!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 Supported species : Ca H O Si 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 = Ca | a0 = 5.526317596435547 | (Configuration in file "config-Ca.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ca 1 1.510547598850930e+00 1.510547598852811e+00 1.88138e-12 6.79756e-10 * 2 1.429867535408212e+00 1.429867535407481e+00 7.31193e-13 1.00844e-11 3 1.518236963497105e+00 1.518236963495440e+00 1.66467e-12 1.82123e-11 ----------------------------------------------------------------------------------------------------- 2 Ca 1 -4.639096515750029e-01 -4.639096515758035e-01 8.00582e-13 8.96855e-12 2 -4.360524210134410e-01 -4.360524210139274e-01 4.86444e-13 9.10044e-12 3 2.098010427175649e+00 2.098010427175721e+00 7.19425e-14 1.72369e-11 ----------------------------------------------------------------------------------------------------- 3 Ca 1 -3.878912086672730e-01 -3.878912086652402e-01 2.03276e-12 1.84882e-11 2 2.260476907244695e+00 2.260476907246008e+00 1.31317e-12 1.40257e-11 3 -3.903089961259335e-01 -3.903089961257483e-01 1.85185e-13 6.44124e-12 ----------------------------------------------------------------------------------------------------- 4 Ca 1 2.304646617510977e+00 2.304646617510259e+00 7.18092e-13 9.16467e-12 2 -3.736836449990877e-01 -3.736836449966831e-01 2.40463e-12 1.33127e-11 3 -2.531797389644034e-01 -2.531797389641852e-01 2.18270e-13 1.32772e-10 * ----------------------------------------------------------------------------------------------------- 5 Ca 1 1.239304923829441e-01 1.239304923827485e-01 1.95566e-13 3.68365e-12 2 1.976806330243354e+00 1.976806330243918e+00 5.64437e-13 4.22209e-11 3 1.688044331812726e+00 1.688044331811488e+00 1.23790e-12 3.84737e-12 ----------------------------------------------------------------------------------------------------- 6 Ca 1 -1.611567073874838e+00 -1.611567073874191e+00 6.47704e-13 2.85585e-11 2 -3.838681018172396e-01 -3.838681018168775e-01 3.62099e-13 1.37676e-11 3 1.917735719938824e+00 1.917735719942692e+00 3.86802e-12 7.66254e-12 ----------------------------------------------------------------------------------------------------- 7 Ca 1 -1.758447185590368e+00 -1.758447185593267e+00 2.89879e-12 2.30129e-11 2 1.822164914915096e+00 1.822164914914259e+00 8.36886e-13 2.85376e-11 3 1.201522020883199e-01 1.201522020871604e-01 1.15948e-12 3.62868e-11 ----------------------------------------------------------------------------------------------------- 8 Ca 1 6.600248347037352e-01 6.600248347017028e-01 2.03237e-12 2.25366e-11 2 -1.130024878828016e+00 -1.130024878826881e+00 1.13443e-12 8.77209e-12 3 -5.131500976755639e-01 -5.131500976754072e-01 1.56652e-13 1.07564e-11 ----------------------------------------------------------------------------------------------------- 9 Ca 1 1.587993809922332e+00 1.587993809921490e+00 8.41549e-13 4.92961e-12 2 2.042585966425082e-01 2.042585966415627e-01 9.45466e-13 1.25024e-11 3 1.961519868990024e+00 1.961519868988499e+00 1.52478e-12 4.06164e-12 ----------------------------------------------------------------------------------------------------- 10 Ca 1 -4.963590971511890e-01 -4.963590971484899e-01 2.69912e-12 2.84946e-11 2 -1.902487629350071e+00 -1.902487629351022e+00 9.51017e-13 7.02305e-12 3 1.661900802592346e+00 1.661900802602912e+00 1.05658e-11 2.63232e-11 ----------------------------------------------------------------------------------------------------- 11 Ca 1 -1.131919829162278e+00 -1.131919829162219e+00 5.92859e-14 8.94018e-12 2 4.480803607756269e-01 4.480803607782715e-01 2.64466e-12 4.05803e-12 3 -4.567822656597664e-01 -4.567822656588488e-01 9.17544e-13 2.11341e-11 ----------------------------------------------------------------------------------------------------- 12 Ca 1 1.802645169412821e+00 1.802645169412908e+00 8.63754e-14 1.52223e-11 2 -1.852763967461517e+00 -1.852763967459202e+00 2.31459e-12 3.74500e-12 3 -2.497206866223372e-01 -2.497206866216402e-01 6.97081e-13 6.24678e-12 ----------------------------------------------------------------------------------------------------- 13 Ca 1 1.789161569545490e-01 1.789161569558732e-01 1.32422e-12 8.15531e-12 2 3.507540813209030e-01 3.507540813229665e-01 2.06346e-12 6.89626e-12 3 9.856102220671004e-01 9.856102220725772e-01 5.47684e-12 4.62749e-11 ----------------------------------------------------------------------------------------------------- 14 Ca 1 -1.227894636563638e+00 -1.227894636564567e+00 9.28813e-13 1.66500e-11 2 -1.348437799133255e+00 -1.348437799130200e+00 3.05489e-12 1.17493e-11 3 1.173033128609299e+00 1.173033128613459e+00 4.15978e-12 4.85700e-12 ----------------------------------------------------------------------------------------------------- 15 Ca 1 -1.299210117361693e+00 -1.299210117359780e+00 1.91380e-12 1.54006e-11 2 4.437392448177935e-01 4.437392448185385e-01 7.45015e-13 8.91393e-12 3 -8.406575133852670e-02 -8.406575133938109e-02 8.54386e-13 1.24558e-11 ----------------------------------------------------------------------------------------------------- 16 Ca 1 4.041114398251920e-01 4.041114398245784e-01 6.13620e-13 1.07700e-11 2 -1.089904118970682e+00 -1.089904118972949e+00 2.26730e-12 4.17610e-11 3 -3.315871429246828e-01 -3.315871429244065e-01 2.76335e-13 5.76799e-10 * ----------------------------------------------------------------------------------------------------- 17 Ca 1 2.097918790319612e+00 2.097918790321001e+00 1.38867e-12 7.73648e-12 2 1.803425398643723e+00 1.803425398647909e+00 4.18643e-12 7.52864e-12 3 2.296624462789398e-01 2.296624462799494e-01 1.00966e-12 2.34238e-12 ----------------------------------------------------------------------------------------------------- 18 Ca 1 -7.744243158011705e-01 -7.744243158056424e-01 4.47187e-12 4.82936e-12 2 -8.818508575671831e-01 -8.818508575664028e-01 7.80265e-13 3.99858e-12 3 7.374459461000656e-01 7.374459460966688e-01 3.39684e-12 2.26903e-11 ----------------------------------------------------------------------------------------------------- 19 Ca 1 -2.283724783824736e-01 -2.283724783839029e-01 1.42930e-12 6.42256e-12 2 2.185720258860974e+00 2.185720258862434e+00 1.46061e-12 1.17955e-11 3 -1.676945290211016e+00 -1.676945290210688e+00 3.28182e-13 5.94502e-12 ----------------------------------------------------------------------------------------------------- 20 Ca 1 1.858999086544186e+00 1.858999086544418e+00 2.32259e-13 1.91360e-11 2 -5.586931139001308e-01 -5.586931138982763e-01 1.85452e-12 5.71099e-12 3 -1.865059419933257e+00 -1.865059419932629e+00 6.27942e-13 1.36200e-11 ----------------------------------------------------------------------------------------------------- 21 Ca 1 4.240931016308845e-01 4.240931016316415e-01 7.57006e-13 4.47076e-12 2 2.416477230042539e+00 2.416477230042447e+00 9.19265e-14 5.69500e-12 3 1.372777556361411e-01 1.372777556370139e-01 8.72857e-13 8.67620e-12 ----------------------------------------------------------------------------------------------------- 22 Ca 1 -2.173890426873941e+00 -2.173890426872545e+00 1.39533e-12 2.27733e-11 2 -8.010748331798401e-01 -8.010748331786480e-01 1.19205e-12 5.38514e-12 3 1.273077278110137e-01 1.273077278097593e-01 1.25439e-12 1.93738e-11 ----------------------------------------------------------------------------------------------------- 23 Ca 1 -1.465229508155754e+00 -1.465229508156876e+00 1.12155e-12 7.52265e-12 2 1.187015752263022e+00 1.187015752260179e+00 2.84306e-12 1.18479e-11 3 -1.653908802350150e+00 -1.653908802347896e+00 2.25464e-12 7.05502e-12 ----------------------------------------------------------------------------------------------------- 24 Ca 1 7.211760448644801e-02 7.211760448410427e-02 2.34374e-12 1.57672e-11 2 -4.530959769072120e-01 -4.530959769080666e-01 8.54594e-13 6.80939e-12 3 -2.131948832730008e+00 -2.131948832725913e+00 4.09539e-12 6.25624e-11 * ----------------------------------------------------------------------------------------------------- 25 Ca 1 2.056295703627610e+00 2.056295703625834e+00 1.77591e-12 2.07345e-12 2 4.189650383633038e-01 4.189650383658938e-01 2.59004e-12 6.11378e-12 3 3.849300996103553e-01 3.849300996078849e-01 2.47041e-12 5.07250e-12 ----------------------------------------------------------------------------------------------------- 26 Ca 1 -5.281027554760542e-01 -5.281027554767600e-01 7.05769e-13 1.70560e-11 2 -2.107909254129462e+00 -2.107909254127883e+00 1.57829e-12 1.61315e-11 3 8.522342756233863e-01 8.522342756233393e-01 4.69624e-14 2.37851e-11 ----------------------------------------------------------------------------------------------------- 27 Ca 1 -3.706031053644180e-02 -3.706031053723496e-02 7.93157e-13 8.56146e-12 2 4.048629084525497e-01 4.048629084529669e-01 4.17166e-13 1.97828e-11 3 -2.187514613263887e+00 -2.187514613261632e+00 2.25420e-12 4.85345e-12 ----------------------------------------------------------------------------------------------------- 28 Ca 1 1.383242741713512e+00 1.383242741710259e+00 3.25295e-12 8.22897e-12 2 -1.352695429650089e+00 -1.352695429649836e+00 2.52909e-13 1.35254e-11 3 -1.515808637010768e+00 -1.515808637009153e+00 1.61471e-12 1.11264e-11 ----------------------------------------------------------------------------------------------------- 29 Ca 1 5.073068006495195e-01 5.073068006459682e-01 3.55127e-12 2.10674e-11 2 5.944862212299704e-01 5.944862212257757e-01 4.19476e-12 2.02907e-11 3 9.800984729071444e-01 9.800984729087243e-01 1.57996e-12 9.99245e-12 ----------------------------------------------------------------------------------------------------- 30 Ca 1 -1.541794160287724e+00 -1.541794160287201e+00 5.22249e-13 2.80598e-12 2 -1.796032427619151e+00 -1.796032427618997e+00 1.53877e-13 7.15605e-12 3 1.068063017402554e-01 1.068063017413285e-01 1.07311e-12 3.27051e-12 ----------------------------------------------------------------------------------------------------- 31 Ca 1 -1.687951740368955e+00 -1.687951740366701e+00 2.25353e-12 1.77585e-11 2 2.570454650772342e-01 2.570454650772607e-01 2.65343e-14 3.02787e-11 3 -1.617239938600280e+00 -1.617239938600468e+00 1.88516e-13 1.58695e-11 ----------------------------------------------------------------------------------------------------- 32 Ca 1 -1.587654527064597e-01 -1.587654527069480e-01 4.88304e-13 1.07772e-11 2 -1.735571789775126e+00 -1.735571789775623e+00 4.96936e-13 1.38174e-11 3 -1.752786479068116e+00 -1.752786479067394e+00 7.21201e-13 1.60116e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 3.24988e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = H | a0 = 2.428365707397461 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -8.678356992236526e-01 -8.678356992218909e-01 1.76170e-12 1.10031e-11 2 3.126727749521157e+00 3.126727749523777e+00 2.61968e-12 4.73355e-12 3 2.916396346012455e+00 2.916396346019315e+00 6.86029e-12 8.98970e-12 ----------------------------------------------------------------------------------------------------- 2 H 1 -2.613966931755543e+00 -2.613966931754149e+00 1.39355e-12 5.33307e-12 2 2.009062815361661e+00 2.009062815364854e+00 3.19300e-12 1.13921e-10 3 -1.431088548461668e-01 -1.431088548512828e-01 5.11596e-12 8.60900e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 1.779803257774301e+00 1.779803257758912e+00 1.53890e-11 9.71785e-11 2 4.113721257396244e+00 4.113721257391402e+00 4.84146e-12 5.01519e-11 3 4.193660521895772e+00 4.193660521901191e+00 5.41878e-12 1.35469e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 5.870172844414692e-01 5.870172844489998e-01 7.53064e-12 4.35658e-11 2 -6.696773770371486e+00 -6.696773770355829e+00 1.56568e-11 1.84350e-11 3 -3.628723092884954e+00 -3.628723092887242e+00 2.28839e-12 9.82201e-11 ----------------------------------------------------------------------------------------------------- 5 H 1 1.658138375771378e+00 1.658138375772501e+00 1.12310e-12 1.24160e-10 2 8.130189420539001e-01 8.130189420537319e-01 1.68199e-13 1.95175e-11 3 -2.259063948576342e+00 -2.259063948580911e+00 4.56835e-12 9.67364e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 8.675483917797608e-01 8.675483917823690e-01 2.60814e-12 7.87154e-11 2 -1.489514159603564e-01 -1.489514159672553e-01 6.89895e-12 4.28518e-11 3 -3.364126649086691e-01 -3.364126649040496e-01 4.61947e-12 7.63345e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 1.173368214941839e+00 1.173368214991579e+00 4.97404e-11 7.92204e-11 2 4.525179737070134e-01 4.525179737059333e-01 1.08008e-12 1.26669e-11 3 4.892995129472964e-01 4.892995129459755e-01 1.32089e-12 7.67031e-12 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.717722745125420e+00 -1.717722745124142e+00 1.27809e-12 5.77251e-10 2 -4.922433074988404e+00 -4.922433074951964e+00 3.64402e-11 5.95294e-05 * 3 -8.899594991420859e-01 -8.899594993024802e-01 1.60394e-10 4.22639e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 -5.123797162939036e-01 -5.123797162926510e-01 1.25255e-12 3.62901e-11 2 1.403320041429637e+00 1.403320041429297e+00 3.39284e-13 4.84890e-11 3 -1.987841041116371e+00 -1.987841041117247e+00 8.75744e-13 4.25371e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.123997825449235e+00 -1.123997825448565e+00 6.70797e-13 9.00169e-12 2 2.501814756215671e-01 2.501814756208082e-01 7.58948e-13 1.87372e-09 * 3 4.982975334807662e-01 4.982975334668255e-01 1.39406e-11 4.26695e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -1.509215496851042e+00 -1.509215496836843e+00 1.41986e-11 3.85276e-11 2 8.891381033752864e-01 8.891381033855567e-01 1.02702e-11 6.64427e-05 * 3 2.256455201459533e-01 2.256455201841698e-01 3.82165e-11 1.26778e-04 * ----------------------------------------------------------------------------------------------------- 12 H 1 1.478722992202525e+00 1.478722992201955e+00 5.69766e-13 1.94402e-11 2 -6.535799318406188e-01 -6.535799318360758e-01 4.54303e-12 3.86333e-11 3 -7.924608296859211e-01 -7.924608296794805e-01 6.44063e-12 2.62198e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 -1.320919404894368e-02 -1.320919707740128e-02 3.02846e-09 4.57460e-08 * 2 2.192595424530487e+00 2.192595421209993e+00 3.32049e-09 1.61140e-08 * 3 1.715973249342953e+00 1.715973249823974e+00 4.81021e-10 9.32642e-09 * ----------------------------------------------------------------------------------------------------- 14 H 1 1.582026873189037e-01 1.582026842871161e-01 3.03179e-09 1.69991e-08 * 2 -1.504362695489825e+00 -1.504362703642015e+00 8.15219e-09 2.02317e-08 * 3 1.131232351735225e+00 1.131232351783570e+00 4.83453e-11 1.49546e-08 * ----------------------------------------------------------------------------------------------------- 15 H 1 2.101417536835545e+00 2.101417536828265e+00 7.27951e-12 2.48073e-11 2 -2.699106123216792e-01 -2.699106123519300e-01 3.02507e-11 9.22262e-07 * 3 -2.846290303176617e+00 -2.846290303177650e+00 1.03295e-12 7.81828e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 -5.336951207648823e-01 -5.336951207680390e-01 3.15670e-12 9.07796e-12 2 2.042250372883954e-02 2.042250373482574e-02 5.98620e-12 6.32753e-11 3 -2.725353405293343e+00 -2.725353405298927e+00 5.58442e-12 8.98259e-12 ----------------------------------------------------------------------------------------------------- 17 H 1 -8.619066870371830e-01 -8.619066870364425e-01 7.40519e-13 1.73779e-11 2 4.803617038977510e+00 4.803617038974393e+00 3.11751e-12 2.22977e-10 3 5.464288648629083e+00 5.464288648644340e+00 1.52571e-11 3.73177e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 9.911217357349961e-01 9.911217357804368e-01 4.54408e-11 1.30151e-10 2 4.487896519530176e-01 4.487896519527868e-01 2.30760e-13 1.18424e-10 3 4.089890580551675e-01 4.089890581173087e-01 6.21412e-11 3.52856e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 1.503575052079901e-01 1.503575052047996e-01 3.19050e-12 2.44579e-11 2 -2.923243293692544e-01 -2.923243293582277e-01 1.10267e-11 6.51723e-12 3 2.790244888484213e-01 2.790244888477054e-01 7.15927e-13 1.07145e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 -9.029845283560809e-01 -9.029845283870576e-01 3.09767e-11 7.00626e-10 * 2 -7.090543197891006e+00 -7.090543197895893e+00 4.88676e-12 1.29349e-10 3 -4.845226978083726e+00 -4.845226978092564e+00 8.83738e-12 1.00888e-09 * ----------------------------------------------------------------------------------------------------- 21 H 1 -1.311711041739378e+00 -1.311711041750391e+00 1.10134e-11 2.84008e-11 2 -2.382381184525062e+00 -2.382381184524506e+00 5.56444e-13 1.78925e-10 3 5.144531132588801e-02 5.144531133635356e-02 1.04656e-11 1.93371e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 1.646831564536306e+00 1.646831564534725e+00 1.58140e-12 5.45731e-10 2 -1.523146473619098e+00 -1.523146473605503e+00 1.35947e-11 5.42371e-11 3 -3.492999945498015e-01 -3.492999945619035e-01 1.21020e-11 1.94958e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 1.192128686859857e-01 1.192128686887485e-01 2.76280e-12 1.02530e-11 2 2.339024232019798e-01 2.339024232081408e-01 6.16104e-12 3.85535e-11 3 -3.044157465547938e-01 -3.044157465570319e-01 2.23804e-12 2.82027e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 -9.659355654742185e-01 -9.659355654740884e-01 1.30118e-13 3.48788e-12 2 1.395283836268284e-02 1.395283836082387e-02 1.85898e-12 4.45685e-10 3 1.784806107599020e+00 1.784806107598797e+00 2.22933e-13 5.22020e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 -6.492929480998776e-01 -6.492929481002162e-01 3.38618e-13 3.42317e-11 2 9.574697669234834e-01 9.574697669331323e-01 9.64895e-12 8.53749e-11 3 -1.051590021394245e+00 -1.051590021387987e+00 6.25788e-12 4.43408e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 -4.030134249959774e+00 -4.030134249956065e+00 3.70903e-12 1.82387e-10 2 3.029841180310967e-01 3.029841180419030e-01 1.08063e-11 1.15506e-04 * 3 2.676542110370554e+00 2.676542110362825e+00 7.72848e-12 4.01750e-11 ----------------------------------------------------------------------------------------------------- 27 H 1 1.332344496698245e+00 1.332344496700576e+00 2.33125e-12 8.93974e-11 2 7.976858680836542e-02 7.976858681246091e-02 4.09549e-12 1.51449e-10 3 9.940505783583968e-01 9.940505783615471e-01 3.15026e-12 9.19169e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 3.204586783945231e+00 3.204586783948637e+00 3.40616e-12 4.67453e-11 2 6.825242754155433e-01 6.825242754106335e-01 4.90974e-12 1.88653e-10 3 -2.319780215927954e+00 -2.319780215930077e+00 2.12275e-12 6.41664e-12 ----------------------------------------------------------------------------------------------------- 29 H 1 4.642754864306340e-01 4.642754864319822e-01 1.34820e-12 1.60271e-10 2 2.868100626178795e+00 2.868100626187146e+00 8.35065e-12 1.19174e-10 3 -1.680612959239958e+00 -1.680612959246599e+00 6.64091e-12 4.27387e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -2.902312644956543e+00 -2.902312644965870e+00 9.32676e-12 7.37512e-11 2 1.531133960263831e+00 1.531133960262934e+00 8.96394e-13 8.21043e-11 3 2.513436381845408e+00 2.513436381844084e+00 1.32383e-12 1.56642e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -5.764261554712684e-01 -5.764261554693098e-01 1.95866e-12 5.00022e-12 2 1.661430592572367e-01 1.661430592578637e-01 6.26915e-13 7.15444e-12 3 2.479205509584952e+00 2.479205509590021e+00 5.06839e-12 2.43654e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 3.379777368301838e+00 3.379777368305375e+00 3.53761e-12 3.53459e-11 2 -1.874685945722539e+00 -1.874685945723780e+00 1.24056e-12 6.03206e-12 3 -1.662153674796363e+00 -1.662153674795351e+00 1.01208e-12 7.23028e-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 = 16, direction = 2: |F_model - F_numer| error = ----------------------- = 2.93118e-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 = O | a0 = 6.481930732727051 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.835198209256762e-01 -1.835198209252203e-01 4.55941e-13 2.60206e-12 2 -1.139741313882164e-01 -1.139741313886687e-01 4.52291e-13 5.66394e-12 3 -1.491640790479397e-01 -1.491640790466642e-01 1.27551e-12 8.16111e-12 ----------------------------------------------------------------------------------------------------- 2 O 1 -2.083683096901713e-01 -2.083683096901270e-01 4.42424e-14 1.44146e-12 2 2.987804083367132e-01 2.987804083364423e-01 2.70894e-13 7.47669e-12 3 -3.936736292733295e-01 -3.936736292732387e-01 9.07607e-14 1.88016e-12 ----------------------------------------------------------------------------------------------------- 3 O 1 -1.035204841075535e-01 -1.035204841080629e-01 5.09370e-13 8.27119e-12 2 -4.039361267859347e-01 -4.039361267861669e-01 2.32203e-13 2.49062e-12 3 2.864548870633776e-01 2.864548870630294e-01 3.48221e-13 4.58839e-12 ----------------------------------------------------------------------------------------------------- 4 O 1 -1.426464187538869e-01 -1.426464187523528e-01 1.53413e-12 2.49475e-12 2 7.029010821408603e-02 7.029010821316667e-02 9.19362e-13 2.37682e-12 3 -8.361422931864107e-02 -8.361422931889026e-02 2.49190e-13 2.05175e-12 ----------------------------------------------------------------------------------------------------- 5 O 1 1.384646857142710e-01 1.384646857137741e-01 4.96825e-13 8.97665e-12 2 -2.989282160472462e-01 -2.989282160471292e-01 1.17018e-13 7.58560e-12 3 -2.654943652002391e-01 -2.654943651985707e-01 1.66833e-12 1.12182e-11 ----------------------------------------------------------------------------------------------------- 6 O 1 1.882562318247443e-01 1.882562318238585e-01 8.85819e-13 1.30653e-11 2 -4.680095763528287e-02 -4.680095763522727e-02 5.55944e-14 1.13427e-11 3 -1.460431558335874e-01 -1.460431558343661e-01 7.78738e-13 1.90756e-12 ----------------------------------------------------------------------------------------------------- 7 O 1 2.088771447688251e-01 2.088771447691221e-01 2.96985e-13 1.64268e-11 2 -1.495640163083622e-01 -1.495640163090866e-01 7.24393e-13 4.61217e-12 3 5.327972003644656e-02 5.327972003719714e-02 7.50573e-13 4.21443e-12 ----------------------------------------------------------------------------------------------------- 8 O 1 1.806610323056923e-01 1.806610323046070e-01 1.08530e-12 8.95076e-12 2 1.130869785491616e-01 1.130869785486936e-01 4.67959e-13 1.13382e-11 3 6.506933957523282e-02 6.506933957499533e-02 2.37491e-13 1.35611e-11 ----------------------------------------------------------------------------------------------------- 9 O 1 -1.604908270064151e-01 -1.604908270050676e-01 1.34751e-12 1.73573e-11 2 -1.207943321689942e-01 -1.207943321694469e-01 4.52749e-13 6.13426e-12 3 -1.767902741746488e-01 -1.767902741743079e-01 3.40922e-13 9.02267e-12 ----------------------------------------------------------------------------------------------------- 10 O 1 1.479408055569306e-01 1.479408055553728e-01 1.55781e-12 2.03626e-12 2 2.159035535017245e-01 2.159035535020793e-01 3.54800e-13 4.53601e-12 3 -2.531492864441957e-01 -2.531492864445764e-01 3.80695e-13 3.41227e-12 ----------------------------------------------------------------------------------------------------- 11 O 1 -1.464731763586982e-01 -1.464731763571175e-01 1.58068e-12 5.72259e-12 2 -1.215494025805465e-01 -1.215494025802003e-01 3.46223e-13 1.06798e-12 3 1.139571776696736e-01 1.139571776688286e-01 8.45005e-13 5.96266e-12 ----------------------------------------------------------------------------------------------------- 12 O 1 -3.075863123501507e-01 -3.075863123499099e-01 2.40807e-13 3.06960e-12 2 1.537175296952877e-01 1.537175296952122e-01 7.54397e-14 7.90226e-12 3 8.426556169426162e-02 8.426556169415010e-02 1.11522e-13 1.07525e-11 ----------------------------------------------------------------------------------------------------- 13 O 1 -3.405262835739224e-03 -3.405262835310223e-03 4.29002e-13 9.83151e-12 2 1.241012314304005e-01 1.241012314322304e-01 1.82991e-12 8.41176e-12 3 -2.506786871595348e-01 -2.506786871580738e-01 1.46100e-12 1.26255e-12 ----------------------------------------------------------------------------------------------------- 14 O 1 1.122591395214249e-01 1.122591395224104e-01 9.85545e-13 9.61382e-12 2 1.210816060282124e-01 1.210816060284541e-01 2.41682e-13 1.06037e-11 3 -1.515262959737232e-01 -1.515262959749055e-01 1.18228e-12 1.46638e-12 ----------------------------------------------------------------------------------------------------- 15 O 1 2.519596294365006e-01 2.519596294366964e-01 1.95788e-13 7.05774e-12 2 -7.411236516931710e-02 -7.411236516945212e-02 1.35017e-13 1.67130e-12 3 -1.052582872915233e-01 -1.052582872904416e-01 1.08179e-12 8.72252e-12 ----------------------------------------------------------------------------------------------------- 16 O 1 -2.041523682776958e-01 -2.041523682777111e-01 1.53488e-14 5.89756e-12 2 2.746797012850268e-01 2.746797012881840e-01 3.15720e-12 3.64248e-12 3 -2.145693678638039e-01 -2.145693678635231e-01 2.80803e-13 1.13493e-11 ----------------------------------------------------------------------------------------------------- 17 O 1 -1.153343854555817e-01 -1.153343854550705e-01 5.11230e-13 9.26678e-12 2 -2.696930553046850e-01 -2.696930553055181e-01 8.33111e-13 7.15589e-12 3 -3.217669563479495e-02 -3.217669563478706e-02 7.88952e-15 1.01923e-11 ----------------------------------------------------------------------------------------------------- 18 O 1 -2.542662898418653e-01 -2.542662898419865e-01 1.21181e-13 3.73235e-12 2 -5.818625362804760e-03 -5.818625361176488e-03 1.62827e-12 5.43250e-12 3 -2.778540946629894e-01 -2.778540946629987e-01 9.27036e-15 6.34942e-12 ----------------------------------------------------------------------------------------------------- 19 O 1 -4.895524844423720e-02 -4.895524844309143e-02 1.14576e-12 2.03848e-10 * 2 -2.982015478258078e-01 -2.982015478260580e-01 2.50244e-13 1.28425e-11 3 2.008661868693033e-01 2.008661868683772e-01 9.26065e-13 5.06742e-12 ----------------------------------------------------------------------------------------------------- 20 O 1 -2.340988759514000e-01 -2.340988759514496e-01 4.96270e-14 3.38093e-12 2 5.413490213215980e-02 5.413490213158127e-02 5.78523e-13 1.23251e-11 3 2.910937516330449e-01 2.910937516327184e-01 3.26406e-13 6.32783e-12 ----------------------------------------------------------------------------------------------------- 21 O 1 2.639944461736500e-02 2.639944461816268e-02 7.97681e-13 1.10207e-11 2 -3.102719425263942e-01 -3.102719425264068e-01 1.26010e-14 1.79344e-11 3 -1.174837272858072e-01 -1.174837272843191e-01 1.48820e-12 1.07405e-11 ----------------------------------------------------------------------------------------------------- 22 O 1 2.124408757155401e-01 2.124408757158370e-01 2.96874e-13 3.57223e-12 2 -1.396775300804464e-01 -1.396775300799058e-01 5.40595e-13 7.06959e-12 3 5.255744067714133e-02 5.255744067786964e-02 7.28306e-13 9.84370e-12 ----------------------------------------------------------------------------------------------------- 23 O 1 1.365775308185322e-01 1.365775308182423e-01 2.89962e-13 6.22066e-12 2 -7.851294922444202e-02 -7.851294922567725e-02 1.23523e-12 2.42426e-12 3 1.164081984169385e-01 1.164081984176916e-01 7.53092e-13 3.17588e-12 ----------------------------------------------------------------------------------------------------- 24 O 1 2.446866807589998e-01 2.446866807584701e-01 5.29687e-13 1.27241e-11 2 1.605409941154775e-01 1.605409941154695e-01 7.99361e-15 2.90526e-12 3 4.201159991945296e-01 4.201159991947701e-01 2.40530e-13 1.02323e-11 ----------------------------------------------------------------------------------------------------- 25 O 1 -2.300867343675557e-01 -2.300867343684438e-01 8.88067e-13 1.10340e-11 2 -1.217849273895586e-02 -1.217849273941153e-02 4.55667e-13 1.11194e-11 3 -2.213149057813007e-01 -2.213149057815104e-01 2.09721e-13 1.06087e-11 ----------------------------------------------------------------------------------------------------- 26 O 1 1.075412991856087e-01 1.075412991856171e-01 8.42382e-15 4.44221e-12 2 2.013377723893863e-01 2.013377723889288e-01 4.57467e-13 1.68662e-11 3 5.665498025970802e-02 5.665498025952038e-02 1.87642e-13 2.84332e-12 ----------------------------------------------------------------------------------------------------- 27 O 1 1.554862885054622e-01 1.554862885042697e-01 1.19244e-12 2.07456e-12 2 -1.567088763797489e-02 -1.567088764063286e-02 2.65797e-12 4.29845e-12 3 2.962524860495186e-01 2.962524860502237e-01 7.05047e-13 9.10456e-10 * ----------------------------------------------------------------------------------------------------- 28 O 1 -1.846171084551682e-01 -1.846171084561833e-01 1.01516e-12 2.45096e-12 2 2.345559756021243e-01 2.345559756029885e-01 8.64225e-13 5.69234e-12 3 1.857623922699795e-01 1.857623922702122e-01 2.32675e-13 1.32533e-12 ----------------------------------------------------------------------------------------------------- 29 O 1 8.909367858653162e-03 8.909367857427462e-03 1.22570e-12 6.06635e-12 2 1.052243332237708e-01 1.052243332236590e-01 1.11772e-13 2.17056e-12 3 1.276207119564005e-01 1.276207119571444e-01 7.43877e-13 2.05527e-12 ----------------------------------------------------------------------------------------------------- 30 O 1 3.177824461125591e-01 3.177824461124323e-01 1.26787e-13 3.60406e-12 2 1.878751369891342e-01 1.878751369890753e-01 5.89528e-14 4.97760e-12 3 2.432804976865606e-01 2.432804976883711e-01 1.81052e-12 7.48235e-13 ----------------------------------------------------------------------------------------------------- 31 O 1 1.195291165045071e-01 1.195291165023998e-01 2.10724e-12 2.02111e-12 2 2.210065443322776e-02 2.210065443219422e-02 1.03354e-12 1.01531e-11 3 1.356860906345441e-01 1.356860906339276e-01 6.16590e-13 4.28713e-13 ----------------------------------------------------------------------------------------------------- 32 O 1 -3.025009638382109e-02 -3.025009638531181e-02 1.49073e-12 1.02204e-10 * 2 1.222736928595171e-01 1.222736928601659e-01 6.48731e-13 1.29786e-12 3 1.094656592593981e-01 1.094656592589885e-01 4.09617e-13 7.14968e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 18, direction = 2: |F_model - F_numer| error = ----------------------- = 2.79838e-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 = Si | a0 = 4.077760696411133 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 2.065519645993387e+00 2.065519645989962e+00 3.42526e-12 1.58713e-10 2 1.436705827762980e+00 1.436705827743465e+00 1.95151e-11 5.39023e-10 3 1.979549161426791e+00 1.979549161417854e+00 8.93707e-12 4.52809e-11 ----------------------------------------------------------------------------------------------------- 2 Si 1 -1.274179766201246e+00 -1.274179766193196e+00 8.04956e-12 6.89265e-10 2 -4.657123868541490e+00 -4.657123868509998e+00 3.14921e-11 4.29269e-10 3 -2.707077843520679e+00 -2.707077843534028e+00 1.33493e-11 1.11081e-09 ----------------------------------------------------------------------------------------------------- 3 Si 1 -9.252480293352721e-01 -9.252480292982929e-01 3.69792e-11 4.46835e-10 2 1.843503226478288e+00 1.843503226437877e+00 4.04112e-11 6.05201e-10 3 4.272697218006996e-01 4.272697218307137e-01 3.00141e-11 4.39906e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -1.036252877906232e+00 -1.036252877880356e+00 2.58757e-11 1.25496e-09 2 -3.756165804297604e+00 -3.756165804283847e+00 1.37566e-11 1.64997e-10 3 8.991852508625405e-01 8.991852509059738e-01 4.34333e-11 4.12699e-10 ----------------------------------------------------------------------------------------------------- 5 Si 1 2.459971441976899e-01 2.459971441793135e-01 1.83764e-11 2.04639e-10 2 1.786120526573993e+00 1.786120526468392e+00 1.05600e-10 6.82900e-10 3 9.880366367803596e-01 9.880366368187602e-01 3.84006e-11 3.04481e-10 ----------------------------------------------------------------------------------------------------- 6 Si 1 -8.845695630528903e-01 -8.845695630431154e-01 9.77485e-12 4.16273e-10 2 -3.239266658980324e-01 -3.239266659118691e-01 1.38367e-11 9.89174e-11 3 1.324008779410365e+00 1.324008779445579e+00 3.52138e-11 7.22024e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 -1.587087741964501e+00 -1.587087741921431e+00 4.30704e-11 6.79422e-10 2 1.732040062866405e+00 1.732040062839032e+00 2.73728e-11 6.84105e-09 * 3 2.995035163944069e-01 2.995035164019404e-01 7.53353e-12 2.26260e-10 ----------------------------------------------------------------------------------------------------- 8 Si 1 2.721742420542536e+00 2.721742420517109e+00 2.54272e-11 1.04703e-09 2 -3.021464656269865e+00 -3.021464656391839e+00 1.21974e-10 8.59569e-09 * 3 2.580915050644355e+00 2.580915050669401e+00 2.50462e-11 4.54145e-08 * ----------------------------------------------------------------------------------------------------- 9 Si 1 -7.298757575750108e-01 -7.298757575660504e-01 8.96039e-12 4.29715e-10 2 1.689497793173966e+00 1.689497793172172e+00 1.79412e-12 1.16870e-10 3 -5.647845462937735e-01 -5.647845462922392e-01 1.53433e-12 6.93023e-10 ----------------------------------------------------------------------------------------------------- 10 Si 1 -9.814392645341896e-01 -9.814392645265082e-01 7.68141e-12 8.93214e-11 2 -7.325619868481309e-01 -7.325619866981170e-01 1.50014e-10 4.36281e-10 3 8.785467280429220e-01 8.785467280669883e-01 2.40663e-11 2.71631e-10 ----------------------------------------------------------------------------------------------------- 11 Si 1 -4.146616570608242e+00 -4.146616570617421e+00 9.17844e-12 4.02956e-09 * 2 3.546581032742142e+00 3.546581032743205e+00 1.06315e-12 1.49285e-09 3 1.723831750781663e+00 1.723831750588018e+00 1.93645e-10 1.75019e-09 ----------------------------------------------------------------------------------------------------- 12 Si 1 4.775595770807763e+00 4.775595770805820e+00 1.94333e-12 1.84244e-09 2 -3.772635605899001e+00 -3.772635605830487e+00 6.85136e-11 2.99863e-10 3 -1.482773695779580e+00 -1.482773695790292e+00 1.07117e-11 1.42812e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 2.851386838662461e+00 2.851386838611810e+00 5.06515e-11 3.73338e-10 2 1.727580520753260e+00 1.727580520812409e+00 5.91489e-11 1.57417e-09 3 -1.539610941567903e+00 -1.539610941656919e+00 8.90159e-11 4.90324e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -1.796748690099272e+00 -1.796748690076979e+00 2.22935e-11 7.76630e-11 2 -1.787816372620950e+00 -1.787816372610824e+00 1.01261e-11 9.28408e-11 3 2.129247221614409e+00 2.129247221625079e+00 1.06701e-11 1.37645e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 -5.518232354618581e-01 -5.518232353731496e-01 8.87085e-11 9.05049e-10 2 1.400319239350698e+00 1.400319239373524e+00 2.28260e-11 1.34134e-10 3 -1.538123395396463e+00 -1.538123395310004e+00 8.64591e-11 3.69913e-10 ----------------------------------------------------------------------------------------------------- 16 Si 1 3.407176256182306e+00 3.407176256236619e+00 5.43130e-11 5.98257e-10 2 2.640561157320538e+00 2.640561157401480e+00 8.09415e-11 3.18698e-10 3 -1.863483700457187e+00 -1.863483700511988e+00 5.48006e-11 1.42504e-09 ----------------------------------------------------------------------------------------------------- 17 Si 1 2.039134511834277e+00 2.039134511879213e+00 4.49361e-11 3.17486e-10 2 1.383366429461799e+00 1.383366429553412e+00 9.16125e-11 3.17433e-10 3 -6.677617155958987e-01 -6.677617155764328e-01 1.94659e-11 2.57621e-10 ----------------------------------------------------------------------------------------------------- 18 Si 1 -1.012412866868648e+00 -1.012412866798663e+00 6.99842e-11 3.74110e-10 2 1.143936533116124e+00 1.143936532972837e+00 1.43287e-10 1.73617e-08 * 3 -1.052575075520095e+00 -1.052575075475457e+00 4.46383e-11 1.64525e-09 ----------------------------------------------------------------------------------------------------- 19 Si 1 4.818957858309351e-01 4.818957858058856e-01 2.50495e-11 8.10640e-10 2 2.004191641805341e+00 2.004191641830776e+00 2.54352e-11 8.96692e-11 3 -1.776913712578816e+00 -1.776913712588172e+00 9.35563e-12 6.43800e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 1.384226233547732e+00 1.384226233544988e+00 2.74425e-12 4.12754e-10 2 -7.268130788103812e-01 -7.268130788258167e-01 1.54355e-11 7.59666e-10 3 -1.620073295894919e+00 -1.620073295874989e+00 1.99303e-11 7.72111e-10 ----------------------------------------------------------------------------------------------------- 21 Si 1 1.718290065139450e+00 1.718290065156237e+00 1.67870e-11 2.10118e-10 2 1.724994339593062e+00 1.724994339564726e+00 2.83358e-11 5.17500e-10 3 2.303063749880018e+00 2.303063749848271e+00 3.17470e-11 9.78454e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 -1.896842521381947e+00 -1.896842521388828e+00 6.88116e-12 1.11540e-09 2 -2.126435044837028e+00 -2.126435044830681e+00 6.34692e-12 4.51369e-10 3 5.435733206075439e-01 5.435733207247293e-01 1.17185e-10 8.23289e-10 ----------------------------------------------------------------------------------------------------- 23 Si 1 -3.153548688520153e+00 -3.153548688485809e+00 3.43436e-11 2.88061e-10 2 3.016868774444271e+00 3.016868774452876e+00 8.60512e-12 9.12066e-11 3 -2.403670519334709e+00 -2.403670519322624e+00 1.20859e-11 1.26137e-10 ----------------------------------------------------------------------------------------------------- 24 Si 1 1.303832818501275e+00 1.303832818536108e+00 3.48328e-11 9.94779e-10 2 -2.482284748562515e+00 -2.482284748555720e+00 6.79545e-12 2.55056e-10 3 -2.852310215701980e+00 -2.852310215694511e+00 7.46869e-12 7.13772e-10 ----------------------------------------------------------------------------------------------------- 25 Si 1 -2.288612382206431e+00 -2.288612382198882e+00 7.54907e-12 4.33118e-10 2 -1.261722027415933e-01 -1.261722027366302e-01 4.96317e-12 8.96826e-09 * 3 1.788578296433425e+00 1.788578296428661e+00 4.76419e-12 9.91599e-10 ----------------------------------------------------------------------------------------------------- 26 Si 1 6.324581608135537e-01 6.324581607925019e-01 2.10517e-11 3.25020e-10 2 1.103549904825170e+00 1.103549904852759e+00 2.75888e-11 9.84017e-10 3 1.496224230273844e+00 1.496224230123133e+00 1.50711e-10 6.78004e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 -1.453506074742787e-01 -1.453506075970757e-01 1.22797e-10 7.22398e-10 2 2.750986239995777e-01 2.750986239829158e-01 1.66619e-11 1.92698e-10 3 4.753841980220751e-02 4.753841981652472e-02 1.43172e-11 3.14873e-10 ----------------------------------------------------------------------------------------------------- 28 Si 1 8.446977312635977e-01 8.446977312513443e-01 1.22534e-11 7.58559e-11 2 -7.432699402566404e-01 -7.432699402513513e-01 5.28910e-12 1.73267e-10 3 2.064467259530830e-02 2.064467257149451e-02 2.38138e-11 1.20271e-10 ----------------------------------------------------------------------------------------------------- 29 Si 1 -2.509654838036392e-01 -2.509654837694831e-01 3.41561e-11 8.39488e-10 2 -1.932549845201895e+00 -1.932549845293177e+00 9.12823e-11 1.14454e-09 3 2.498021022629354e+00 2.498021022681813e+00 5.24585e-11 2.11877e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 -8.534802955258165e-01 -8.534802955896950e-01 6.38785e-11 3.77043e-10 2 -9.717422801491655e-01 -9.717422801501305e-01 9.65006e-13 2.54485e-10 3 1.950696451139612e-01 1.950696450904713e-01 2.34900e-11 3.97464e-11 ----------------------------------------------------------------------------------------------------- 31 Si 1 -1.515084999340569e+00 -1.515084999262209e+00 7.83593e-11 1.48768e-10 2 -6.196776792599420e-01 -6.196776792476821e-01 1.22599e-11 1.16601e-10 3 -1.510134196023434e+00 -1.510134195914653e+00 1.08782e-10 5.71534e-10 ----------------------------------------------------------------------------------------------------- 32 Si 1 5.581859585432287e-01 5.581859585628094e-01 1.95807e-11 2.03193e-10 2 -6.742758540733779e-01 -6.742758540645759e-01 8.80196e-12 3.55724e-10 3 -5.435143214287345e-01 -5.435143213536346e-01 7.50998e-11 1.02742e-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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 1.15351e-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 = Ca H O Si | a0 = 3.620290222912036 | (Configuration in file "config-CaHOSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ca 1 3.382910897734931e+00 3.383275870083388e+00 3.64972e-04 8.80503e-08 2 2.173684171684670e+00 2.174986665076596e+00 1.30249e-03 2.62610e-06 3 8.112160719315694e-01 8.120756872844924e-01 8.59615e-04 1.94674e-06 ----------------------------------------------------------------------------------------------------- 2 O 1 -6.789969912015234e+00 -6.785543098523132e+00 4.42681e-03 8.53065e-08 2 8.163315801026849e-01 8.073208158820031e-01 9.01076e-03 1.89554e-06 3 -1.442813349062428e+00 -1.446048232932025e+00 3.23488e-03 3.82471e-06 ----------------------------------------------------------------------------------------------------- 3 H 1 5.800628723571776e-01 5.802293487726057e-01 1.66476e-04 4.73701e-07 2 -2.905922118953714e-01 -2.912077781455038e-01 6.15566e-04 5.99413e-07 3 -6.635625679995891e-01 -6.639771373703673e-01 4.14569e-04 3.21656e-06 ----------------------------------------------------------------------------------------------------- 4 Si 1 2.491851654453359e-01 2.492607918563631e-01 7.56264e-05 4.30497e-08 2 4.309085215290040e+00 4.309186825520937e+00 1.01610e-04 8.97378e-08 3 3.889314197181012e+00 3.889603395471674e+00 2.89198e-04 4.04726e-08 ----------------------------------------------------------------------------------------------------- 5 Ca 1 2.297624073188663e+00 2.292592707984170e+00 5.03137e-03 2.45266e-06 2 -2.101334084011263e+00 -2.090381977338656e+00 1.09521e-02 1.71462e-06 3 1.381850431075273e+00 1.387175961176043e+00 5.32553e-03 1.20510e-06 ----------------------------------------------------------------------------------------------------- 6 H 1 -2.224888052090841e-02 -2.246930984863521e-02 2.20429e-04 3.09269e-06 2 -2.432760394876565e-02 -2.474677627267399e-02 4.19172e-04 4.50013e-07 3 -5.821636651789011e-02 -5.862761991952224e-02 4.11253e-04 2.67637e-06 ----------------------------------------------------------------------------------------------------- 7 Si 1 -1.987174860098212e+00 -1.987259286712881e+00 8.44266e-05 2.95587e-06 2 1.293192856730555e+00 1.292954097482782e+00 2.38759e-04 4.19172e-06 3 3.342790379984492e+00 3.342324983223078e+00 4.65397e-04 3.78967e-06 ----------------------------------------------------------------------------------------------------- 8 O 1 -1.222437215217407e+00 -1.223703635116231e+00 1.26642e-03 1.58318e-07 2 5.018086434610011e+00 5.018111842517383e+00 2.54079e-05 3.34874e-06 3 4.282073559270904e+00 4.284088285647472e+00 2.01473e-03 1.44642e-06 ----------------------------------------------------------------------------------------------------- 9 H 1 -1.654765906433508e-01 -1.657966544306156e-01 3.20064e-04 1.88019e-06 2 3.754318231973749e-01 3.765174680903188e-01 1.08564e-03 1.62944e-08 3 -2.454486313923820e-01 -2.454410005250023e-01 7.63087e-06 2.34595e-06 ----------------------------------------------------------------------------------------------------- 10 Ca 1 3.659505302785814e+00 3.660665166047153e+00 1.15986e-03 3.56602e-07 2 -9.115825906596169e-02 -9.200275045864569e-02 8.44491e-04 8.40514e-06 3 -2.586324961916252e+00 -2.586422537239067e+00 9.75753e-05 6.30570e-07 ----------------------------------------------------------------------------------------------------- 11 Si 1 1.772674017280921e+00 1.772430147623963e+00 2.43870e-04 5.75052e-08 2 -3.747728407531937e+00 -3.747338407579845e+00 3.90000e-04 2.31220e-07 3 2.919173863548246e+00 2.919353934188778e+00 1.80071e-04 5.50017e-07 ----------------------------------------------------------------------------------------------------- 12 Ca 1 -4.506669697860524e+00 -4.503724480443511e+00 2.94522e-03 1.73315e-07 2 -2.290489363918219e+00 -2.293928004101998e+00 3.43864e-03 5.33343e-07 3 4.192910466423980e+00 4.198100469399828e+00 5.19000e-03 5.96350e-07 ----------------------------------------------------------------------------------------------------- 13 H 1 4.038318289655513e-01 4.039517102137615e-01 1.19881e-04 3.17642e-07 2 -7.206905219134335e-02 -7.240193339414094e-02 3.32881e-04 1.34679e-06 3 -2.241601826017889e-01 -2.238902178096895e-01 2.69965e-04 4.04172e-06 ----------------------------------------------------------------------------------------------------- 14 O 1 -3.262990748401361e-01 -3.268025078382509e-01 5.03433e-04 5.31303e-06 2 7.791772299476143e-03 7.509875836808903e-03 2.81896e-04 2.56806e-08 3 -1.785862325174366e-02 -1.765043478435443e-02 2.08188e-04 1.36105e-06 ----------------------------------------------------------------------------------------------------- 15 H 1 1.690602943262935e-01 1.690414805143897e-01 1.88138e-05 2.04883e-06 2 -5.065320384934283e-01 -5.065388638798095e-01 6.82539e-06 2.10377e-07 3 -8.740392464925261e-01 -8.740767474299668e-01 3.75009e-05 4.04317e-07 ----------------------------------------------------------------------------------------------------- 16 H 1 -5.456963741682962e-01 -5.456132910985692e-01 8.30831e-05 3.32799e-06 2 8.813711763451979e-01 8.812974435961708e-01 7.37327e-05 2.84516e-06 3 4.620738672015529e-01 4.621014681676905e-01 2.76010e-05 3.64721e-06 ----------------------------------------------------------------------------------------------------- 17 O 1 5.193875749916726e+00 5.196708542691463e+00 2.83279e-03 3.79466e-06 2 6.341845207953738e+00 6.342486155391701e+00 6.40947e-04 3.18268e-07 3 5.620552431760314e+00 5.620928262753276e+00 3.75831e-04 3.27551e-06 ----------------------------------------------------------------------------------------------------- 18 Ca 1 -3.095691237024922e+00 -3.098136583946716e+00 2.44535e-03 4.75464e-07 2 1.877421979011713e+00 1.881054136166764e+00 3.63216e-03 1.84364e-07 3 -2.322433833358470e+00 -2.325781126388787e+00 3.34729e-03 3.83676e-06 ----------------------------------------------------------------------------------------------------- 19 Ca 1 -2.851405904849631e+00 -2.851613161974446e+00 2.07257e-04 2.81163e-06 2 -9.842343570698815e-01 -9.850176966908399e-01 7.83340e-04 1.44586e-07 3 -1.191031357942168e+00 -1.192298088103461e+00 1.26673e-03 2.56305e-07 ----------------------------------------------------------------------------------------------------- 20 Si 1 7.239705289475903e-01 7.249684782317815e-01 9.97949e-04 1.66167e-07 2 -2.236245621214834e+00 -2.236435045674544e+00 1.89424e-04 3.71000e-08 3 -3.689424820065311e+00 -3.689331402679681e+00 9.34174e-05 1.87992e-07 ----------------------------------------------------------------------------------------------------- 21 Si 1 2.071130380335617e+00 2.067759849320855e+00 3.37053e-03 2.61687e-06 2 3.791371314569247e-01 3.793148283862428e-01 1.77697e-04 2.86293e-06 3 -2.675726935481735e+00 -2.673467199581314e+00 2.25974e-03 3.58486e-09 ----------------------------------------------------------------------------------------------------- 22 O 1 -3.373916042237002e+00 -3.374029105440240e+00 1.13063e-04 2.14476e-04 * 2 1.705659736266267e+00 1.706232243974557e+00 5.72508e-04 1.17780e-07 3 -1.619635222534620e+00 -1.619693442955276e+00 5.82204e-05 2.79815e-03 * ----------------------------------------------------------------------------------------------------- 23 H 1 -3.679181799736227e-03 -3.639937239968339e-03 3.92446e-05 3.79601e-06 2 -8.257223232984872e-03 -8.157659156612771e-03 9.95641e-05 8.47991e-06 3 1.048873571563505e-02 1.040720425880512e-02 8.15315e-05 4.82291e-07 ----------------------------------------------------------------------------------------------------- 24 H 1 7.619638371701880e-01 7.618425757484133e-01 1.21261e-04 2.14216e-08 2 -2.768142745107248e-01 -2.769263310999565e-01 1.12057e-04 4.74485e-08 3 2.548156339132619e-01 2.547094718926831e-01 1.06162e-04 2.75078e-08 ----------------------------------------------------------------------------------------------------- 25 O 1 1.402141874538546e+00 1.402916879527945e+00 7.75005e-04 8.44918e-04 * 2 -1.272921494245040e+00 -1.273220506270554e+00 2.99012e-04 3.70161e-06 3 -2.090515321408228e+00 -2.091245766134800e+00 7.30445e-04 2.22320e-07 ----------------------------------------------------------------------------------------------------- 26 O 1 8.221678522196060e-01 8.190604412812124e-01 3.10741e-03 8.99424e-04 * 2 -3.873543456104774e-01 -3.841985579208284e-01 3.15579e-03 1.62184e-06 3 5.354335256914620e-01 5.326747883373654e-01 2.75874e-03 3.81147e-07 ----------------------------------------------------------------------------------------------------- 27 Si 1 2.407237550691862e-01 2.418250374382454e-01 1.10128e-03 2.32681e-06 2 -1.671100897971673e+00 -1.671002386522893e+00 9.85114e-05 1.55169e-07 3 -1.544466838345246e+00 -1.545204393897912e+00 7.37556e-04 1.92476e-08 ----------------------------------------------------------------------------------------------------- 28 Ca 1 3.007351377609788e+00 3.010056155381189e+00 2.70478e-03 4.38769e-06 2 -2.797574813428633e+00 -2.801131420821483e+00 3.55661e-03 4.88671e-07 3 -4.878784327423864e+00 -4.880774487491760e+00 1.99016e-03 2.37567e-07 ----------------------------------------------------------------------------------------------------- 29 Si 1 1.467637778330348e+00 1.468806309832874e+00 1.16853e-03 2.53688e-06 2 -5.326350719510025e+00 -5.326378230959794e+00 2.75114e-05 3.71188e-06 3 -5.931753449978542e-01 -5.936209272803272e-01 4.45582e-04 7.40095e-08 ----------------------------------------------------------------------------------------------------- 30 Si 1 -5.669735561109578e-01 -5.672259421290070e-01 2.52386e-04 8.96481e-07 2 -2.006699955322423e-01 -2.003206260297092e-01 3.49370e-04 5.49631e-07 3 4.435382131753163e-01 4.437835804647623e-01 2.45367e-04 1.17011e-05 ----------------------------------------------------------------------------------------------------- 31 O 1 -4.161990707508135e+00 -4.162776366607082e+00 7.85659e-04 5.25439e-08 2 3.309110003048083e+00 3.310293247490582e+00 1.18324e-03 4.93108e-07 3 -2.987305943307131e-01 -2.986169611478630e-01 1.13633e-04 2.85648e-07 ----------------------------------------------------------------------------------------------------- 32 Ca 1 1.413811648672169e+00 1.412935998391698e+00 8.75650e-04 5.89624e-08 2 -4.202394324613933e+00 -4.205927091815092e+00 3.53277e-03 4.24424e-06 3 -1.129882851750199e+00 -1.131168444256778e+00 1.28559e-03 1.27990e-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 = 14, direction = 2: |F_model - F_numer| error = ----------------------- = 3.75368e-02 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.75368e-02 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: D Comment: The letter grade D was assigned because the normalized error in the computation was 3.75368e-02 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.