Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2019-07-20 01:08:19) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000 Supported species : Fe H O 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 = Fe | a0 = 3.627988815307617 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 2.166802468554176e-01 2.166802444819685e-01 2.37345e-09 1.05874e-08 2 -1.032030252679335e-01 -1.032030262892602e-01 1.02133e-09 2.16118e-08 3 -4.595200448139869e-01 -4.595200468890803e-01 2.07509e-09 9.18201e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -7.260731086500720e-01 -7.260731096563799e-01 1.00631e-09 1.64031e-08 2 1.432201037224351e+00 1.432201037134671e+00 8.96803e-11 2.93112e-08 3 8.875960259774774e-01 8.875960260074233e-01 2.99458e-11 2.38115e-08 ----------------------------------------------------------------------------------------------------- 3 Fe 1 7.759443284697253e-01 7.759443207895044e-01 7.68022e-09 3.36616e-08 2 3.001157168520767e-01 3.001157157092105e-01 1.14287e-09 1.67201e-08 3 1.203548634425596e+00 1.203548618996970e+00 1.54286e-08 1.08485e-08 ----------------------------------------------------------------------------------------------------- 4 Fe 1 4.039885484563119e-01 4.039885446297931e-01 3.82652e-09 1.31559e-08 2 2.258939874293444e-01 2.258939837697493e-01 3.65960e-09 7.63696e-08 3 6.755618497054356e-01 6.755618488067515e-01 8.98684e-10 3.04898e-08 ----------------------------------------------------------------------------------------------------- 5 Fe 1 8.311010489544938e-01 8.311010443811385e-01 4.57336e-09 1.66458e-07 * 2 -3.606993619585214e-01 -3.606993635643037e-01 1.60578e-09 3.38692e-08 3 -1.362827350094024e-01 -1.362827392261043e-01 4.21670e-09 4.54167e-08 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.514723847816807e+00 -1.514723849122551e+00 1.30574e-09 2.78529e-08 2 1.372107224121065e+00 1.372107223148620e+00 9.72445e-10 3.15458e-09 3 1.479604776522820e+00 1.479604776017816e+00 5.05004e-10 1.48982e-08 ----------------------------------------------------------------------------------------------------- 7 Fe 1 7.563834965200936e-01 7.563834955169050e-01 1.00319e-09 1.82432e-08 2 -1.845587336348954e+00 -1.845587337590607e+00 1.24165e-09 1.98972e-08 3 -1.571531284052413e+00 -1.571531284777320e+00 7.24907e-10 1.45742e-08 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -2.242551416914302e+00 -2.242551417553547e+00 6.39245e-10 1.35530e-08 2 -1.143320234799960e+00 -1.143320224362204e+00 1.04378e-08 2.99428e-08 3 -1.592551490427542e+00 -1.592551492454776e+00 2.02723e-09 5.90740e-08 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -6.215702408027587e-01 -6.215702427680415e-01 1.96528e-09 3.67659e-08 2 -1.568368534984840e+00 -1.568368536411147e+00 1.42631e-09 7.41482e-09 3 -9.223475975460087e-01 -9.223476012643347e-01 3.71833e-09 7.49417e-08 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.323075807036195e+00 1.323075802130649e+00 4.90555e-09 1.32969e-08 2 9.206859948736307e-01 9.206859910271997e-01 3.84643e-09 1.69901e-08 3 -1.510743892226911e+00 -1.510743892203283e+00 2.36282e-11 2.53706e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.639714396171322e+00 2.639714399411134e+00 3.23981e-09 4.95835e-08 2 -1.562152627041218e+00 -1.562152628668553e+00 1.62733e-09 8.48183e-09 3 1.128202048624847e-01 1.128202048508496e-01 1.16351e-11 3.29368e-08 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.028905946760838e+00 -1.028905950782854e+00 4.02202e-09 7.82881e-08 2 1.467531595740075e+00 1.467531594825530e+00 9.14545e-10 1.93975e-08 3 1.492147089195078e+00 1.492147088954309e+00 2.40769e-10 3.14124e-08 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.828588457578967e+00 -1.828588459325188e+00 1.74622e-09 1.38685e-08 2 -2.048769482390659e+00 -2.048769484786970e+00 2.39631e-09 3.37849e-08 3 -2.219138159282775e+00 -2.219138163264475e+00 3.98170e-09 7.49794e-08 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.512593564427565e-01 1.512593560730138e-01 3.69743e-10 1.45727e-08 2 1.042869740453126e+00 1.042869739762887e+00 6.90239e-10 1.72769e-08 3 -3.781115388236003e-02 -3.781115621716822e-02 2.33481e-09 1.03300e-08 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.691768678148268e+00 2.691768677413243e+00 7.35025e-10 1.54604e-08 2 -1.742620369648931e+00 -1.742620373305893e+00 3.65696e-09 1.01353e-08 3 1.546519746799452e+00 1.546519748078986e+00 1.27953e-09 4.52089e-08 ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.631233762965469e-01 2.631233717115049e-01 4.58504e-09 1.28031e-08 2 1.345528939738438e+00 1.345528939524560e+00 2.13878e-10 2.17941e-09 3 4.216374877980304e-01 4.216374867616656e-01 1.03636e-09 5.31707e-08 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.402117389843248e-01 -1.402117277021478e-01 1.12822e-08 1.09204e-07 2 6.314972663282535e-01 6.314972686557641e-01 2.32751e-09 3.73478e-07 * 3 -1.020825797266328e+00 -1.020825798143231e+00 8.76902e-10 9.91044e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -2.734496737309970e-01 -2.734496795392892e-01 5.80829e-09 5.61433e-09 2 9.700525320675552e-01 9.700525228772966e-01 9.19026e-09 6.57003e-09 3 1.561405073859708e+00 1.561405075626535e+00 1.76683e-09 5.14072e-08 ----------------------------------------------------------------------------------------------------- 19 Fe 1 3.405348485405937e-01 3.405348447994809e-01 3.74111e-09 7.07004e-08 2 -1.169854702332661e-01 -1.169854734339851e-01 3.20072e-09 7.39866e-08 3 2.726637837360877e-01 2.726637775676090e-01 6.16848e-09 4.84895e-08 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.428481708190360e+00 1.428481711369553e+00 3.17919e-09 4.15905e-08 2 1.515502121310972e+00 1.515502121279465e+00 3.15070e-11 5.43126e-09 3 -1.476770435221619e+00 -1.476770431391346e+00 3.83027e-09 6.83655e-08 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.863961581317441e+00 -1.863961579677799e+00 1.63964e-09 3.86262e-08 2 -1.270622555335428e-01 -1.270622495058683e-01 6.02767e-09 4.34711e-08 3 -8.557769118946424e-01 -8.557769115982582e-01 2.96384e-10 2.21929e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.834089745899747e-01 6.834089733432304e-01 1.24674e-09 2.22456e-08 2 2.850467892855493e+00 2.850467892374406e+00 4.81088e-10 1.01362e-08 3 2.273718296706627e+00 2.273718280537007e+00 1.61696e-08 2.51037e-08 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -2.779094778620597e-02 -2.779094992128914e-02 2.13508e-09 5.17977e-08 2 5.617233617002484e-01 5.617233605974477e-01 1.10280e-09 1.88551e-08 3 1.206949646824215e-01 1.206949594647787e-01 5.21764e-09 8.52895e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.610579104441792e-01 1.610579089435094e-01 1.50067e-09 1.15197e-08 2 6.992900562040487e-01 6.992900550565612e-01 1.14749e-09 1.75439e-08 3 -1.184251630772090e+00 -1.184251631450026e+00 6.77936e-10 1.34728e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.050026881422906e+00 -1.050026885220396e+00 3.79749e-09 7.03480e-08 2 -1.538436361845402e+00 -1.538436369009647e+00 7.16425e-09 7.10517e-08 3 1.451281506606666e+00 1.451281499321782e+00 7.28488e-09 1.88871e-08 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -9.995362136574415e-01 -9.995362169095668e-01 3.25213e-09 1.30494e-09 2 1.145837537919636e+00 1.145837537656826e+00 2.62810e-10 6.92152e-09 3 -1.085905027548305e+00 -1.085905017987874e+00 9.56043e-09 4.31420e-07 * ----------------------------------------------------------------------------------------------------- 27 Fe 1 8.724980141982102e-01 8.724980121270772e-01 2.07113e-09 4.28492e-08 2 -3.765021082612429e+00 -3.765021085555605e+00 2.94318e-09 1.22422e-08 3 4.462882687076106e-02 4.462882501985967e-02 1.85090e-09 3.37566e-08 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -5.033598850039395e-01 -5.033598871823225e-01 2.17838e-09 9.77600e-09 2 9.945961699703511e-01 9.945961688329643e-01 1.13739e-09 1.98538e-08 3 -3.008668141076851e-01 -3.008668195305100e-01 5.42282e-09 4.59583e-08 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.528957299613104e+00 -1.528957308821878e+00 9.20877e-09 1.06073e-08 2 -1.434866889387877e+00 -1.434866887096428e+00 2.29145e-09 4.52181e-08 3 2.944418450206268e-01 2.944418369948414e-01 8.02579e-09 5.84234e-08 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -3.802293767872638e-01 -3.802293866311316e-01 9.84387e-09 9.18023e-08 2 8.020012042835335e-01 8.020012061724064e-01 1.88887e-09 5.97177e-08 3 -7.530009298695948e-01 -7.530009303708624e-01 5.01268e-10 9.01078e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 8.524789516083903e-01 8.524789491396044e-01 2.46879e-09 1.89664e-08 2 -1.772408650784389e+00 -1.772408658482349e+00 7.69796e-09 4.68073e-08 3 6.837266044187222e-01 6.837266071685804e-01 2.74986e-09 7.99036e-08 ----------------------------------------------------------------------------------------------------- 32 Fe 1 3.384369259045313e-01 3.384369244273061e-01 1.47723e-09 1.57761e-08 2 8.515993037657283e-01 8.515993027975054e-01 9.68223e-10 1.78643e-08 3 6.053271867336707e-01 6.053271835727679e-01 3.16090e-09 1.39369e-08 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = ----------------------- = 8.04653e-08 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 = H | a0 = 2.428365707397461 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.114747796038576e-01 -1.114747237012145e-01 5.59026e-08 4.85996e-07 2 -1.246000396696998e-01 -1.245999772654615e-01 6.24042e-08 1.10450e-06 3 -1.134817002048250e-01 -1.134816488489171e-01 5.13559e-08 4.10510e-07 ----------------------------------------------------------------------------------------------------- 2 H 1 3.660030193208798e+00 3.660030705257886e+00 5.12049e-07 1.36946e-06 2 5.074544867981883e+00 5.074543905421798e+00 9.62560e-07 2.80727e-06 3 -9.731267618665520e-01 -9.731272310765056e-01 4.69210e-07 9.85470e-06 ----------------------------------------------------------------------------------------------------- 3 H 1 1.346273312454576e+00 1.346272290928137e+00 1.02153e-06 3.99198e-06 2 2.219592881908622e+00 2.219592797988278e+00 8.39203e-08 6.26948e-06 3 4.525494016979572e-01 4.525493472813526e-01 5.44166e-08 2.25520e-04 * ----------------------------------------------------------------------------------------------------- 4 H 1 -6.618843065909780e-01 -6.618843524361618e-01 4.58452e-08 1.09793e-06 2 -1.202916762272434e+00 -1.202916833115537e+00 7.08431e-08 9.88974e-07 3 -1.168899895337561e+00 -1.168899920504977e+00 2.51674e-08 3.55756e-07 ----------------------------------------------------------------------------------------------------- 5 H 1 1.587705423707337e+00 1.587705076728203e+00 3.46979e-07 3.21105e-06 2 -7.620794555298868e-01 -7.620792573867529e-01 1.98143e-07 5.71259e-06 3 -5.001230783943642e-01 -5.001230592158922e-01 1.91785e-08 4.68257e-06 ----------------------------------------------------------------------------------------------------- 6 H 1 3.910985796717700e-01 3.910980347057030e-01 5.44966e-07 1.26605e-05 2 -6.521165861751540e-01 -6.521167282162320e-01 1.42041e-07 9.93569e-07 3 3.963533469410296e-01 3.963534276966460e-01 8.07556e-08 2.20286e-05 * ----------------------------------------------------------------------------------------------------- 7 H 1 -6.355570764158117e-01 -6.355570889857447e-01 1.25699e-08 5.67603e-06 2 1.154903304002363e-01 1.154906508116073e-01 3.20411e-07 4.79070e-06 3 -1.319137281136658e+00 -1.319137331765319e+00 5.06287e-08 3.50813e-07 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.515696593550996e-01 -1.515689182937282e-01 7.41061e-07 2.89397e-05 * 2 -1.868900136734369e+00 -1.868900381660144e+00 2.44926e-07 5.96854e-06 3 3.284335575202380e-01 3.284326741590196e-01 8.83361e-07 1.15638e-05 ----------------------------------------------------------------------------------------------------- 9 H 1 -1.855024740473351e+00 -1.855024620022473e+00 1.20451e-07 2.32261e-06 2 -4.371166254338487e-01 -4.371167129569124e-01 8.75231e-08 1.03881e-06 3 -3.527864485789495e-01 -3.527866585953145e-01 2.10016e-07 7.56671e-07 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.890269982560310e+00 -1.890270045005598e+00 6.24453e-08 4.64699e-07 2 -3.287958336973595e+00 -3.287958390983950e+00 5.40104e-08 1.10674e-06 3 4.310744251387987e+00 4.310744318920428e+00 6.75324e-08 2.31108e-06 ----------------------------------------------------------------------------------------------------- 11 H 1 2.084681412328700e+00 2.084683840032457e+00 2.42770e-06 1.00243e-05 2 4.188468315777638e+00 4.188468839122967e+00 5.23345e-07 8.19368e-05 * 3 -4.482035082118264e+00 -4.482034910964900e+00 1.71153e-07 7.94764e-05 * ----------------------------------------------------------------------------------------------------- 12 H 1 -1.798837450044541e+00 -1.798837501606182e+00 5.15616e-08 6.67218e-07 2 7.158447987493475e-01 7.158446590546488e-01 1.39695e-07 9.24936e-07 3 -2.310561134225340e-01 -2.310561506007963e-01 3.71783e-08 2.28668e-07 ----------------------------------------------------------------------------------------------------- 13 H 1 -2.253394862190860e+00 -2.253394806044104e+00 5.61468e-08 8.47930e-07 2 -6.013677644234114e+00 -6.013677642178032e+00 2.05608e-09 3.03236e-07 3 -2.046187196863198e+00 -2.046187214865110e+00 1.80019e-08 4.21808e-07 ----------------------------------------------------------------------------------------------------- 14 H 1 1.070358479782987e-01 1.070358269434809e-01 2.10348e-08 5.95107e-07 2 5.586257834086415e-02 5.586260607452378e-02 2.77337e-08 2.67574e-07 3 -8.170804608764624e-02 -8.170801440243633e-02 3.16852e-08 7.33794e-07 ----------------------------------------------------------------------------------------------------- 15 H 1 8.718662554217154e-01 8.718662147698427e-01 4.06519e-08 1.53751e-07 2 -8.507545417006221e-01 -8.507546041572166e-01 6.24566e-08 1.19978e-06 3 3.396988931820446e-01 3.396987418846639e-01 1.51297e-07 1.77594e-06 ----------------------------------------------------------------------------------------------------- 16 H 1 3.346947524590678e-01 3.346947387390829e-01 1.37200e-08 2.36822e-06 2 5.366854694164597e-01 5.366854309314860e-01 3.84850e-08 3.01969e-06 3 1.692932572555530e+00 1.692932619370997e+00 4.68155e-08 6.00152e-07 ----------------------------------------------------------------------------------------------------- 17 H 1 -4.244475602006778e-01 -4.244472439773094e-01 3.16223e-07 7.52300e-06 2 2.263433789258373e-01 2.263438371799252e-01 4.58254e-07 4.52684e-06 3 2.162249455869029e-01 2.162250790014932e-01 1.33415e-07 2.27698e-06 ----------------------------------------------------------------------------------------------------- 18 H 1 -1.407668399068140e+00 -1.407664552097995e+00 3.84697e-06 4.94776e-06 2 -4.833490092056311e-01 -4.833493661562046e-01 3.56951e-07 4.75352e-06 3 9.587709064863231e-01 9.587709447785334e-01 3.82922e-08 1.78443e-06 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.690611749731014e-01 -1.690610185836841e-01 1.56389e-07 1.77523e-06 2 -2.578327626295787e-01 -2.578329761598045e-01 2.13530e-07 1.24940e-06 3 1.297084804996225e-01 1.297081868785427e-01 2.93621e-07 3.33235e-06 ----------------------------------------------------------------------------------------------------- 20 H 1 -2.233759095312889e-01 -2.233753448199362e-01 5.64711e-07 1.64493e-06 2 3.395600772998159e+00 3.395600696803850e+00 7.61943e-08 4.40029e-06 3 -4.781580038223270e+00 -4.781580012463743e+00 2.57595e-08 2.15277e-06 ----------------------------------------------------------------------------------------------------- 21 H 1 1.884967935351458e+00 1.884968199340762e+00 2.63989e-07 3.70197e-06 2 -2.565574073324916e+00 -2.565574028188728e+00 4.51362e-08 6.49940e-07 3 1.746979978042637e+00 1.746980024671254e+00 4.66286e-08 3.56255e-04 * ----------------------------------------------------------------------------------------------------- 22 H 1 4.142935301356051e+00 4.142935273058837e+00 2.82972e-08 6.05213e-07 2 6.373616363568948e+00 6.373616695831895e+00 3.32263e-07 3.71250e-07 3 2.985212225877658e+00 2.985212138899134e+00 8.69785e-08 2.82472e-06 ----------------------------------------------------------------------------------------------------- 23 H 1 -2.287552664964892e+00 -2.287552757071450e+00 9.21066e-08 5.32764e-07 2 -7.545697245297434e-01 -7.545695837167159e-01 1.40813e-07 6.89356e-07 3 -1.164457664771498e+00 -1.164457707699486e+00 4.29280e-08 2.34319e-07 ----------------------------------------------------------------------------------------------------- 24 H 1 -2.710706352778028e-01 -2.710708659992954e-01 2.30721e-07 1.31988e-06 2 4.201911658192014e-01 4.201914335870838e-01 2.67768e-07 2.43836e-06 3 1.209040261478014e+00 1.209040164791455e+00 9.66866e-08 5.12466e-07 ----------------------------------------------------------------------------------------------------- 25 H 1 2.185574426173215e+00 2.185574233783153e+00 1.92390e-07 1.01484e-06 2 -2.968084843134868e+00 -2.968084792963617e+00 5.01713e-08 5.15925e-07 3 9.342530978669130e+00 9.342530850865129e+00 1.27804e-07 1.89895e-06 ----------------------------------------------------------------------------------------------------- 26 H 1 1.482022924648321e+00 1.482023359832585e+00 4.35184e-07 2.09438e-05 * 2 2.427921710076945e+00 2.427919923530506e+00 1.78655e-06 9.41506e-06 3 -1.203857157811156e+00 -1.203857515395350e+00 3.57584e-07 6.48857e-06 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.989613368413011e+00 -2.989613098474289e+00 2.69939e-07 3.27795e-06 2 -1.338829288312905e+00 -1.338829017453677e+00 2.70859e-07 4.43045e-07 3 -1.764847475009008e+00 -1.764847503792148e+00 2.87831e-08 1.52664e-06 ----------------------------------------------------------------------------------------------------- 28 H 1 -2.526688559243979e-01 -2.526688848560963e-01 2.89317e-08 5.66720e-07 2 3.318109112268943e-01 3.318108763396737e-01 3.48872e-08 1.91404e-06 3 1.425194887721490e-01 1.425194472178379e-01 4.15543e-08 1.01226e-07 ----------------------------------------------------------------------------------------------------- 29 H 1 -2.150275781156037e+00 -2.150272605408547e+00 3.17575e-06 2.23917e-05 * 2 2.175425868693889e+00 2.175422723659192e+00 3.14503e-06 2.09158e-06 3 5.484840483920573e-01 5.484836308919082e-01 4.17500e-07 7.04460e-06 ----------------------------------------------------------------------------------------------------- 30 H 1 -5.637651293109955e-01 -5.637651133179323e-01 1.59931e-08 6.79164e-07 2 1.306095852785839e-01 1.306095737771936e-01 1.15014e-08 1.11517e-06 3 7.669901240417974e-01 7.669901419489438e-01 1.79071e-08 8.11753e-07 ----------------------------------------------------------------------------------------------------- 31 H 1 -6.887378456931483e-01 -6.887377089520967e-01 1.36741e-07 1.47943e-06 2 -4.939579677940211e+00 -4.939579607795809e+00 7.01444e-08 3.02677e-07 3 -4.691727831190557e+00 -4.691728011405663e+00 1.80215e-07 3.29524e-06 ----------------------------------------------------------------------------------------------------- 32 H 1 7.073638169889941e-01 7.073637920817661e-01 2.49072e-08 5.44746e-07 2 1.199305086380671e-01 1.199304457456412e-01 6.28924e-08 2.65774e-07 3 -6.921616901150422e-01 -6.921617189295847e-01 2.88145e-08 6.64563e-07 ----------------------------------------------------------------------------------------------------- * 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 = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 2.77435e-06 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 = O | a0 = 2.8697853088378906 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.674255186165414e-01 -1.674254982603564e-01 2.03562e-08 1.66124e-02 * 2 7.541333487780186e-01 7.541333788574619e-01 3.00794e-08 1.34716e-07 3 -8.520768740813167e-01 -8.520768795363142e-01 5.45500e-09 2.22561e-08 ----------------------------------------------------------------------------------------------------- 2 O 1 -9.248138455093188e-01 -9.248143110961754e-01 4.65587e-07 1.54224e-06 2 -1.646315550840233e+00 -1.646315577540715e+00 2.67005e-08 7.90501e-07 3 -7.994843984086236e-01 -7.994843617141341e-01 3.66945e-08 4.76235e-06 * ----------------------------------------------------------------------------------------------------- 3 O 1 -3.503366587867961e+00 -3.503366500294540e+00 8.75734e-08 3.50452e-07 2 -5.612174679414297e+00 -5.612174684835948e+00 5.42165e-09 8.38758e-07 3 -9.075846433398217e-01 -9.075846152661242e-01 2.80737e-08 2.85562e-06 ----------------------------------------------------------------------------------------------------- 4 O 1 -2.533467430382955e+00 -2.533467417227128e+00 1.31558e-08 6.18696e-08 2 -4.821732005902869e+00 -4.821732024046376e+00 1.81435e-08 2.68481e-07 3 -4.310948135940955e-01 -4.310948138782748e-01 2.84179e-10 2.49968e-07 ----------------------------------------------------------------------------------------------------- 5 O 1 6.275732483657844e+00 6.275732464097907e+00 1.95599e-08 1.02965e-07 2 -3.402867869978517e+00 -3.402867870036486e+00 5.79687e-11 1.67255e-06 3 -1.365585488135142e+00 -1.365585456839411e+00 3.12957e-08 1.62456e-07 ----------------------------------------------------------------------------------------------------- 6 O 1 3.317721069461720e+00 3.317721075373760e+00 5.91204e-09 1.11155e-07 2 1.818023103194227e+00 1.818023108908895e+00 5.71467e-09 2.55305e-07 3 -4.348093683261322e-01 -4.348093843884229e-01 1.60623e-08 3.80566e-08 ----------------------------------------------------------------------------------------------------- 7 O 1 -3.135175746102228e+00 -3.135175753728451e+00 7.62622e-09 4.40922e-08 2 -1.495362417277604e+00 -1.495362423146032e+00 5.86843e-09 4.62622e-07 3 -3.276204645135396e+00 -3.276204660465757e+00 1.53304e-08 1.82256e-06 ----------------------------------------------------------------------------------------------------- 8 O 1 -3.010764970522306e+00 -3.010764683311898e+00 2.87210e-07 4.27896e-06 2 -1.964806312798104e+00 -1.964806318733070e+00 5.93497e-09 6.43006e-07 3 -1.862692114756256e+00 -1.862692153678292e+00 3.89220e-08 2.56684e-06 ----------------------------------------------------------------------------------------------------- 9 O 1 -2.515383665800707e-01 -2.515383797789321e-01 1.31989e-08 7.24278e-07 2 3.029605127113874e+00 3.029605101180241e+00 2.59336e-08 8.07504e-07 3 -7.465357932571226e-01 -7.465357946119543e-01 1.35483e-09 7.89710e-08 ----------------------------------------------------------------------------------------------------- 10 O 1 -2.233062310500961e+00 -2.233062251395086e+00 5.91059e-08 7.56941e-08 2 1.826815047680333e+00 1.826815139297474e+00 9.16171e-08 1.66200e-06 3 -2.223618850760912e+00 -2.223618826333406e+00 2.44275e-08 1.04524e-07 ----------------------------------------------------------------------------------------------------- 11 O 1 6.436756671423096e-01 6.436753551474160e-01 3.11995e-07 3.83228e-06 2 -3.174755844257116e+00 -3.174755799332764e+00 4.49244e-08 2.67225e-07 3 -4.360218691723504e+00 -4.360218716389638e+00 2.46661e-08 2.54389e-06 ----------------------------------------------------------------------------------------------------- 12 O 1 -4.728638456392186e+00 -4.728638461243323e+00 4.85114e-09 9.17865e-08 2 -4.217621674691556e+00 -4.217621677861320e+00 3.16976e-09 1.29580e-07 3 5.718208136733101e+00 5.718208132857217e+00 3.87588e-09 1.14380e-07 ----------------------------------------------------------------------------------------------------- 13 O 1 5.444073417439267e-01 5.444073436565106e-01 1.91258e-09 9.05685e-08 2 1.668627322243390e+00 1.668627325902194e+00 3.65880e-09 9.95657e-07 3 -4.231723504739450e+00 -4.231723495076876e+00 9.66257e-09 4.76608e-03 * ----------------------------------------------------------------------------------------------------- 14 O 1 7.841820789665032e-01 7.841820731706990e-01 5.79580e-09 7.86125e-08 2 2.407456660961075e+00 2.407456623821521e+00 3.71396e-08 5.49651e-07 3 -7.136598247235003e-01 -7.136598734816870e-01 4.87582e-08 2.28610e-06 ----------------------------------------------------------------------------------------------------- 15 O 1 6.945013464671393e+00 6.945013523301416e+00 5.86300e-08 1.55394e-06 2 -3.199538337184568e+00 -3.199538267626898e+00 6.95577e-08 9.79351e-08 3 -3.804378782758770e+00 -3.804378838969209e+00 5.62104e-08 8.47151e-07 ----------------------------------------------------------------------------------------------------- 16 O 1 1.913211252752097e+00 1.913211252935350e+00 1.83254e-10 1.30073e-07 2 2.916207356563565e+00 2.916207317421722e+00 3.91418e-08 4.99379e-08 3 -2.987027692740321e+00 -2.987027682336532e+00 1.04038e-08 7.34516e-07 ----------------------------------------------------------------------------------------------------- 17 O 1 -2.423109952398932e-01 -2.423109934289840e-01 1.81091e-09 8.22593e-08 2 -3.960537598371179e-01 -3.960536662291854e-01 9.36079e-08 1.52146e-06 3 -1.541111961238921e+00 -1.541111945984443e+00 1.52545e-08 8.23875e-08 ----------------------------------------------------------------------------------------------------- 18 O 1 -5.567932363512943e+00 -5.567932250181321e+00 1.13332e-07 1.23787e-06 2 -1.340168921770861e+00 -1.340168881214441e+00 4.05564e-08 1.05582e-06 3 3.375424122277824e+00 3.375424100797006e+00 2.14808e-08 1.21260e-06 ----------------------------------------------------------------------------------------------------- 19 O 1 1.693796918693171e+00 1.693796918643691e+00 4.94793e-11 6.43013e-08 2 3.035081283997535e-01 3.035081340305993e-01 5.63085e-09 6.15957e-03 * 3 1.700704345637345e+00 1.700704345934065e+00 2.96720e-10 7.64311e-08 ----------------------------------------------------------------------------------------------------- 20 O 1 2.779683122795640e+00 2.779683116310523e+00 6.48512e-09 2.08569e-08 2 -4.386605554564364e-01 -4.386605453346971e-01 1.01217e-08 1.11377e-07 3 2.237094791438916e+00 2.237094785849043e+00 5.58987e-09 5.38366e-08 ----------------------------------------------------------------------------------------------------- 21 O 1 1.011805663962041e+00 1.011805625816705e+00 3.81453e-08 2.03451e-07 2 -1.472002858880944e+00 -1.472002815383252e+00 4.34977e-08 4.84273e-08 3 1.778956142072846e+00 1.778956061314190e+00 8.07587e-08 9.14913e-07 ----------------------------------------------------------------------------------------------------- 22 O 1 5.386781908194984e+00 5.386781936427539e+00 2.82326e-08 2.97892e-07 2 2.156924340190999e+00 2.156924326426274e+00 1.37647e-08 9.91185e-07 3 3.081908090401334e+00 3.081908171137360e+00 8.07360e-08 6.51467e-07 ----------------------------------------------------------------------------------------------------- 23 O 1 -2.038487292769411e-01 -2.038487368886679e-01 7.61173e-09 2.43794e-08 2 -5.638835144442873e-02 -5.638838328207038e-02 3.18376e-08 1.54032e-07 3 1.016941252823441e+00 1.016941251931029e+00 8.92413e-10 6.99408e-07 ----------------------------------------------------------------------------------------------------- 24 O 1 1.663028090599668e+00 1.663028093710038e+00 3.11037e-09 7.10542e-08 2 -3.942238260644626e+00 -3.942238255340157e+00 5.30447e-09 5.99823e-07 3 2.790691236857182e+00 2.790691379441325e+00 1.42584e-07 8.91482e-07 ----------------------------------------------------------------------------------------------------- 25 O 1 -8.947145720916330e+00 -8.947145724058140e+00 3.14181e-09 7.16927e-07 2 1.116911793493040e+01 1.116911785628720e+01 7.86432e-08 1.70341e-06 3 -8.310677316544847e+00 -8.310677366017172e+00 4.94723e-08 3.70423e-07 ----------------------------------------------------------------------------------------------------- 26 O 1 3.204512798540037e+00 3.204512698141591e+00 1.00398e-07 3.88890e-07 2 4.744822455324051e+00 4.744822143577369e+00 3.11747e-07 1.64014e-06 3 2.054312071198146e+00 2.054312026733817e+00 4.44643e-08 1.05209e-06 ----------------------------------------------------------------------------------------------------- 27 O 1 -4.394056135104567e+00 -4.394056175983476e+00 4.08789e-08 2.47072e-07 2 1.041526455167438e+00 1.041526444173820e+00 1.09936e-08 9.51378e-08 3 5.372204360435778e+00 5.372204143284373e+00 2.17151e-07 1.06880e-06 ----------------------------------------------------------------------------------------------------- 28 O 1 7.799456806624518e-01 7.799456761198296e-01 4.54262e-09 3.65651e-08 2 -5.835681719965636e-01 -5.835681806200249e-01 8.62346e-09 5.56719e-08 3 1.960695180348859e+00 1.960695178626386e+00 1.72247e-09 3.23137e-08 ----------------------------------------------------------------------------------------------------- 29 O 1 -2.503908787267691e+00 -2.503909032259095e+00 2.44991e-07 2.63725e-06 2 -3.158525577282489e+00 -3.158525705664904e+00 1.28382e-07 2.39243e-06 3 3.982183592453769e+00 3.982183694301856e+00 1.01848e-07 1.29353e-05 * ----------------------------------------------------------------------------------------------------- 30 O 1 1.154633226425523e+00 1.154633331896618e+00 1.05471e-07 2.12887e-07 2 1.584866953771813e+00 1.584866980655836e+00 2.68840e-08 1.78906e-07 3 3.178082578627978e+00 3.178082640443984e+00 6.18160e-08 3.49066e-07 ----------------------------------------------------------------------------------------------------- 31 O 1 2.279525309896734e+00 2.279525004790038e+00 3.05107e-07 4.40422e-03 * 2 5.667807917155537e-01 5.667808098010396e-01 1.80855e-08 5.30665e-07 3 -1.659729197145670e+00 -1.659729027059178e+00 1.70086e-07 1.91902e-07 ----------------------------------------------------------------------------------------------------- 32 O 1 1.969799885626853e+00 1.969800022786807e+00 1.37160e-07 4.49461e-03 * 2 4.934366123623852e+00 4.934366005954618e+00 1.17669e-07 5.90565e-07 3 2.260808060103296e+00 2.260808079224060e+00 1.91208e-08 3.05428e-07 ----------------------------------------------------------------------------------------------------- * 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 = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 5.64613e-07 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 = Fe H O | a0 = 3.477774670204236 | (Configuration in file "config-FeHO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 1.680189550983996e+00 1.643731420884830e+00 3.64581e-02 8.75332e-01 2 1.235807316742710e+00 5.604305851267938e-01 6.75377e-01 9.05517e-01 3 1.072696113633460e+00 9.288840208176503e-01 1.43812e-01 1.02868e+00 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.320795346329680e+00 -1.218092861262983e+00 1.02702e-01 7.07386e+00 * 2 -3.506608037004472e-01 -3.194816501515269e-01 3.11792e-02 1.36313e-03 3 -1.494755422001267e-01 5.698086706651420e-02 2.06456e-01 3.08405e-02 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -3.069653382603552e+00 -3.013972058756503e+00 5.56813e-02 1.06929e-02 2 1.206311165003219e+00 1.295201675645028e+00 8.88905e-02 1.10383e-01 3 9.926199591892020e-01 9.890265438851686e-01 3.59342e-03 2.18222e-02 ----------------------------------------------------------------------------------------------------- 4 H 1 6.386625009695187e-01 7.758150750431188e-01 1.37153e-01 1.43984e-01 2 5.686437131702481e-01 1.591816128192696e+00 1.02317e+00 8.24634e-01 3 -1.079799015807889e+00 -2.052958137492486e-01 8.74503e-01 1.10310e-02 ----------------------------------------------------------------------------------------------------- 5 Fe 1 3.272772087307732e+00 3.377784677846828e+00 1.05013e-01 1.76754e-01 2 2.494575479062715e+00 2.494900050738891e+00 3.24572e-04 4.70759e-03 3 2.028472558684488e+00 2.031070742102520e+00 2.59818e-03 7.62104e-03 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.906390076510142e+00 -1.049999126059211e+00 8.56391e-01 3.65465e-01 2 -7.840243576130270e-01 -2.556589328819185e+00 1.77256e+00 1.88822e-02 3 2.160382005854214e-01 7.393147980249704e-02 1.42107e-01 4.11613e+00 * ----------------------------------------------------------------------------------------------------- 7 H 1 -2.064353818791139e+00 -1.563160573280387e+00 5.01193e-01 7.54658e-01 2 6.433838999475941e-02 -2.270373970025391e-02 8.70421e-02 7.15304e-03 3 -3.962254797879148e-01 -3.514104963625832e-01 4.48150e-02 3.80122e-02 ----------------------------------------------------------------------------------------------------- 8 O 1 -1.350787627692734e+00 -2.284568244319294e+00 9.33781e-01 1.35840e+00 2 -4.418268430887250e+00 -2.365679103467817e+00 2.05259e+00 8.86794e-02 3 7.244121277114569e-01 6.180045153205771e-01 1.06408e-01 3.01318e+00 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.705413715278022e+00 1.688140746047365e+00 1.72730e-02 9.79707e-05 2 -3.585130125578688e-01 -3.931182352409154e-01 3.46052e-02 3.50435e-04 3 1.627367918381873e+00 1.608184298841149e+00 1.91836e-02 1.32488e-03 ----------------------------------------------------------------------------------------------------- 10 Fe 1 3.217610165717500e-03 4.552143232917222e-04 2.76240e-03 2.70395e-01 2 -2.356869409324719e+00 -2.292748721069825e+00 6.41207e-02 7.44545e-02 3 1.431949213037883e+00 1.418290555374276e+00 1.36587e-02 2.93610e-01 ----------------------------------------------------------------------------------------------------- 11 Fe 1 1.508838294797939e+00 1.292312333815884e+00 2.16526e-01 7.15108e-02 2 -1.431424776440779e+00 -1.430393102121966e+00 1.03167e-03 1.56959e-01 3 -7.336766839030221e-01 -7.198652457998702e-01 1.38114e-02 9.24244e-02 ----------------------------------------------------------------------------------------------------- 12 Fe 1 2.633771108344182e-01 2.761178745842186e-01 1.27408e-02 1.07818e-01 2 1.542138303403861e+00 1.556282541115321e+00 1.41442e-02 1.54524e-02 3 -2.666734791895569e+00 -2.654279983838478e+00 1.24548e-02 8.04851e-03 ----------------------------------------------------------------------------------------------------- 13 O 1 -1.897046991997838e+00 -1.797662032337773e+00 9.93850e-02 1.25721e-02 2 1.555421444021164e+00 1.510637444639805e+00 4.47840e-02 3.55632e-02 3 -9.166193370004242e-01 -9.364832894436885e-01 1.98640e-02 2.63524e+00 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -1.895768876221452e+00 -1.878912564302888e+00 1.68563e-02 1.03154e-02 2 -2.234385523167399e+00 -2.180152075709440e+00 5.42334e-02 1.19744e-02 3 2.708736228183066e+00 2.761278186447502e+00 5.25420e-02 3.18647e-02 ----------------------------------------------------------------------------------------------------- 15 O 1 1.651707650636054e+00 1.535113730625793e+00 1.16594e-01 1.33806e+00 2 3.243500098550197e+00 2.807843962368875e+00 4.35656e-01 2.34610e+00 3 -1.195957693868245e+00 -2.682007008274361e+00 1.48605e+00 6.49869e-03 ----------------------------------------------------------------------------------------------------- 16 H 1 2.309328008077336e-01 4.900325893588429e-01 2.59100e-01 1.60408e-01 2 -8.562590173783323e-01 1.429850705051687e+00 2.28611e+00 3.05654e+00 3 -1.090333412618897e+00 -8.682430225005163e-01 2.22090e-01 2.12101e+00 ----------------------------------------------------------------------------------------------------- 17 O 1 1.352574442987001e+00 1.043506142406957e+00 3.09068e-01 4.90879e-02 2 1.184302815784211e+00 -1.739553594620988e+00 2.92386e+00 5.00895e-02 3 -1.018146627169696e+00 -1.060697919117192e+00 4.25513e-02 3.45363e-02 ----------------------------------------------------------------------------------------------------- 18 H 1 5.295733607679100e-01 1.216163572283682e+00 6.86590e-01 3.27953e+00 2 -9.872806752431623e-01 3.364341967531692e-02 1.02092e+00 2.87696e+00 3 -5.180478858025306e-01 -7.358390634061178e-01 2.17791e-01 2.16486e-03 ----------------------------------------------------------------------------------------------------- 19 O 1 1.760220957454571e+00 2.419443490224700e+00 6.59223e-01 1.73951e-01 2 -1.888015094872671e-01 -1.130770282079621e+00 9.41969e-01 2.10104e-03 3 -1.499489383310515e+00 -9.738350979399328e-01 5.25654e-01 5.90098e-02 ----------------------------------------------------------------------------------------------------- 20 H 1 9.606219549193684e-02 1.363066917375049e-01 4.02445e-02 2.87966e-01 2 -7.428395910502610e-01 1.463837220763110e+00 2.20668e+00 6.24257e-04 3 -1.030893110809980e+00 -1.028808007924118e+00 2.08510e-03 2.06865e-03 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.175816165815282e+00 1.321018749953611e+00 1.45203e-01 1.09571e-01 2 5.735767222840566e+00 5.805027373862122e+00 6.92602e-02 1.62613e-02 3 2.794170706778222e+00 2.819272598470505e+00 2.51019e-02 1.26918e-02 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.503007529859596e+00 -3.795875074827058e-01 1.12342e+00 1.19549e-01 2 -2.901534943123288e-01 -2.660538184916430e-01 2.40997e-02 7.73212e+00 * 3 -3.945339035835242e-01 5.545743943938012e-01 9.49108e-01 2.16859e+00 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.801598554865078e+00 -1.166335835253626e+00 6.35263e-01 1.11164e+00 2 -1.675671252274537e-01 -2.252095578219098e-01 5.76424e-02 1.94582e-03 3 -9.870683175471286e-01 -1.624997995912565e+00 6.37930e-01 3.07111e-01 ----------------------------------------------------------------------------------------------------- 24 O 1 5.078045595126535e-01 3.671983117560328e-01 1.40606e-01 3.05885e+00 2 -2.222970138122740e+00 -2.936808630326168e+00 7.13838e-01 2.82813e-02 3 -1.475627699676270e+00 -1.182873213979584e+00 2.92754e-01 9.71889e-01 ----------------------------------------------------------------------------------------------------- 25 Fe 1 2.699242719381769e-01 2.604024215178034e-01 9.52185e-03 4.33237e-02 2 -2.561243177931077e+00 -2.670531883079466e+00 1.09289e-01 3.48896e-01 3 3.650152180476372e+00 3.766462970264295e+00 1.16311e-01 1.92367e-03 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.834800495107319e+00 1.804183728103623e+00 3.06168e-02 1.93519e-01 2 5.241463344319823e-01 5.299097137368478e-01 5.76338e-03 8.20479e-03 3 3.539436461098841e+00 3.510409509277268e+00 2.90270e-02 2.39179e+00 ----------------------------------------------------------------------------------------------------- 27 H 1 1.419463610235696e-01 -8.034577547504143e-01 9.45404e-01 2.48147e+00 2 8.610005729397537e-01 4.917926769599745e-01 3.69208e-01 5.03282e+00 * 3 -9.177481868381414e-01 -8.069100352510957e-01 1.10838e-01 4.84599e-01 ----------------------------------------------------------------------------------------------------- 28 O 1 1.200467232705517e+00 1.204470235830034e+00 4.00300e-03 5.61846e-03 2 -1.629680758697516e+00 -4.411133214432222e-01 1.18857e+00 6.86405e-02 3 -3.011326961741851e+00 -2.715339186152056e+00 2.95988e-01 4.10438e-03 ----------------------------------------------------------------------------------------------------- 29 O 1 -1.299742550124058e+00 -1.290307771791336e+00 9.43478e-03 1.93826e-02 2 1.244337809290993e+00 8.018172850012837e-01 4.42521e-01 5.54831e-02 3 -7.694161128846143e-01 -7.404681532857360e-01 2.89480e-02 3.28323e+00 ----------------------------------------------------------------------------------------------------- 30 H 1 -3.294874173456919e-01 -3.642891877586069e-01 3.48018e-02 9.58048e-01 2 -3.402949852431589e-01 3.437780814778923e-01 6.84073e-01 2.87743e-02 3 -4.534099873849484e-02 -1.414717147540842e-01 9.61307e-02 5.95991e-01 ----------------------------------------------------------------------------------------------------- 31 H 1 -8.449456067165686e-01 2.190785031716650e-01 1.06402e+00 6.98235e-01 2 6.837873970422939e-02 -2.828011270288895e-02 9.66589e-02 4.29603e-03 3 8.407178896493178e-02 -2.981163909985444e-01 3.82188e-01 8.79020e-02 ----------------------------------------------------------------------------------------------------- 32 O 1 -5.407235855275379e-01 -3.743780678053292e-01 1.66346e-01 1.59989e+00 2 3.925673814441749e-01 7.574660281750550e-01 3.64899e-01 1.72287e-02 3 -9.736623115403854e-01 -9.122583128116724e-01 6.14040e-02 2.12623e+00 ----------------------------------------------------------------------------------------------------- * 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 = 18, direction = 2: |F_model - F_numer| error = ----------------------- = 3.03454e+01 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.03454e+01 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 3.03454e+01 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. === Verification check vc-forces-numerical-derivative end (2019-07-20 01:17:41) ===