e-01 4.38552e-12 1.40597e-09 * 3 7.166998107348895e-01 7.166998107289725e-01 5.91704e-12 1.00748e-10 ----------------------------------------------------------------------------------------------------- 21 Zr 1 7.910686742908306e-01 7.910686744092372e-01 1.18407e-10 1.87020e-11 2 7.829615592581501e-01 7.829615592473655e-01 1.07846e-11 1.28825e-09 * 3 3.129331324053210e-01 3.129331323887892e-01 1.65318e-11 1.92508e-09 * ----------------------------------------------------------------------------------------------------- 22 Zr 1 -6.230327448435075e-01 -6.230327448615484e-01 1.80409e-11 6.77837e-10 2 -9.248581991859444e-01 -9.248581991638460e-01 2.20983e-11 5.77475e-09 * 3 7.790153248954016e-01 7.790153249676245e-01 7.22229e-11 2.87751e-09 * ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.209870610997263e-02 -1.209870611143111e-02 1.45848e-12 6.11154e-10 2 2.854643228028534e-01 2.854643228470235e-01 4.41701e-11 9.85762e-10 3 -4.872345326500445e-01 -4.872345326424689e-01 7.57555e-12 4.03258e-11 ----------------------------------------------------------------------------------------------------- 24 Zr 1 2.966989117945726e-01 2.966989117894562e-01 5.11641e-12 1.41063e-09 * 2 6.431033295702258e-01 6.431033294944617e-01 7.57641e-11 3.04255e-10 3 -1.046757821756156e+00 -1.046757821713395e+00 4.27602e-11 3.71067e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 3.743953952020954e-01 3.743953951928280e-01 9.26742e-12 1.29512e-10 2 9.608093208132346e-01 9.608093208677014e-01 5.44669e-11 1.44641e-10 3 2.690849039871273e-01 2.690849040122950e-01 2.51677e-11 4.24284e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 2.472792003159032e-01 2.472792003073865e-01 8.51663e-12 6.29949e-10 2 -9.384626090005740e-01 -9.384626089848698e-01 1.57042e-11 2.04352e-10 3 -2.322872669131546e-01 -2.322872669385970e-01 2.54424e-11 1.41106e-09 * ----------------------------------------------------------------------------------------------------- 27 Zr 1 7.576324045563846e-01 7.576324045636696e-01 7.28506e-12 1.67126e-10 2 -8.595283436651422e-01 -8.595283436611469e-01 3.99525e-12 2.46878e-10 3 -6.413298733248619e-01 -6.413298733296242e-01 4.76230e-12 2.37731e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 -5.112224348738653e-01 -5.112224349023972e-01 2.85318e-11 3.80970e-10 2 3.858665499650743e-01 3.858665499381927e-01 2.68816e-11 4.52993e-11 3 -2.145119483590132e-01 -2.145119483886356e-01 2.96224e-11 7.21795e-11 ----------------------------------------------------------------------------------------------------- 29 Zr 1 8.057318245245471e-01 8.057318245710102e-01 4.64632e-11 4.20029e-09 * 2 7.848098914787648e-01 7.848098914511756e-01 2.75892e-11 4.89626e-11 3 2.540255397905375e+00 2.540255397912375e+00 6.99973e-12 9.44897e-11 ----------------------------------------------------------------------------------------------------- 30 Zr 1 1.532347851484330e-01 1.532347851381890e-01 1.02440e-11 5.22642e-11 2 4.968138734788732e-01 4.968138734646182e-01 1.42550e-11 2.14133e-10 3 2.013746112419078e+00 2.013746112411182e+00 7.89635e-12 1.03107e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -5.938339907438911e-01 -5.938339907232496e-01 2.06415e-11 8.48938e-11 2 1.749725743107229e-01 1.749725743249059e-01 1.41830e-11 4.19646e-11 3 -3.596808957605240e-01 -3.596808957304574e-01 3.00667e-11 3.43401e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -8.150756547927795e-03 -8.150756539147281e-03 8.78051e-12 1.80190e-10 2 -7.041225974589098e-01 -7.041225974325726e-01 2.63373e-11 4.19587e-11 3 -7.330867815054016e-01 -7.330867814779463e-01 2.74554e-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 4.46629e-11 8.55732e-10 2 1.180039638232941e+00 1.180039638191629e+00 4.13116e-11 8.65725e-11 3 1.045025202071524e+00 1.045025202065607e+00 5.91727e-12 8.11888e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -1.345796187881234e+00 -1.345796189127721e+00 1.24649e-09 7.39542e-10 2 -2.838258226858875e-01 -2.838258231043039e-01 4.18416e-10 1.42076e-09 3 7.557206191504678e-01 7.557206191178388e-01 3.26290e-11 1.14344e-09 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -1.187547605710756e+00 -1.187547605676057e+00 3.46991e-11 2.52843e-10 2 5.114464225025929e-01 5.114464225481730e-01 4.55801e-11 6.10883e-09 * 3 -1.974168892796556e-01 -1.974168893204732e-01 4.08176e-11 1.28781e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 1.216040417026932e+00 1.216040417052017e+00 2.50848e-11 5.63631e-11 2 -6.688923675374430e-01 -6.688923675434137e-01 5.97078e-12 4.71413e-10 3 -7.522634376663234e-01 -7.522634376767542e-01 1.04308e-11 7.68218e-11 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -4.031713201307099e-01 -4.031713201332678e-01 2.55795e-12 3.24000e-10 2 -1.192222661096861e+00 -1.192222661193193e+00 9.63321e-11 1.98062e-10 3 -1.255195096047024e+00 -1.255195096032090e+00 1.49341e-11 3.48617e-11 ----------------------------------------------------------------------------------------------------- 6 Hf 1 2.916103177376079e-01 2.916103177283171e-01 9.29079e-12 2.89991e-11 2 1.311312790672067e+00 1.311312790676631e+00 4.56390e-12 6.86211e-11 3 -7.420664505688704e-01 -7.420664505689930e-01 1.22569e-13 5.73355e-11 ----------------------------------------------------------------------------------------------------- 7 Hf 1 5.606642464972139e-01 5.606642464972922e-01 7.82707e-14 6.24117e-11 2 -7.542774967856369e-01 -7.542774967817586e-01 3.87834e-12 2.61740e-09 3 1.497128953898359e+00 1.497128953885116e+00 1.32432e-11 5.54421e-09 * ----------------------------------------------------------------------------------------------------- 8 Hf 1 -8.875213615899850e-01 -8.875213616544555e-01 6.44705e-11 5.25969e-09 * 2 1.253730565993192e+00 1.253730565983912e+00 9.27991e-12 2.78262e-11 3 2.487310651091600e+00 2.487310651167897e+00 7.62972e-11 1.46786e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.007437026116428e+00 1.007437026127107e+00 1.06783e-11 5.28168e-10 2 9.524938566752533e-02 9.524938563455737e-02 3.29680e-11 9.43752e-10 3 1.266511954007469e+00 1.266511954015474e+00 8.00560e-12 6.36737e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -6.579481157210901e-02 -6.579481154476838e-02 2.73406e-11 2.33777e-10 2 -5.040006764366265e-01 -5.040006764558506e-01 1.92241e-11 4.42484e-11 3 6.091666659970618e-01 6.091666660015538e-01 4.49196e-12 6.66630e-10 ----------------------------------------------------------------------------------------------------- 11 Nb 1 8.186651943711912e-01 8.186651943771004e-01 5.90916e-12 5.75325e-09 * 2 -6.705534330581973e-01 -6.705534330891058e-01 3.09085e-11 2.75645e-09 3 -2.426301360171147e+00 -2.426301360179041e+00 7.89413e-12 1.97371e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 2.238085966204084e-01 2.238085966274061e-01 6.99776e-12 8.60312e-11 2 -9.224926713656059e-02 -9.224926714088419e-02 4.32360e-12 4.28672e-11 3 -9.802868257141424e-01 -9.802868257166386e-01 2.49623e-12 2.56434e-10 ----------------------------------------------------------------------------------------------------- 13 Nb 1 2.841273124533911e-01 2.841273123754276e-01 7.79635e-11 1.52789e-09 2 5.927555038528070e-01 5.927555031147567e-01 7.38050e-10 9.85393e-10 3 5.202248519244116e-01 5.202248519135859e-01 1.08257e-11 6.25465e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -7.415672358943407e-01 -7.415672358863477e-01 7.99305e-12 1.23490e-09 2 -7.361620236646766e-01 -7.361620236643744e-01 3.02203e-13 1.27992e-10 3 6.667783196644113e-01 6.667783196751708e-01 1.07595e-11 2.42640e-10 ----------------------------------------------------------------------------------------------------- 15 Ta 1 1.083496642187831e+00 1.083496642147370e+00 4.04610e-11 6.46351e-10 2 2.916892748229383e-01 2.916892748607905e-01 3.78523e-11 1.16347e-09 3 -9.252160975204007e-01 -9.252160975314319e-01 1.10312e-11 5.47834e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -9.447978822312583e-01 -9.447978821897228e-01 4.15354e-11 5.37507e-09 * 2 -5.614834712133639e-01 -5.614834710733764e-01 1.39988e-10 5.97797e-10 3 -7.757167530541897e-01 -7.757167530815694e-01 2.73797e-11 1.16876e-08 * ----------------------------------------------------------------------------------------------------- 17 Ti 1 -3.205815646382923e-01 -3.205815646360612e-01 2.23110e-12 9.83402e-10 2 2.626321127161917e-01 2.626321127122672e-01 3.92458e-12 1.64039e-10 3 -8.487720467433157e-01 -8.487720467236987e-01 1.96171e-11 1.19640e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 1.824022564996366e+00 1.824022565001807e+00 5.44120e-12 5.79374e-11 2 -4.217806453625726e-01 -4.217806453340641e-01 2.85085e-11 4.76346e-10 3 -1.089862084316294e+00 -1.089862084284459e+00 3.18354e-11 1.46002e-10 ----------------------------------------------------------------------------------------------------- 19 Hf 1 6.507373614357882e-01 6.507373614221991e-01 1.35891e-11 1.72873e-10 2 6.701568278653285e-01 6.701568278807205e-01 1.53920e-11 1.52821e-10 3 -5.375197398056963e-02 -5.375197397447413e-02 6.09550e-12 4.43827e-11 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -1.652810247187380e+00 -1.652810247157931e+00 2.94489e-11 2.55213e-10 2 -9.608113150557511e-01 -9.608113150794052e-01 2.36541e-11 2.00566e-10 3 1.338765252734068e+00 1.338765252745629e+00 1.15616e-11 9.27671e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -3.151310988268241e-01 -3.151310988304405e-01 3.61644e-12 1.90408e-10 2 9.964694313505692e-01 9.964694314121485e-01 6.15793e-11 1.57720e-09 3 -5.392262385013232e-01 -5.392262385204091e-01 1.90858e-11 3.50679e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -1.352785708451495e+00 -1.352785708464896e+00 1.34006e-11 7.61646e-11 2 7.723768679717807e-01 7.723768679637862e-01 7.99449e-12 5.95381e-10 3 -3.066723407199707e-01 -3.066723406934606e-01 2.65102e-11 2.25140e-10 ----------------------------------------------------------------------------------------------------- 23 Hf 1 1.015623333768799e-01 1.015623333593756e-01 1.75043e-11 7.58755e-11 2 -2.719872896393147e-01 -2.719872896981274e-01 5.88127e-11 1.10108e-10 3 7.815997056443239e-01 7.815997056310404e-01 1.32835e-11 9.33009e-09 * ----------------------------------------------------------------------------------------------------- 24 Ta 1 3.265883539370261e-01 3.265883539380543e-01 1.02818e-12 2.49370e-10 2 7.665458416154451e-02 7.665458422520613e-02 6.36616e-11 2.92719e-10 3 -1.124112196196017e+00 -1.124112196212177e+00 1.61602e-11 1.22027e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -1.463396477453195e+00 -1.463396477459178e+00 5.98299e-12 4.89635e-11 2 -1.706319610644659e+00 -1.706319610606560e+00 3.80984e-11 1.96424e-10 3 -9.625689009511895e-02 -9.625689011883941e-02 2.37205e-11 5.46402e-09 * ----------------------------------------------------------------------------------------------------- 26 Ta 1 2.192975385058255e+00 2.192975385014396e+00 4.38587e-11 3.87062e-09 * 2 1.846008179783176e+00 1.846008179729158e+00 5.40175e-11 2.75108e-10 3 -3.565785024380747e-02 -3.565785035167105e-02 1.07864e-10 3.03761e-10 ----------------------------------------------------------------------------------------------------- 27 Nb 1 1.803069128051423e+00 1.803069128081030e+00 2.96068e-11 1.30219e-10 2 2.148925735823786e-01 2.148925736140970e-01 3.17184e-11 1.03301e-08 * 3 -4.266303456516098e-01 -4.266303455974036e-01 5.42062e-11 2.87351e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 -1.621844648749225e+00 -1.621844648824200e+00 7.49747e-11 1.60931e-09 2 9.120814960354140e-01 9.120814960287765e-01 6.63747e-12 7.81429e-11 3 1.817029943432750e+00 1.817029943454361e+00 2.16114e-11 4.43846e-09 * ----------------------------------------------------------------------------------------------------- 29 Nb 1 1.014460167971366e-02 1.014460141397588e-02 2.65738e-10 6.87413e-10 2 -1.093292597051905e+00 -1.093292596896592e+00 1.55313e-10 2.34742e-09 3 6.272071823819658e-01 6.272071823353722e-01 4.65936e-11 4.22408e-10 ----------------------------------------------------------------------------------------------------- 30 Hf 1 -2.530744173481447e-01 -2.530744172402489e-01 1.07896e-10 1.39626e-09 2 -5.520602693957963e-01 -5.520602694486075e-01 5.28112e-11 8.99922e-10 3 1.052114268239070e+00 1.052114268242600e+00 3.53051e-12 5.54856e-10 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -1.163278578023553e+00 -1.163278578008718e+00 1.48350e-11 4.66407e-11 2 -3.764713859191077e-02 -3.764713857242048e-02 1.94903e-11 2.52323e-10 3 -1.312717111369857e+00 -1.312717111348204e+00 2.16529e-11 4.43448e-11 ----------------------------------------------------------------------------------------------------- 32 Zr 1 3.121516108634203e-01 3.121516108383381e-01 2.50822e-11 4.63628e-10 2 -4.799295698532828e-01 -4.799295698536984e-01 4.15556e-13 1.30652e-10 3 -5.764615823978435e-01 -5.764615823852106e-01 1.26329e-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.