!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 Supported species : Fe V random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Fe | a0 = 3.65840435028 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.826104780545251e-01 1.826104779672315e-01 8.72936e-11 2.08922e-09 2 -8.042880552193528e-02 -8.042880549131064e-02 3.06246e-11 1.48123e-09 3 -3.536362843713622e-01 -3.536362854542587e-01 1.08290e-09 1.15893e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.371004047813113e-01 -5.371004048615889e-01 8.02777e-11 1.48195e-09 2 6.470094154311459e-01 6.470094152401438e-01 1.91002e-10 3.55432e-09 3 6.417780678023851e-01 6.417780679617244e-01 1.59339e-10 6.82640e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 5.328796352204824e-01 5.328796336475745e-01 1.57291e-09 1.28267e-09 2 4.344962036333771e-01 4.344962037911952e-01 1.57818e-10 6.92343e-10 3 6.481550712598410e-01 6.481550706158067e-01 6.44034e-10 3.46976e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.826576749904980e-01 6.826576749406819e-01 4.98162e-11 2.79977e-09 2 3.911240620475822e-01 3.911240629467400e-01 8.99158e-10 3.65613e-09 3 6.467893798333658e-01 6.467893792239862e-01 6.09380e-10 4.34545e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.916510617256980e-01 2.916510621906521e-01 4.64954e-10 1.39968e-09 2 1.825788889419953e-01 1.825788886512322e-01 2.90763e-10 6.76165e-10 3 -6.997792768855469e-02 -6.997792859472615e-02 9.06171e-10 3.39889e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.259771869333830e-01 -7.259771866870897e-01 2.46293e-10 1.98826e-09 2 3.689657058484012e-01 3.689657059039458e-01 5.55447e-11 2.03070e-09 3 7.088686705623888e-01 7.088686702195537e-01 3.42835e-10 2.43927e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.329219491539581e+00 1.329219492131280e+00 5.91698e-10 1.44002e-09 2 -2.187314722031028e+00 -2.187314722592734e+00 5.61706e-10 4.36941e-09 3 -2.985605928286299e+00 -2.985605928832853e+00 5.46554e-10 5.86399e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.529087171684231e+00 -1.529087171825504e+00 1.41273e-10 1.97654e-09 2 -3.024563013609406e-01 -3.024563011410701e-01 2.19870e-10 5.18450e-09 3 -1.094381114016466e+00 -1.094381113926727e+00 8.97398e-11 1.24495e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.724773054307988e-01 1.724773050567089e-01 3.74090e-10 1.01380e-09 2 -1.972738714242954e+00 -1.972738713979486e+00 2.63468e-10 2.47610e-09 3 -1.603913338422096e+00 -1.603913338230809e+00 1.91288e-10 4.21506e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -9.661965013235545e-01 -9.661965009767862e-01 3.46768e-10 2.08252e-09 2 9.608081376909495e-01 9.608081380653238e-01 3.74374e-10 1.71140e-09 3 -1.214408248530684e+00 -1.214408248324379e+00 2.06306e-10 3.92021e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.657536886926121e-01 -4.657536898903475e-01 1.19774e-09 1.38642e-08 * 2 -1.408357432082301e+00 -1.408357432110153e+00 2.78519e-11 3.22196e-09 3 1.056085891561899e+00 1.056085891721319e+00 1.59420e-10 2.33940e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 2.772449015879062e-01 2.772449018716767e-01 2.83771e-10 9.95853e-10 2 1.788638117077387e+00 1.788638116402780e+00 6.74607e-10 5.21346e-09 3 1.671736165443948e+00 1.671736165793358e+00 3.49410e-10 4.52617e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.995725211580189e-01 -8.995725228022503e-01 1.64423e-09 3.93369e-10 2 -1.881293862404984e+00 -1.881293862429685e+00 2.47016e-11 2.10753e-09 3 -2.703835024995103e+00 -2.703835024893910e+00 1.01193e-10 7.95647e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.026585369775156e-01 1.026585367013056e-01 2.76210e-10 4.18975e-10 2 5.370183636945072e-01 5.370183637091672e-01 1.46601e-11 5.70189e-10 3 -2.471958641358318e-02 -2.471958605839786e-02 3.55185e-10 2.11083e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.513751552447018e+00 2.513751553884917e+00 1.43790e-09 6.64056e-09 2 -1.048434013830343e+00 -1.048434014319168e+00 4.88826e-10 1.16113e-09 3 8.851394992207194e-01 8.851394986904378e-01 5.30282e-10 1.66392e-07 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.489830661418512e-01 8.489830661420005e-01 1.49325e-13 2.54232e-09 2 1.761315943801153e+00 1.761315944786736e+00 9.85583e-10 2.84771e-09 3 1.083981625474235e+00 1.083981625890282e+00 4.16047e-10 6.95413e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 6.754500679493753e-01 6.754500682476260e-01 2.98251e-10 1.08550e-09 2 6.219272037989076e-01 6.219272042038415e-01 4.04934e-10 4.81214e-09 3 -1.010583009596077e-01 -1.010583000139454e-01 9.45662e-10 3.17317e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -8.778874877031012e-01 -8.778874873448680e-01 3.58233e-10 4.06148e-09 2 3.344050290589114e-01 3.344050291134165e-01 5.45051e-11 2.02445e-09 3 1.212820097143304e+00 1.212820097031293e+00 1.12010e-10 5.73771e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.153999730289413e-01 2.153999729255248e-01 1.03417e-10 1.79732e-09 2 6.599320963750356e-01 6.599320964222736e-01 4.72380e-11 1.82613e-09 3 -7.656415278260960e-01 -7.656415279080943e-01 8.19983e-11 2.63605e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.915627801583943e-01 7.915627806191557e-01 4.60761e-10 3.09448e-09 2 4.584930213087456e-01 4.584930217841983e-01 4.75453e-10 8.14240e-10 3 -9.780117422397225e-01 -9.780117423891950e-01 1.49472e-10 1.36881e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.875037652625827e+00 -1.875037652986862e+00 3.61035e-10 4.58009e-09 2 -2.688235926611584e-02 -2.688235915880250e-02 1.07313e-10 1.81741e-09 3 1.670291683489732e+00 1.670291683184850e+00 3.04882e-10 7.96308e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 3.011126294972725e-01 3.011126298174052e-01 3.20133e-10 3.46710e-09 2 2.224866817784693e+00 2.224866817788727e+00 4.03411e-12 2.94617e-09 3 2.434879325548305e+00 2.434879326165119e+00 6.16814e-10 1.20324e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -5.790017118751831e-01 -5.790017122162099e-01 3.41027e-10 3.10622e-09 2 4.599657728047267e-01 4.599657728236383e-01 1.89117e-11 1.61948e-09 3 -3.828575553581783e-01 -3.828575573342806e-01 1.97610e-09 1.27095e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.462679953115781e-01 3.462679962968869e-01 9.85309e-10 3.18092e-09 2 -2.088295541933763e-02 -2.088295582265057e-02 4.03313e-10 3.06551e-09 3 -1.040151282636899e+00 -1.040151282711026e+00 7.41271e-11 1.87002e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.949283084408104e-01 -2.949283085509234e-01 1.10113e-10 1.70952e-09 2 -1.093409620359337e+00 -1.093409620801359e+00 4.42022e-10 4.46140e-09 3 1.904546074062802e-01 1.904546035901593e-01 3.81612e-09 4.48450e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.053270795297465e+00 -1.053270795634586e+00 3.37121e-10 5.71470e-09 2 9.167948121833938e-01 9.167948136716675e-01 1.48827e-09 5.78644e-09 3 -1.342925667263470e+00 -1.342925667113755e+00 1.49714e-10 9.26930e-11 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.276881111279595e+00 1.276881110870006e+00 4.09589e-10 1.49720e-09 2 -3.354198571688697e+00 -3.354198570810475e+00 8.78222e-10 6.19839e-09 3 3.823720160083716e-01 3.823720154902319e-01 5.18140e-10 1.92704e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.257046644181274e+00 -1.257046643712416e+00 4.68859e-10 1.90986e-09 2 1.355323428390578e+00 1.355323428322898e+00 6.76805e-11 4.34998e-10 3 -1.982536987834141e-01 -1.982536989925097e-01 2.09096e-10 3.37205e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.273244063286359e-01 -4.273244079557065e-01 1.62707e-09 4.12942e-09 2 -1.149880768312820e+00 -1.149880768864955e+00 5.52135e-10 6.85948e-09 3 8.133539425087177e-01 8.133539423897163e-01 1.19001e-10 2.61109e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 5.383312214768954e-03 5.383311851453265e-03 3.63316e-10 3.00775e-09 2 7.736531118649753e-01 7.736531118946208e-01 2.96455e-11 8.21382e-10 3 2.951895973406375e-01 2.951895971149480e-01 2.25689e-10 2.21001e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.533023486593281e-01 1.533023487029932e-01 4.36651e-11 1.20019e-09 2 -9.559197815268691e-01 -9.559197818785420e-01 3.51673e-10 1.31210e-09 3 -2.037352886773897e-01 -2.037352888992293e-01 2.21840e-10 3.58940e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 7.886905588102791e-01 7.886905584588894e-01 3.51390e-10 9.33066e-09 2 6.048817763111958e-01 6.048817761267394e-01 1.84456e-10 8.24594e-10 3 7.212168758647972e-01 7.212168764960807e-01 6.31283e-10 6.75640e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 6.74893e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = V | a0 = 3.86302185059 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 6.023070680657530e-01 6.023070680648236e-01 9.29368e-13 1.52965e-09 2 7.558906962263686e-01 7.558906965381956e-01 3.11827e-10 2.14039e-09 3 9.708207815031173e-01 9.708207813270829e-01 1.76034e-10 3.22632e-09 ----------------------------------------------------------------------------------------------------- 2 V 1 -4.484877948341039e-01 -4.484877954540466e-01 6.19943e-10 6.93209e-09 2 -4.717136317158950e-01 -4.717136320458400e-01 3.29945e-10 3.19345e-09 3 1.052666369688673e+00 1.052666370074898e+00 3.86225e-10 2.76037e-09 ----------------------------------------------------------------------------------------------------- 3 V 1 -3.212101313050704e-01 -3.212101305439531e-01 7.61117e-10 2.11342e-09 2 1.876882790811411e+00 1.876882789668948e+00 1.14246e-09 2.60951e-09 3 -4.674394064577636e-01 -4.674394065395304e-01 8.17668e-11 5.11240e-09 ----------------------------------------------------------------------------------------------------- 4 V 1 1.414839787198886e+00 1.414839787736223e+00 5.37338e-10 8.12028e-09 2 -6.911251936450180e-01 -6.911251933169474e-01 3.28071e-10 1.76271e-09 3 3.928721784711861e-01 3.928721789846329e-01 5.13447e-10 4.56284e-09 ----------------------------------------------------------------------------------------------------- 5 V 1 -2.155884045575783e-01 -2.155884044546977e-01 1.02881e-10 1.85529e-09 2 1.624602313587640e+00 1.624602313527873e+00 5.97675e-11 3.25699e-09 3 1.651707165084371e+00 1.651707165407170e+00 3.22800e-10 3.05858e-09 ----------------------------------------------------------------------------------------------------- 6 V 1 -1.019842850455252e+00 -1.019842850172496e+00 2.82756e-10 1.57746e-09 2 -9.761740144074409e-01 -9.761740142300245e-01 1.77416e-10 2.95262e-09 3 5.161567948015443e-01 5.161567947501233e-01 5.14210e-11 2.07800e-09 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.930655109322858e-01 -5.930655111167734e-01 1.84488e-10 6.86645e-09 2 1.097773123129143e+00 1.097773122615806e+00 5.13337e-10 2.89206e-09 3 -3.309607586601394e-01 -3.309607588741675e-01 2.14028e-10 1.02997e-09 ----------------------------------------------------------------------------------------------------- 8 V 1 -7.109243093445913e-01 -7.109243084283248e-01 9.16267e-10 5.15885e-09 2 8.459546537662085e-01 8.459546539887949e-01 2.22586e-10 3.99133e-10 3 -2.189671366978779e+00 -2.189671366741958e+00 2.36820e-10 3.52333e-09 ----------------------------------------------------------------------------------------------------- 9 V 1 1.542185256621201e+00 1.542185256608845e+00 1.23552e-11 4.77439e-10 2 1.096184250025318e-01 1.096184252544002e-01 2.51868e-10 5.57972e-10 3 1.224776866661676e+00 1.224776866598133e+00 6.35429e-11 2.77814e-09 ----------------------------------------------------------------------------------------------------- 10 V 1 -1.819657345056689e-01 -1.819657346354989e-01 1.29830e-10 2.22388e-09 2 -1.656493514925258e+00 -1.656493515075330e+00 1.50072e-10 1.85717e-09 3 1.552562872458165e+00 1.552562871761281e+00 6.96884e-10 2.48607e-10 ----------------------------------------------------------------------------------------------------- 11 V 1 2.095433585297437e-01 2.095433578145359e-01 7.15208e-10 9.37218e-09 2 4.996716707590075e-01 4.996716712303061e-01 4.71299e-10 3.09263e-09 3 3.323583327915929e-01 3.323583328594396e-01 6.78467e-11 8.78068e-09 ----------------------------------------------------------------------------------------------------- 12 V 1 1.079152582660246e+00 1.079152582932727e+00 2.72480e-10 1.69508e-09 2 -1.443487372658025e+00 -1.443487372641449e+00 1.65759e-11 2.15605e-09 3 -1.005400446118248e-01 -1.005400451827262e-01 5.70901e-10 3.40015e-09 ----------------------------------------------------------------------------------------------------- 13 V 1 -2.433874982415050e+00 -2.433874982326487e+00 8.85629e-11 1.80491e-09 2 5.676035804660489e-01 5.676035799941515e-01 4.71897e-10 1.60060e-09 3 -1.969761701860177e+00 -1.969761701114890e+00 7.45288e-10 1.19402e-09 ----------------------------------------------------------------------------------------------------- 14 V 1 -9.194731154407807e-01 -9.194731158293373e-01 3.88557e-10 6.79073e-10 2 -1.069856994047636e+00 -1.069856994156358e+00 1.08722e-10 2.14374e-09 3 1.435758027079818e+00 1.435758027104362e+00 2.45435e-11 5.86982e-10 ----------------------------------------------------------------------------------------------------- 15 V 1 2.719864730119959e+00 2.719864730602607e+00 4.82649e-10 2.25143e-09 2 1.018661741566054e+00 1.018661741573342e+00 7.28750e-12 6.06050e-09 3 1.860280981931066e+00 1.860280981912398e+00 1.86686e-11 2.47691e-09 ----------------------------------------------------------------------------------------------------- 16 V 1 -4.456402072468730e-01 -4.456402084605408e-01 1.21367e-09 5.20121e-09 2 6.247327317130642e-01 6.247327323187178e-01 6.05654e-10 6.48822e-09 3 -1.333281274090473e-01 -1.333281280277095e-01 6.18662e-10 5.96049e-09 ----------------------------------------------------------------------------------------------------- 17 V 1 1.286727404160035e+00 1.286727404427834e+00 2.67800e-10 2.84134e-09 2 1.537160970410211e+00 1.537160970812501e+00 4.02289e-10 4.99585e-09 3 9.650299518530746e-02 9.650299466515740e-02 5.20150e-10 2.71578e-09 ----------------------------------------------------------------------------------------------------- 18 V 1 -1.030751703620421e+00 -1.030751703749530e+00 1.29110e-10 2.71871e-09 2 -1.377324310004068e+00 -1.377324311637507e+00 1.63344e-09 5.05911e-09 3 -1.292329412623888e+00 -1.292329412409402e+00 2.14487e-10 5.37230e-09 ----------------------------------------------------------------------------------------------------- 19 V 1 -3.955987521207803e-01 -3.955987518697304e-01 2.51050e-10 3.08303e-10 2 1.027950416127697e+00 1.027950417704038e+00 1.57634e-09 9.08749e-09 3 -1.227790756435780e+00 -1.227790755704023e+00 7.31757e-10 3.34957e-09 ----------------------------------------------------------------------------------------------------- 20 V 1 1.255873807093969e+00 1.255873806878222e+00 2.15748e-10 7.55600e-09 2 -5.168441329620562e-01 -5.168441325214321e-01 4.40624e-10 8.84465e-10 3 -1.144751897783701e+00 -1.144751897116155e+00 6.67546e-10 9.81523e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 -6.051449754384592e-01 -6.051449754820780e-01 4.36188e-11 2.19872e-09 2 -1.627564560934484e+00 -1.627564561990667e+00 1.05618e-09 1.16919e-08 3 2.176973039993640e+00 2.176973042257991e+00 2.26435e-09 7.20280e-09 ----------------------------------------------------------------------------------------------------- 22 V 1 1.849319788190801e+00 1.849319787895605e+00 2.95195e-10 6.72270e-10 2 -9.572618140957736e-01 -9.572618142913948e-01 1.95621e-10 6.63340e-10 3 4.339349768302844e-01 4.339349767269142e-01 1.03370e-10 1.64357e-08 * ----------------------------------------------------------------------------------------------------- 23 V 1 -1.589403027686248e+00 -1.589403027449088e+00 2.37160e-10 1.43309e-09 2 1.135019335557292e+00 1.135019335755729e+00 1.98437e-10 2.27588e-09 3 -1.255174086721763e+00 -1.255174086736729e+00 1.49658e-11 2.28504e-09 ----------------------------------------------------------------------------------------------------- 24 V 1 6.528576663700992e-01 6.528576653978374e-01 9.72262e-10 1.03509e-09 2 -2.484479734760424e-01 -2.484479734798019e-01 3.75946e-12 3.99586e-09 3 3.685121768426414e-01 3.685121764100562e-01 4.32585e-10 7.62082e-09 ----------------------------------------------------------------------------------------------------- 25 V 1 1.808709834805349e+00 1.808709834698018e+00 1.07331e-10 4.22441e-09 2 8.374754165597530e-01 8.374754169724460e-01 4.12693e-10 6.91200e-09 3 4.500047991394066e-01 4.500047991983274e-01 5.89209e-11 3.38561e-09 ----------------------------------------------------------------------------------------------------- 26 V 1 -2.319692428489212e+00 -2.319692428325029e+00 1.64184e-10 4.44851e-09 2 -1.465542746228173e+00 -1.465542746227594e+00 5.79536e-13 1.12726e-09 3 -2.070821095218630e+00 -2.070821094642199e+00 5.76431e-10 3.19733e-09 ----------------------------------------------------------------------------------------------------- 27 V 1 -1.118119382132432e+00 -1.118119382166566e+00 3.41336e-11 5.92654e-07 * 2 3.411260337243208e-01 3.411260339028821e-01 1.78561e-10 9.65183e-09 3 -5.138501018826780e-01 -5.138501010345352e-01 8.48143e-10 2.10109e-09 ----------------------------------------------------------------------------------------------------- 28 V 1 1.607008668559073e+00 1.607008668642744e+00 8.36715e-11 2.49575e-09 2 -9.203408608849746e-01 -9.203408606720581e-01 2.12916e-10 3.91455e-10 3 -1.076907494584633e+00 -1.076907494512986e+00 7.16471e-11 1.54121e-09 ----------------------------------------------------------------------------------------------------- 29 V 1 -7.575482667968044e-01 -7.575482700232838e-01 3.22648e-09 3.39970e-09 2 1.293256865437937e+00 1.293256865628480e+00 1.90543e-10 2.11036e-09 3 -4.387793107532754e-01 -4.387793112876612e-01 5.34386e-10 8.08985e-09 ----------------------------------------------------------------------------------------------------- 30 V 1 -1.528619847183453e+00 -1.528619846914331e+00 2.69122e-10 2.19128e-09 2 -1.653300144397965e+00 -1.653300144333136e+00 6.48293e-11 2.35752e-09 3 4.843780750432497e-02 4.843780747695494e-02 2.73700e-11 1.54074e-09 ----------------------------------------------------------------------------------------------------- 31 V 1 -1.057714280497722e+00 -1.057714278276188e+00 2.22153e-09 3.28283e-08 * 2 3.523262953429517e-01 3.523262953502274e-01 7.27574e-12 2.14847e-09 3 -8.328092085897716e-01 -8.328092034625714e-01 5.12720e-09 6.35199e-09 ----------------------------------------------------------------------------------------------------- 32 V 1 1.664275752627673e+00 1.664275753223588e+00 5.95915e-10 3.28156e-09 2 -4.702297958048289e-01 -4.702297957864243e-01 1.84046e-11 1.12636e-09 3 4.805886046050366e-01 4.805886046846125e-01 7.95759e-11 2.40926e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 31, direction = 3: |F_model - F_numer| error = ----------------------- = 6.15651e-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 = Fe V | a0 = 3.49870956232 | (Configuration in file "config-FeV.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.518168679620419e+00 1.518168679565209e+00 5.52092e-11 7.00273e-10 2 1.296276841069300e+00 1.296276841009932e+00 5.93681e-11 6.27741e-09 3 1.687636834245037e+00 1.687636834104001e+00 1.41036e-10 4.18700e-09 ----------------------------------------------------------------------------------------------------- 2 V 1 -8.627877337938946e-01 -8.627877326656053e-01 1.12829e-09 2.90129e-09 2 1.475032149931945e-01 1.475032148986269e-01 9.45676e-11 7.04149e-09 3 -1.513442139313323e+00 -1.513442139477212e+00 1.63888e-10 1.10442e-08 ----------------------------------------------------------------------------------------------------- 3 V 1 -2.346100916057996e+00 -2.346100916542599e+00 4.84603e-10 3.04812e-09 2 -2.155620577359409e+00 -2.155620577474492e+00 1.15083e-10 2.48861e-10 3 -6.713733069942291e+00 -6.713733071746120e+00 1.80383e-09 9.72620e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -2.350185344352197e+00 -2.350185343554263e+00 7.97933e-10 2.43744e-09 2 -1.530497016514411e-02 -1.530497077047751e-02 6.05333e-10 1.01267e-08 3 -3.300533043277468e+00 -3.300533044243856e+00 9.66388e-10 2.31846e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.534479392248854e+00 -1.534479391919575e+00 3.29279e-10 6.63491e-09 2 -1.467931758873000e+00 -1.467931758343261e+00 5.29738e-10 2.39120e-09 3 1.035079781296210e-01 1.035079784100789e-01 2.80458e-10 1.12827e-08 ----------------------------------------------------------------------------------------------------- 6 Fe 1 7.154516345648533e-01 7.154516350130233e-01 4.48170e-10 2.55640e-09 2 1.455247246500959e+00 1.455247245318904e+00 1.18205e-09 1.12795e-08 3 7.947509176671532e-01 7.947509217720774e-01 4.10492e-09 1.12139e-09 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.222714055226100e-01 -5.222714051437873e-01 3.78823e-10 3.26247e-09 2 -1.600417387083950e-01 -1.600417383501476e-01 3.58247e-10 3.01473e-09 3 6.379176946538074e-01 6.379176950476915e-01 3.93884e-10 5.52491e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 -1.014648592819947e+00 -1.014648592676894e+00 1.43054e-10 4.00060e-09 2 1.094332915954244e+00 1.094332918258313e+00 2.30407e-09 7.85686e-09 3 -1.848403411345863e+00 -1.848403411389357e+00 4.34937e-11 6.31386e-09 ----------------------------------------------------------------------------------------------------- 9 V 1 -1.232802921386371e+00 -1.232802921211947e+00 1.74424e-10 7.17834e-09 2 -1.384570249610712e+00 -1.384570248344842e+00 1.26587e-09 6.78187e-09 3 4.865258966838101e-02 4.865258993114818e-02 2.62767e-10 2.22051e-09 ----------------------------------------------------------------------------------------------------- 10 V 1 2.017488801253996e+00 2.017488800145380e+00 1.10862e-09 2.28188e-09 2 1.047852679078601e+00 1.047852679855394e+00 7.76793e-10 1.55659e-08 3 -1.221242278957580e+00 -1.221242279063321e+00 1.05741e-10 2.95794e-08 * ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.690936447449603e+00 2.690936455891168e+00 8.44156e-09 3.07850e-08 * 2 -2.725879502194816e+00 -2.725879501871319e+00 3.23497e-10 6.70572e-09 3 -1.153438885531965e+00 -1.153438884676777e+00 8.55188e-10 1.94484e-08 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -2.759086569041555e+00 -2.759086569276104e+00 2.34549e-10 1.06414e-08 2 2.347579751185801e+00 2.347579750169426e+00 1.01637e-09 4.92095e-09 3 -1.316858137825627e-01 -1.316858128281876e-01 9.54375e-10 6.52426e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.287942573341183e+00 -2.287942575177879e+00 1.83670e-09 1.40975e-08 2 -2.290873954561180e+00 -2.290873956859060e+00 2.29788e-09 4.39596e-09 3 3.937959901043881e-01 3.937959919423460e-01 1.83796e-09 2.60945e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.774806678317519e+00 1.774806678367276e+00 4.97573e-11 3.17094e-09 2 1.428094750661255e+00 1.428094751262157e+00 6.00901e-10 1.49249e-09 3 7.073457243311293e-02 7.073457295817076e-02 5.25058e-10 7.14290e-09 ----------------------------------------------------------------------------------------------------- 15 V 1 1.467596584355068e+00 1.467596584098434e+00 2.56634e-10 2.44462e-08 2 -2.443198902827933e+00 -2.443198902096255e+00 7.31678e-10 5.73312e-10 3 -3.545892299342771e+00 -3.545892299308918e+00 3.38529e-11 1.48153e-08 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -1.660533385767355e+00 -1.660533385518942e+00 2.48413e-10 6.73536e-09 2 1.057129138194432e+00 1.057129135559595e+00 2.63484e-09 7.10488e-09 3 9.780156658627002e-01 9.780156677514599e-01 1.88876e-09 3.41059e-09 ----------------------------------------------------------------------------------------------------- 17 V 1 -2.803864722201583e+00 -2.803864722164708e+00 3.68754e-11 9.24019e-09 2 -2.066669391823251e+00 -2.066669391984054e+00 1.60803e-10 2.73687e-08 * 3 1.854811844396873e+00 1.854811844339429e+00 5.74440e-11 2.11651e-08 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.408154761549014e+00 3.408154760860907e+00 6.88106e-10 4.48274e-09 2 3.536529224894863e+00 3.536529226221381e+00 1.32652e-09 9.37491e-09 3 3.009404162713292e+00 3.009404162897831e+00 1.84539e-10 4.81677e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.503344379281039e+00 -1.503344380316819e+00 1.03578e-09 2.31928e-09 2 -7.321226189341113e-01 -7.321226197194871e-01 7.85376e-10 3.65300e-09 3 -5.067590658355302e-01 -5.067590662222508e-01 3.86721e-10 3.92291e-09 ----------------------------------------------------------------------------------------------------- 20 V 1 2.004896247326373e+00 2.004896248860771e+00 1.53440e-09 7.96186e-09 2 7.060582422807431e-02 7.060582422336688e-02 4.70743e-12 4.75707e-09 3 -9.588198482694841e-01 -9.588198486824775e-01 4.12993e-10 5.18139e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 4.163034832387255e+00 4.163034832411785e+00 2.45297e-11 1.59857e-08 2 -1.140609221266079e+00 -1.140609221279708e+00 1.36293e-11 2.71234e-09 3 3.759713567301345e+00 3.759713570903027e+00 3.60168e-09 1.35757e-08 ----------------------------------------------------------------------------------------------------- 22 V 1 1.616078799356395e+00 1.616078800209090e+00 8.52695e-10 8.62936e-09 2 -3.666641936793439e-01 -3.666641934392388e-01 2.40105e-10 8.27822e-09 3 3.004554823946527e+00 3.004554822068953e+00 1.87757e-09 1.10661e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.056728316898077e+00 -1.056728315308301e+00 1.58978e-09 1.10696e-09 2 7.776558239026328e-01 7.776558241093393e-01 2.06707e-10 2.35867e-09 3 -6.671827235612323e-01 -6.671827254388392e-01 1.87761e-09 3.13915e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.896917314181468e+00 1.896917315314036e+00 1.13257e-09 6.14359e-09 2 1.865589197166951e+00 1.865589196764857e+00 4.02094e-10 2.27399e-09 3 -8.697411267801547e-01 -8.697411272750529e-01 4.94898e-10 3.62539e-09 ----------------------------------------------------------------------------------------------------- 25 V 1 -1.081786570782907e+00 -1.081786568574304e+00 2.20860e-09 4.12373e-09 2 -4.446771482850546e-01 -4.446771453998255e-01 2.88523e-09 3.08849e-09 3 1.709940220725443e+00 1.709940220228363e+00 4.97080e-10 1.61444e-08 ----------------------------------------------------------------------------------------------------- 26 V 1 -2.707491246252175e+00 -2.707491246295012e+00 4.28368e-11 7.86515e-09 2 1.749088132869326e+00 1.749088133906145e+00 1.03682e-09 2.58238e-09 3 -1.523305803989331e+00 -1.523305804564353e+00 5.75022e-10 1.99687e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 6.024671257515020e-01 6.024671247080116e-01 1.04349e-09 1.73297e-09 2 3.411418616271818e-01 3.411418618489453e-01 2.21764e-10 2.44384e-09 3 -2.200057139481140e-01 -2.200057142420254e-01 2.93911e-10 7.66352e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 9.750827460990603e-01 9.750827455966017e-01 5.02459e-10 4.09467e-09 2 -1.964013912865243e-01 -1.964013909828684e-01 3.03656e-10 1.64143e-10 3 -6.557620306093592e-01 -6.557620304647804e-01 1.44579e-10 1.25137e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 -1.075926361493400e+00 -1.075926365090050e+00 3.59665e-09 1.47278e-08 2 -3.636328393729692e+00 -3.636328394394901e+00 6.65208e-10 5.09816e-09 3 1.176653829043764e+00 1.176653822769131e+00 6.27463e-09 1.14034e-08 ----------------------------------------------------------------------------------------------------- 30 V 1 1.505194832875151e+00 1.505194832434444e+00 4.40706e-10 1.66435e-09 2 2.897997381813244e+00 2.897997381736150e+00 7.70939e-11 3.22651e-09 3 1.874966955304032e+00 1.874966955424582e+00 1.20550e-10 4.91847e-09 ----------------------------------------------------------------------------------------------------- 31 V 1 -2.048745031353575e-01 -2.048745045972175e-01 1.46186e-09 6.92917e-09 2 -7.246196572885134e-01 -7.246196497729733e-01 7.51554e-09 5.73173e-09 3 -3.915723602585354e-01 -3.915723601722535e-01 8.62819e-11 1.24783e-09 ----------------------------------------------------------------------------------------------------- 32 V 1 6.485794492888258e-01 6.485794501240307e-01 8.35205e-10 6.22040e-09 2 8.388896864530982e-01 8.388896876005723e-01 1.14747e-09 7.28837e-09 3 4.116461968550087e+00 4.116461969127454e+00 5.77367e-10 3.40891e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 4, direction = 2: |F_model - F_numer| error = ----------------------- = 3.95514e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.74893e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 6.74893e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.