!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 Supported species : Ag O Ta 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 = Ag | a0 = 4.079999923706055 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 5.968819136549024e-01 5.968819136536379e-01 1.26454e-12 6.02609e-11 2 -1.599358276279443e-01 -1.599358276678874e-01 3.99431e-11 5.98373e-11 3 2.130844989365910e-01 2.130844989449613e-01 8.37028e-12 6.11613e-11 ----------------------------------------------------------------------------------------------------- 2 Ag 1 3.023010252273005e-01 3.023010252173878e-01 9.91268e-12 2.49713e-10 2 9.595309327275439e-01 9.595309327819431e-01 5.43993e-11 6.18486e-11 3 -6.250990516197381e-02 -6.250990516120254e-02 7.71272e-13 1.08109e-09 ----------------------------------------------------------------------------------------------------- 3 Ag 1 7.939748002538429e-01 7.939748002371524e-01 1.66905e-11 7.44369e-11 2 -4.896768816665460e-01 -4.896768816717755e-01 5.22943e-12 7.78395e-11 3 -1.153633860155495e-01 -1.153633860297157e-01 1.41661e-11 1.31039e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -4.109470405458531e-01 -4.109470405538930e-01 8.03996e-12 7.32386e-10 2 8.819414133404491e-01 8.819414133373989e-01 3.05012e-12 8.77558e-11 3 4.050723154553802e-01 4.050723154395190e-01 1.58612e-11 1.37155e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 2.261284150663806e-01 2.261284150601604e-01 6.22019e-12 1.69211e-10 2 3.469348708606803e-01 3.469348708654394e-01 4.75919e-12 3.78085e-10 3 2.791563119908441e-01 2.791563119947753e-01 3.93113e-12 5.88745e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -7.401980637847511e-01 -7.401980637757676e-01 8.98348e-12 1.38107e-10 2 4.916860634763814e-01 4.916860634691945e-01 7.18697e-12 1.55203e-10 3 9.952082259465456e-01 9.952082259439611e-01 2.58449e-12 9.31447e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 3.665154514125503e-01 3.665154514089756e-01 3.57464e-12 3.65725e-09 * 2 -1.784154276003241e+00 -1.784154275997549e+00 5.69256e-12 1.01795e-08 * 3 -1.100928558310677e+00 -1.100928558283973e+00 2.67049e-11 5.77074e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 2.380545836519009e-01 2.380545836347538e-01 1.71471e-11 1.46219e-09 * 2 -6.209605587838796e-01 -6.209605587694312e-01 1.44483e-11 2.35315e-11 3 -2.137249793759606e+00 -2.137249793780918e+00 2.13123e-11 7.56093e-11 ----------------------------------------------------------------------------------------------------- 9 Ag 1 8.642664560327150e-01 8.642664560090235e-01 2.36915e-11 8.06070e-11 2 -4.532489914736064e-01 -4.532489914782740e-01 4.66760e-12 5.94034e-11 3 -7.989434044976609e-03 -7.989434046241566e-03 1.26496e-12 1.33721e-09 * ----------------------------------------------------------------------------------------------------- 10 Ag 1 -1.827149028725255e-01 -1.827149028798891e-01 7.36361e-12 1.00221e-10 2 -1.319823532743561e+00 -1.319823532718078e+00 2.54838e-11 2.09841e-11 3 -1.755038624849376e+00 -1.755038624850666e+00 1.28986e-12 3.98201e-11 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -1.417258209930675e-01 -1.417258209965619e-01 3.49437e-12 8.51376e-10 2 -1.049495968768722e+00 -1.049495968770343e+00 1.62159e-12 1.75052e-10 3 5.011472383207880e-01 5.011472383475002e-01 2.67122e-11 1.32905e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.606281005940073e-01 -1.606281005917183e-01 2.28892e-12 5.19717e-11 2 1.423030357248595e-01 1.423030356868819e-01 3.79776e-11 4.18682e-11 3 6.031306806649156e-01 6.031306806899484e-01 2.50328e-11 3.73717e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -3.092383064047656e+00 -3.092383064074212e+00 2.65565e-11 5.18043e-10 2 -7.730574628980251e-01 -7.730574629239949e-01 2.59698e-11 1.24532e-04 * 3 -2.708932279650261e+00 -2.708932279696272e+00 4.60116e-11 1.74871e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 1.809828459501971e-01 1.809828459480872e-01 2.10992e-12 9.67358e-11 2 1.037798277439065e-01 1.037798277423342e-01 1.57227e-12 2.25403e-09 * 3 -1.297621275589575e-01 -1.297621275583088e-01 6.48731e-13 8.33362e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 1.563573520261747e+00 1.563573520321921e+00 6.01741e-11 5.17484e-11 2 -5.336426950542852e-01 -5.336426950340927e-01 2.01925e-11 1.10453e-10 3 5.098115292139780e-01 5.098115291926847e-01 2.12933e-11 6.68479e-11 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.998350391450285e+00 1.998350391438035e+00 1.22500e-11 1.70929e-10 2 2.131523006606888e+00 2.131523006597426e+00 9.46176e-12 1.56976e-09 * 3 1.423064943505756e+00 1.423064943510761e+00 5.00577e-12 9.17428e-06 * ----------------------------------------------------------------------------------------------------- 17 Ag 1 -6.600952791123141e-01 -6.600952791334948e-01 2.11806e-11 6.37864e-11 2 -7.356769493007313e-02 -7.356769493315717e-02 3.08403e-12 2.57832e-11 3 -3.413524976461566e-01 -3.413524976078376e-01 3.83190e-11 1.21137e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 1.402974051128833e+00 1.402974051172421e+00 4.35887e-11 1.12357e-10 2 2.647652536951384e+00 2.647652536949526e+00 1.85763e-12 3.25942e-09 * 3 3.668778542377155e-02 3.668778541582036e-02 7.95119e-12 6.56724e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 8.394159746912674e-02 8.394159746877675e-02 3.49998e-13 5.61131e-11 2 -9.952728082141078e-01 -9.952728082189963e-01 4.88853e-12 5.85001e-11 3 6.794772366540140e-01 6.794772366817020e-01 2.76880e-11 1.42490e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -7.908279742946994e-02 -7.908279742564525e-02 3.82469e-12 8.31870e-11 2 6.613701155909513e-01 6.613701155982735e-01 7.32225e-12 3.32507e-11 3 -3.413278395023933e-01 -3.413278394974179e-01 4.97541e-12 9.77566e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -9.631333274702161e-01 -9.631333274626778e-01 7.53830e-12 2.29127e-11 2 -6.588977023562518e-01 -6.588977023542457e-01 2.00606e-12 2.47800e-10 3 1.528423666896778e-01 1.528423666711861e-01 1.84916e-11 1.14262e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 9.689243828177878e-01 9.689243828338392e-01 1.60514e-11 5.27955e-11 2 1.150224074476836e+00 1.150224074468052e+00 8.78386e-12 3.69709e-10 3 1.769713337190899e+00 1.769713337191652e+00 7.53175e-13 1.25105e-10 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -5.600939387645560e-01 -5.600939387961266e-01 3.15705e-11 6.41487e-11 2 3.903354505846766e-01 3.903354505839507e-01 7.25808e-13 5.48162e-11 3 -5.135452079769178e-01 -5.135452079765368e-01 3.81029e-13 8.23006e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 1.737608921141689e-01 1.737608921156985e-01 1.52961e-12 5.93826e-11 2 1.014826789988085e+00 1.014826789997342e+00 9.25615e-12 7.62772e-11 3 -1.195616312212413e+00 -1.195616312184431e+00 2.79816e-11 2.38926e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.389350260795238e+00 -1.389350260796717e+00 1.47904e-12 2.49699e-10 2 8.565014565614770e-01 8.565014565613217e-01 1.55320e-13 3.84742e-10 3 7.231913251990204e-01 7.231913251383340e-01 6.06865e-11 3.02983e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.282757280057818e+00 -1.282757280007133e+00 5.06852e-11 7.51426e-11 2 5.029473848836179e-01 5.029473848521572e-01 3.14607e-11 8.33568e-11 3 1.045413880723435e+00 1.045413880701858e+00 2.15772e-11 3.42505e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.408680640201766e+00 1.408680640201255e+00 5.11369e-13 5.32363e-11 2 -2.723155679710501e+00 -2.723155679717216e+00 6.71507e-12 7.61128e-10 3 1.202106825861635e+00 1.202106825860158e+00 1.47615e-12 8.34248e-11 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -9.535428590631971e-01 -9.535428590652600e-01 2.06291e-12 3.44494e-11 2 1.622630555525484e-02 1.622630555642772e-02 1.17288e-12 1.48378e-10 3 -1.518263517158699e+00 -1.518263517161581e+00 2.88192e-12 4.55662e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -1.337268841472546e+00 -1.337268841472111e+00 4.34985e-13 4.10130e-10 2 -8.422095830610690e-01 -8.422095830868261e-01 2.57572e-11 1.32551e-11 3 1.494865168672060e+00 1.494865168714470e+00 4.24092e-11 5.94615e-09 * ----------------------------------------------------------------------------------------------------- 30 Ag 1 2.382107492746440e-01 2.382107492995874e-01 2.49434e-11 2.00025e-10 2 -6.609176514170165e-02 -6.609176514001580e-02 1.68585e-12 4.59624e-11 3 1.639013610787910e-01 1.639013611140676e-01 3.52766e-11 1.25448e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 3.960409450490619e-02 3.960409450875554e-02 3.84936e-12 3.35426e-10 2 1.672136601279750e-01 1.672136601745429e-01 4.65678e-11 1.62712e-10 3 -1.356811513641217e-01 -1.356811513866680e-01 2.25462e-11 2.93274e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 5.067957665301611e-01 5.067957665192039e-01 1.09572e-11 1.88651e-10 2 7.819450323254905e-02 7.819450321963607e-02 1.29130e-11 5.95669e-10 3 -1.343143963160237e-01 -1.343143963140054e-01 2.01822e-12 8.18960e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 2.78493e-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 = 3.1812686920166016 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 4.100383618193754e-01 4.100383617936049e-01 2.57704e-11 3.32198e-11 2 1.078935390202369e+00 1.078935390200849e+00 1.52012e-12 5.06177e-11 3 1.645018520874248e+00 1.645018520862876e+00 1.13711e-11 1.33837e-10 ----------------------------------------------------------------------------------------------------- 2 O 1 1.165496272148198e+00 1.165496272149859e+00 1.66112e-12 4.95222e-11 2 -2.396358361214899e+00 -2.396358361232166e+00 1.72671e-11 8.57670e-10 3 8.832450203123022e-01 8.832450203059444e-01 6.35780e-12 4.96329e-09 * ----------------------------------------------------------------------------------------------------- 3 O 1 -1.339754109852063e+00 -1.339754109709084e+00 1.42979e-10 2.56549e-10 2 2.695637699808314e+00 2.695637699618260e+00 1.90054e-10 3.40946e-08 * 3 -1.518415402577191e+00 -1.518415402641167e+00 6.39764e-11 9.74925e-10 ----------------------------------------------------------------------------------------------------- 4 O 1 1.571386018826570e+00 1.571386018716704e+00 1.09866e-10 4.39623e-10 2 -2.315384636996732e+00 -2.315384636904695e+00 9.20375e-11 2.46246e-10 3 -1.330979536510074e+00 -1.330979536495957e+00 1.41169e-11 3.48299e-10 ----------------------------------------------------------------------------------------------------- 5 O 1 -1.122964523284326e+00 -1.122964523317506e+00 3.31801e-11 3.09236e-10 2 1.458572646175916e+00 1.458572646180534e+00 4.61831e-12 1.62381e-10 3 2.979041872052350e-01 2.979041871893456e-01 1.58894e-11 2.97241e-11 ----------------------------------------------------------------------------------------------------- 6 O 1 -5.500483734899918e-01 -5.500483734881648e-01 1.82698e-12 5.82089e-11 2 9.828972800459568e-01 9.828972800514624e-01 5.50560e-12 3.09361e-11 3 7.571669117880191e-01 7.571669117802636e-01 7.75546e-12 2.62021e-09 * ----------------------------------------------------------------------------------------------------- 7 O 1 -1.527779675914314e+00 -1.527779675904674e+00 9.64051e-12 2.12917e-10 2 3.384369282802252e-01 3.384369282769265e-01 3.29875e-12 7.00344e-11 3 1.373232251700585e+00 1.373232251702263e+00 1.67710e-12 2.23751e-09 * ----------------------------------------------------------------------------------------------------- 8 O 1 -1.006734748152076e+00 -1.006734748163719e+00 1.16438e-11 1.77222e-10 2 8.546032431516448e-01 8.546032431474901e-01 4.15468e-12 1.08158e-10 3 -3.391623150013310e-01 -3.391623150564639e-01 5.51328e-11 2.22569e-11 ----------------------------------------------------------------------------------------------------- 9 O 1 4.026185982948030e-01 4.026185982771343e-01 1.76688e-11 1.84734e-11 2 -4.092170929053782e-01 -4.092170928523375e-01 5.30407e-11 4.69935e-10 3 5.799247805494490e-01 5.799247805798159e-01 3.03669e-11 1.20837e-10 ----------------------------------------------------------------------------------------------------- 10 O 1 5.139519326820466e-01 5.139519326608086e-01 2.12380e-11 3.61607e-09 * 2 -5.418961240439956e-01 -5.418961240473579e-01 3.36231e-12 1.35849e-11 3 7.225418357491964e-01 7.225418357758211e-01 2.66247e-11 1.44773e-09 * ----------------------------------------------------------------------------------------------------- 11 O 1 -1.025070143786403e+00 -1.025070143818440e+00 3.20368e-11 3.04130e-10 2 -6.981003651410147e-01 -6.981003651293903e-01 1.16244e-11 7.00375e-11 3 1.906865630648783e+00 1.906865630641399e+00 7.38387e-12 1.13553e-10 ----------------------------------------------------------------------------------------------------- 12 O 1 6.872029058593488e-01 6.872029058560869e-01 3.26195e-12 6.68012e-11 2 -6.839220190924373e-01 -6.839220190936599e-01 1.22258e-12 1.35141e-10 3 8.206873378502151e-01 8.206873378310435e-01 1.91716e-11 2.74469e-09 * ----------------------------------------------------------------------------------------------------- 13 O 1 1.245443788266836e+00 1.245443788292507e+00 2.56704e-11 1.62190e-10 2 4.500394828940029e-01 4.500394828966171e-01 2.61424e-12 3.21739e-10 3 6.747256309748303e-01 6.747256309599656e-01 1.48647e-11 8.77916e-11 ----------------------------------------------------------------------------------------------------- 14 O 1 -3.511985284661193e-01 -3.511985285037131e-01 3.75938e-11 9.33595e-11 2 -1.877102114098978e+00 -1.877102114091973e+00 7.00506e-12 1.25088e-10 3 1.153774441677732e+00 1.153774441677050e+00 6.82565e-13 4.38405e-11 ----------------------------------------------------------------------------------------------------- 15 O 1 -9.255795641260864e-01 -9.255795641218160e-01 4.27047e-12 9.10927e-12 2 4.143270804883200e-01 4.143270804790450e-01 9.27497e-12 1.03178e-10 3 -2.060297014977700e+00 -2.060297014986388e+00 8.68772e-12 8.68927e-11 ----------------------------------------------------------------------------------------------------- 16 O 1 4.550931395125218e-02 4.550931397267242e-02 2.14202e-11 4.67668e-11 2 -1.346389357090262e+00 -1.346389357088619e+00 1.64335e-12 3.22766e-11 3 7.311424705302533e-01 7.311424705261043e-01 4.14901e-12 1.60616e-11 ----------------------------------------------------------------------------------------------------- 17 O 1 2.884831395482469e+00 2.884831395503307e+00 2.08380e-11 7.69433e-10 2 8.023544464622279e-01 8.023544464640961e-01 1.86828e-12 6.74402e-11 3 2.629643035614683e+00 2.629643035611521e+00 3.16236e-12 5.22478e-10 ----------------------------------------------------------------------------------------------------- 18 O 1 -1.786515640794411e-01 -1.786515640794180e-01 2.31482e-14 3.34408e-11 2 -1.106106648603876e+00 -1.106106648587911e+00 1.59643e-11 5.19215e-10 3 -7.515131675801819e-01 -7.515131675793747e-01 8.07243e-13 1.78149e-10 ----------------------------------------------------------------------------------------------------- 19 O 1 -3.049049060273802e+00 -3.049049060273016e+00 7.85150e-13 1.13963e-10 2 1.690387995140462e-01 1.690387995165309e-01 2.48468e-12 1.63997e-09 * 3 -2.634499680939967e+00 -2.634499680952006e+00 1.20388e-11 9.46936e-11 ----------------------------------------------------------------------------------------------------- 20 O 1 1.427901659649147e+00 1.427901659644243e+00 4.90386e-12 8.94538e-11 2 5.443928073188021e-01 5.443928073682555e-01 4.94533e-11 1.42469e-11 3 -3.818049787482866e-01 -3.818049787511431e-01 2.85644e-12 5.74146e-11 ----------------------------------------------------------------------------------------------------- 21 O 1 1.920123446334872e+00 1.920123446332213e+00 2.65898e-12 7.23419e-11 2 2.377982212704756e-01 2.377982212606793e-01 9.79636e-12 5.47823e-11 3 -6.929390022319847e-01 -6.929390022717689e-01 3.97842e-11 8.14259e-11 ----------------------------------------------------------------------------------------------------- 22 O 1 -5.810632641632569e-01 -5.810632641727727e-01 9.51572e-12 7.77793e-11 2 3.940906773702618e-01 3.940906773711391e-01 8.77354e-13 8.19589e-11 3 6.098413681147102e-01 6.098413680974196e-01 1.72906e-11 1.62870e-10 ----------------------------------------------------------------------------------------------------- 23 O 1 -8.265214595960781e-01 -8.265214596014571e-01 5.37892e-12 1.37100e-11 2 4.531618080319166e-01 4.531618080303974e-01 1.51923e-12 2.25410e-11 3 -5.978433519707250e-01 -5.978433519652816e-01 5.44342e-12 8.14458e-10 ----------------------------------------------------------------------------------------------------- 24 O 1 1.487421413288570e+00 1.487421413304346e+00 1.57752e-11 3.01110e-10 2 1.159786589844350e+00 1.159786589967123e+00 1.22773e-10 1.93810e-10 3 -3.973471745411850e-01 -3.973471745448536e-01 3.66868e-12 2.94297e-10 ----------------------------------------------------------------------------------------------------- 25 O 1 2.090064197202996e+00 2.090064197203225e+00 2.29150e-13 8.72844e-11 2 2.006266795215683e+00 2.006266795216370e+00 6.87006e-13 6.20346e-10 3 -1.667670830368668e+00 -1.667670830365060e+00 3.60756e-12 3.99578e-11 ----------------------------------------------------------------------------------------------------- 26 O 1 -9.696461986801898e-01 -9.696461986675067e-01 1.26831e-11 1.41375e-09 * 2 -6.281446847541539e-01 -6.281446847543732e-01 2.19380e-13 3.87553e-11 3 7.294777874743092e-01 7.294777874758537e-01 1.54443e-12 4.04674e-09 * ----------------------------------------------------------------------------------------------------- 27 O 1 -6.194048007034179e-01 -6.194048006995375e-01 3.88034e-12 1.06408e-10 2 5.511271566329567e-02 5.511271566485654e-02 1.56086e-12 2.56762e-11 3 5.100163311119827e-01 5.100163310854557e-01 2.65270e-11 4.49604e-10 ----------------------------------------------------------------------------------------------------- 28 O 1 6.581026515176864e-01 6.581026515233057e-01 5.61928e-12 2.31656e-11 2 -2.882177844000920e-01 -2.882177843982737e-01 1.81832e-12 8.14665e-12 3 -6.898820960387531e-01 -6.898820960377802e-01 9.72888e-13 9.65892e-10 ----------------------------------------------------------------------------------------------------- 29 O 1 4.886493381122363e-02 4.886493375215926e-02 5.90644e-11 2.42687e-10 2 1.435744158445408e+00 1.435744158475910e+00 3.05025e-11 1.91092e-10 3 -1.448328947003954e+00 -1.448328946936601e+00 6.73528e-11 5.37163e-10 ----------------------------------------------------------------------------------------------------- 30 O 1 -8.254857606689975e-01 -8.254857606538156e-01 1.51819e-11 1.17473e-10 2 -6.634271927454966e-01 -6.634271927536904e-01 8.19389e-12 2.65881e-11 3 4.644643720412375e-01 4.644643720391949e-01 2.04264e-12 4.72573e-11 ----------------------------------------------------------------------------------------------------- 31 O 1 -9.889226451228875e-01 -9.889226451322998e-01 9.41225e-12 1.17715e-10 2 -1.433312845736533e+00 -1.433312845734626e+00 1.90759e-12 2.11089e-10 3 -8.798814719844982e-01 -8.798814719638998e-01 2.05984e-11 1.36042e-10 ----------------------------------------------------------------------------------------------------- 32 O 1 -6.710824687759427e-01 -6.710824687824569e-01 6.51423e-12 5.28062e-11 2 -1.143617543359366e+00 -1.143617543328026e+00 3.13398e-11 2.11476e-10 3 -1.099106943743273e+00 -1.099106943744105e+00 8.32667e-13 2.95023e-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 = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 1.20873e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ta | a0 = 4.317546844482422 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 2.801656958584935e-01 2.801656958757542e-01 1.72607e-11 6.21151e-10 2 -8.276593251440412e-01 -8.276593251067199e-01 3.73213e-11 1.67708e-10 3 3.448885889682740e+00 3.448885889683720e+00 9.79661e-13 1.92237e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 2.154091212748021e+00 2.154091212720883e+00 2.71378e-11 9.07074e-10 2 -9.318272024106694e-02 -9.318272022351856e-02 1.75484e-11 1.99057e-10 3 2.350054863057838e+00 2.350054863067354e+00 9.51639e-12 9.54503e-11 ----------------------------------------------------------------------------------------------------- 3 Ta 1 -6.720818394285716e-02 -6.720818397667377e-02 3.38166e-11 1.84218e-10 2 -4.857495125907336e+00 -4.857495125916993e+00 9.65628e-12 6.04547e-10 3 -3.343290734130897e+00 -3.343290734116016e+00 1.48810e-11 1.40556e-08 * ----------------------------------------------------------------------------------------------------- 4 Ta 1 -1.379257010308641e+00 -1.379257010277720e+00 3.09208e-11 1.32560e-10 2 4.398700808369416e+00 4.398700808341109e+00 2.83071e-11 2.42133e-10 3 -1.969648718066531e+00 -1.969648718002354e+00 6.41767e-11 1.34364e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 2.136694835153807e-01 2.136694835141465e-01 1.23421e-12 1.77264e-09 2 -5.630349303084179e-01 -5.630349302959036e-01 1.25143e-11 8.36550e-10 3 1.177462161304524e+00 1.177462161303614e+00 9.09273e-13 1.61420e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -2.226935890189504e+00 -2.226935890183697e+00 5.80780e-12 1.94720e-10 2 6.929071010969173e+00 6.929071010934406e+00 3.47669e-11 3.12490e-10 3 4.232442335130132e+00 4.232442335107522e+00 2.26104e-11 2.11898e-10 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -9.644417970413990e+00 -9.644417970385726e+00 2.82636e-11 8.61346e-09 * 2 3.834281806860107e+00 3.834281806879797e+00 1.96905e-11 2.12814e-10 3 2.736002172489052e+00 2.736002172475078e+00 1.39737e-11 1.21872e-09 ----------------------------------------------------------------------------------------------------- 8 Ta 1 5.460220875419126e+00 5.460220875425361e+00 6.23501e-12 2.12201e-10 2 3.494635036821456e+00 3.494635036855746e+00 3.42899e-11 1.55302e-10 3 -1.706076708760495e+00 -1.706076708760314e+00 1.80966e-13 3.25185e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.564879102124647e+00 1.564879102118276e+00 6.37113e-12 1.99622e-10 2 -1.034510910980440e+00 -1.034510911072045e+00 9.16047e-11 5.24809e-09 * 3 -2.399999208033151e+00 -2.399999208037154e+00 4.00258e-12 6.92956e-09 * ----------------------------------------------------------------------------------------------------- 10 Ta 1 -2.905531528452113e+00 -2.905531528452186e+00 7.28306e-14 2.10823e-09 2 -1.904495873892353e+00 -1.904495873893621e+00 1.26743e-12 1.55784e-09 3 2.594462141539952e+00 2.594462141573885e+00 3.39324e-11 7.21557e-09 * ----------------------------------------------------------------------------------------------------- 11 Ta 1 3.501419533770587e+00 3.501419533746295e+00 2.42921e-11 2.71411e-09 2 -6.210002048016270e+00 -6.210002048001433e+00 1.48370e-11 1.03252e-09 3 4.482560216525465e+00 4.482560216488364e+00 3.71010e-11 6.51548e-09 * ----------------------------------------------------------------------------------------------------- 12 Ta 1 -8.202213818238789e-01 -8.202213817696402e-01 5.42387e-11 5.21355e-11 2 4.634324135752650e+00 4.634324135740297e+00 1.23537e-11 5.22968e-11 3 7.347986965575465e+00 7.347986965564888e+00 1.05773e-11 6.09255e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -2.410708588985021e+00 -2.410708589013443e+00 2.84213e-11 1.13833e-09 2 -1.941652134349591e+00 -1.941652134327124e+00 2.24669e-11 2.78370e-10 3 -4.050370712072512e+00 -4.050370712034558e+00 3.79545e-11 2.17899e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.049947060626930e+00 -1.049947060602229e+00 2.47007e-11 8.59730e-10 2 -1.374178922319414e+00 -1.374178922320551e+00 1.13687e-12 2.07829e-10 3 1.013615929605167e+00 1.013615929595963e+00 9.20464e-12 2.16965e-10 ----------------------------------------------------------------------------------------------------- 15 Ta 1 4.075479564014373e+00 4.075479563982348e+00 3.20250e-11 1.11230e-09 2 -2.464601844578865e+00 -2.464601844556056e+00 2.28093e-11 4.33926e-10 3 1.173728171320342e+00 1.173728171296452e+00 2.38896e-11 1.41470e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 1.668448515111430e+00 1.668448515084309e+00 2.71208e-11 5.39199e-10 2 1.980900976280729e+00 1.980900976325426e+00 4.46967e-11 1.50939e-10 3 1.821961723097952e+00 1.821961723257177e+00 1.59225e-10 1.58349e-09 ----------------------------------------------------------------------------------------------------- 17 Ta 1 1.641631016711280e+00 1.641631016706412e+00 4.86833e-12 5.47812e-10 2 1.517754511153457e+00 1.517754511158425e+00 4.96803e-12 1.01332e-10 3 -3.648768322568873e-01 -3.648768322559167e-01 9.70612e-13 7.64894e-11 ----------------------------------------------------------------------------------------------------- 18 Ta 1 6.141970794727883e+00 6.141970794753223e+00 2.53397e-11 2.23230e-10 2 -3.099598058025121e+00 -3.099598058088596e+00 6.34746e-11 2.35960e-10 3 -6.965129356272225e-01 -6.965129356100493e-01 1.71732e-11 3.68007e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 -2.757356684413759e+00 -2.757356684452863e+00 3.91047e-11 2.94847e-10 2 2.477545694798905e+00 2.477545694793252e+00 5.65281e-12 2.18017e-09 3 -1.433726379096252e+00 -1.433726379105057e+00 8.80451e-12 2.98054e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 4.744130992671129e-01 4.744130992254404e-01 4.16725e-11 1.20434e-10 2 -9.347243497733235e-01 -9.347243497536225e-01 1.97010e-11 3.44660e-11 3 1.250968986700849e+00 1.250968986694122e+00 6.72729e-12 5.31282e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -1.573081398991480e+00 -1.573081399069531e+00 7.80502e-11 3.61901e-10 2 -4.883754776661520e+00 -4.883754776683785e+00 2.22649e-11 1.20870e-10 3 -1.670600756235944e+00 -1.670600756262730e+00 2.67861e-11 5.25136e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 4.157317168981971e+00 4.157317168962110e+00 1.98606e-11 9.31140e-11 2 3.484118849192644e-01 3.484118849473319e-01 2.80675e-11 3.14916e-10 3 1.302189204038756e+00 1.302189204039242e+00 4.86500e-13 2.90021e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -5.019537794122508e-01 -5.019537794107710e-01 1.47982e-12 3.90209e-11 2 -9.787325231660262e-01 -9.787325232055605e-01 3.95343e-11 4.53454e-10 3 -2.281384235291072e+00 -2.281384235284037e+00 7.03482e-12 3.58371e-11 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -7.238307760264981e-01 -7.238307760127854e-01 1.37127e-11 1.25205e-10 2 3.220618710306726e+00 3.220618710296692e+00 1.00342e-11 2.08141e-10 3 -3.955409563143043e-01 -3.955409563582157e-01 4.39114e-11 2.51417e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -6.860892885500743e+00 -6.860892885213787e+00 2.86955e-10 1.75831e-10 2 8.739220102398808e-01 8.739220103229316e-01 8.30508e-11 3.96940e-10 3 -6.628100918568864e-01 -6.628100917579305e-01 9.89560e-11 9.08087e-11 ----------------------------------------------------------------------------------------------------- 26 Ta 1 7.049942795866228e-01 7.049942795964854e-01 9.86267e-12 4.38993e-09 * 2 -5.926070059699911e-01 -5.926070060987654e-01 1.28774e-10 9.69446e-10 3 -9.054580768058123e+00 -9.054580767968842e+00 8.92815e-11 4.08548e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -1.838121749139163e+00 -1.838121749207119e+00 6.79554e-11 6.77942e-09 * 2 -2.385153607067621e+00 -2.385153607119591e+00 5.19704e-11 5.34252e-10 3 -3.301345204936642e+00 -3.301345204990285e+00 5.36429e-11 6.38992e-10 ----------------------------------------------------------------------------------------------------- 28 Ta 1 1.622076657026288e+00 1.622076657066270e+00 3.99825e-11 2.70755e-11 2 -5.274467954122359e-01 -5.274467954376850e-01 2.54491e-11 3.66977e-09 * 3 -1.363086061575537e+00 -1.363086061571243e+00 4.29456e-12 1.07108e-10 ----------------------------------------------------------------------------------------------------- 29 Ta 1 4.468240735890874e+00 4.468240735946857e+00 5.59828e-11 2.50939e-10 2 3.296258802002391e+00 3.296258802010653e+00 8.26272e-12 5.02065e-10 3 2.528822896633951e+00 2.528822896634654e+00 7.02993e-13 8.21943e-10 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -2.956762083930176e+00 -2.956762083926923e+00 3.25340e-12 4.11447e-10 2 -9.212724778903039e-01 -9.212724779650010e-01 7.46971e-11 3.33895e-09 * 3 -3.930026055233640e+00 -3.930026055243768e+00 1.01288e-11 2.93215e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -9.618412779301270e-01 -9.618412779472216e-01 1.70947e-11 2.99445e-09 2 -4.549013436817587e-01 -4.549013436906594e-01 8.90077e-12 5.97038e-09 * 3 1.315447660602947e+00 1.315447660611194e+00 8.24629e-12 2.51269e-10 ----------------------------------------------------------------------------------------------------- 32 Ta 1 5.490505153330490e-01 5.490505153160332e-01 1.70158e-11 3.91964e-10 2 -9.574206150884568e-01 -9.574206150300163e-01 5.84405e-11 7.01578e-09 * 3 -1.527149597590334e-01 -1.527149595919448e-01 1.67089e-10 4.79182e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 32, direction = 3: |F_model - F_numer| error = ----------------------- = 1.09412e-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 = Ag O Ta | a0 = 3.7756871865863406 | (Configuration in file "config-AgOTa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 3.229104431661844e-01 3.229104431659622e-01 2.22211e-13 1.45601e-09 2 -1.060809721636885e+00 -1.060809721639372e+00 2.48757e-12 7.70519e-11 3 4.043251421620507e-01 4.043251421721469e-01 1.00963e-11 1.69337e-09 ----------------------------------------------------------------------------------------------------- 2 Ag 1 2.483031560385924e+00 2.483031560397706e+00 1.17812e-11 5.49224e-10 2 1.134668400251652e+00 1.134668400246111e+00 5.54179e-12 3.67570e-11 3 -1.522836620865169e+00 -1.522836620865211e+00 4.17444e-14 3.36264e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 1.726707432499432e+00 1.726707432454878e+00 4.45537e-11 1.83111e-10 2 -1.016100065561081e+00 -1.016100065567638e+00 6.55742e-12 4.89691e-11 3 4.580371879936961e+00 4.580371879915440e+00 2.15206e-11 1.58402e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -5.170253172531697e+00 -5.170253172540369e+00 8.67217e-12 6.74701e-09 * 2 1.185761492634524e+00 1.185761492637770e+00 3.24540e-12 1.00679e-10 3 -3.209327090265496e+00 -3.209327090257311e+00 8.18590e-12 8.30429e-11 ----------------------------------------------------------------------------------------------------- 5 O 1 1.357681292891410e-01 1.357681292907565e-01 1.61546e-12 1.66657e-10 2 7.004787188177131e-02 7.004787187982227e-02 1.94904e-12 2.43191e-10 3 5.061879128908614e-01 5.061879128782374e-01 1.26240e-11 1.24538e-10 ----------------------------------------------------------------------------------------------------- 6 O 1 4.899471639045683e-01 4.899471639026605e-01 1.90786e-12 9.98701e-12 2 1.441270398584245e-01 1.441270398600131e-01 1.58867e-12 3.91025e-09 * 3 1.769928108090339e+00 1.769928108090999e+00 6.60139e-13 4.69587e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 -1.832953616727904e+00 -1.832953616741301e+00 1.33968e-11 1.55982e-11 2 1.099240157402854e+00 1.099240157371932e+00 3.09217e-11 6.30471e-11 3 -2.077731279197698e+00 -2.077731279198836e+00 1.13820e-12 1.50045e-09 ----------------------------------------------------------------------------------------------------- 8 O 1 -2.956755666330757e+00 -2.956755666359525e+00 2.87677e-11 4.42335e-09 * 2 5.459945714393897e+00 5.459945714459356e+00 6.54587e-11 7.15810e-11 3 8.243435689594586e-01 8.243435689466653e-01 1.27933e-11 1.77476e-10 ----------------------------------------------------------------------------------------------------- 9 O 1 3.208601031074487e+00 3.208601031033115e+00 4.13722e-11 1.30085e-09 2 2.470764282789646e+00 2.470764282787647e+00 1.99929e-12 8.63931e-11 3 4.303327686896923e+00 4.303327686962858e+00 6.59348e-11 6.42224e-11 ----------------------------------------------------------------------------------------------------- 10 Ta 1 1.644251625095930e+00 1.644251625092668e+00 3.26206e-12 4.28044e-11 2 7.582750269193840e-01 7.582750269132303e-01 6.15363e-12 8.25984e-12 3 1.677358610304204e+00 1.677358610300169e+00 4.03522e-12 2.96194e-11 ----------------------------------------------------------------------------------------------------- 11 Ta 1 1.248662962044981e+00 1.248662962091361e+00 4.63796e-11 4.59520e-10 2 -1.396110699584281e+01 -1.396110699582474e+01 1.80673e-11 7.22199e-10 3 -1.336905347376359e+01 -1.336905347368339e+01 8.02078e-11 4.78124e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 -1.429044517819624e+00 -1.429044517819193e+00 4.30989e-13 6.09763e-11 2 4.194864695781116e+00 4.194864695782622e+00 1.50546e-12 3.43334e-11 3 -6.624688175914832e+00 -6.624688175906364e+00 8.46789e-12 6.89457e-11 ----------------------------------------------------------------------------------------------------- 13 O 1 -7.903534833455351e+00 -7.903534833388370e+00 6.69802e-11 3.60352e-10 2 1.745156876400425e+00 1.745156876400226e+00 1.99396e-13 6.71806e-10 3 6.213343530527339e+00 6.213343530527156e+00 1.83853e-13 2.46342e-10 ----------------------------------------------------------------------------------------------------- 14 O 1 1.619526350754701e+00 1.619526350748840e+00 5.86131e-12 3.03556e-10 2 -1.503926703713596e+00 -1.503926703715852e+00 2.25642e-12 4.51739e-11 3 1.774354406839617e+00 1.774354406849021e+00 9.40337e-12 4.27367e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 -1.422955987636909e+00 -1.422955987678934e+00 4.20248e-11 4.55715e-11 2 6.331071161830571e+00 6.331071161834854e+00 4.28280e-12 7.82023e-11 3 -4.743363980445473e+00 -4.743363980445900e+00 4.27214e-13 5.03655e-10 ----------------------------------------------------------------------------------------------------- 16 O 1 3.451285925468058e+00 3.451285925465711e+00 2.34746e-12 2.76184e-11 2 4.988769199861222e+00 4.988769199846795e+00 1.44276e-11 1.08181e-10 3 -2.926884743712604e+00 -2.926884743728841e+00 1.62372e-11 2.03586e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.737254637330931e+00 -1.737254637330896e+00 3.50830e-14 3.23994e-11 2 1.242388836657902e-01 1.242388836693653e-01 3.57507e-12 1.50970e-08 * 3 1.345135639244552e+00 1.345135639241037e+00 3.51541e-12 6.12297e-09 * ----------------------------------------------------------------------------------------------------- 18 Ta 1 6.342109036556676e+00 6.342109036522363e+00 3.43130e-11 1.78977e-11 2 -6.191192667105700e+00 -6.191192667129547e+00 2.38476e-11 1.84025e-10 3 -1.977668630158096e+00 -1.977668630192800e+00 3.47036e-11 1.79468e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 5.826376961975443e+00 5.826376961971403e+00 4.04032e-12 9.06608e-11 2 -2.289381986659988e+00 -2.289381986664290e+00 4.30278e-12 8.58659e-10 3 1.077112385828857e+00 1.077112385813299e+00 1.55582e-11 6.50173e-11 ----------------------------------------------------------------------------------------------------- 20 Ta 1 -6.809082364531435e+00 -6.809082364548262e+00 1.68265e-11 1.82218e-09 * 2 1.413330147830624e+00 1.413330147833286e+00 2.66209e-12 3.20410e-10 3 2.357267676643306e+00 2.357267676645998e+00 2.69162e-12 2.67284e-09 * ----------------------------------------------------------------------------------------------------- 21 Ta 1 -5.303435729060744e-01 -5.303435729209997e-01 1.49253e-11 2.64947e-11 2 -4.437032720098950e+00 -4.437032720103486e+00 4.53593e-12 3.16926e-10 3 -1.878967027951022e+00 -1.878967027935577e+00 1.54445e-11 1.34689e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 2.876447498443411e+00 2.876447498438330e+00 5.08082e-12 8.75220e-11 2 -3.929652053058078e+00 -3.929652053046471e+00 1.16067e-11 3.17217e-10 3 6.879031754642196e+00 6.879031754630799e+00 1.13971e-11 1.10807e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -1.944227693318487e+00 -1.944227693291595e+00 2.68920e-11 1.38662e-10 2 4.334760191939558e+00 4.334760191941808e+00 2.24976e-12 1.09280e-10 3 8.316894033023527e-01 8.316894032852788e-01 1.70739e-11 6.54136e-11 ----------------------------------------------------------------------------------------------------- 24 O 1 4.283407202136233e+00 4.283407201869336e+00 2.66897e-10 1.22999e-09 2 -1.816683718533591e-01 -1.816683718658417e-01 1.24826e-11 5.52784e-11 3 -2.324445393263837e+00 -2.324445393281563e+00 1.77254e-11 2.22597e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 3.147952356632151e-01 3.147952356768646e-01 1.36495e-11 2.51781e-10 2 -8.863010631583484e-03 -8.863010632204514e-03 6.21029e-13 2.40127e-10 3 -3.616594498384574e+00 -3.616594498425547e+00 4.09726e-11 7.57118e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -3.259887405996639e+00 -3.259887405984845e+00 1.17937e-11 1.15998e-10 2 6.950611779576104e-01 6.950611779579805e-01 3.70148e-13 3.61894e-10 3 1.729395073857266e+00 1.729395073862871e+00 5.60485e-12 3.01721e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -3.706403651733490e+00 -3.706403651737066e+00 3.57536e-12 2.68359e-09 * 2 1.616374567440412e+00 1.616374567437337e+00 3.07554e-12 6.63811e-10 3 1.340518288981605e+01 1.340518288981220e+01 3.84226e-12 1.11776e-07 * ----------------------------------------------------------------------------------------------------- 28 O 1 6.880806516655336e+00 6.880806516699354e+00 4.40181e-11 3.40725e-10 2 1.785448376026697e+00 1.785448376006934e+00 1.97631e-11 1.89666e-10 3 1.963187752683207e+00 1.963187752683939e+00 7.32303e-13 1.70193e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -4.314585799446366e+00 -4.314585799477453e+00 3.10871e-11 6.20285e-10 2 4.493103476937845e-01 4.493103476337082e-01 6.00763e-11 2.90079e-10 3 -4.134878274723487e+00 -4.134878274804649e+00 8.11617e-11 1.31432e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -8.281377119900688e-01 -8.281377119921870e-01 2.11819e-12 7.43922e-10 2 -3.241730904957766e+00 -3.241730904952966e+00 4.80016e-12 9.14193e-11 3 9.326397605955454e-01 9.326397605954067e-01 1.38778e-13 1.06986e-11 ----------------------------------------------------------------------------------------------------- 31 Ta 1 2.888686959176985e+00 2.888686959163692e+00 1.32934e-11 4.76445e-10 2 -1.450800037210656e+00 -1.450800037221339e+00 1.06830e-11 1.03956e-10 3 -2.334258903049204e+00 -2.334258903048501e+00 7.02993e-13 1.13953e-10 ----------------------------------------------------------------------------------------------------- 32 O 1 -1.897901402534971e+00 -1.897901402534092e+00 8.79519e-13 2.22259e-10 2 -7.289503742295128e-01 -7.289503742697153e-01 4.02025e-11 5.59074e-10 3 -1.833485091525998e+00 -1.833485091534509e+00 8.51164e-12 6.59799e-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 = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 1.33708e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.20873e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.20873e-09 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.