!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 3.6584043502807617 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.826104780545183e-01 1.826104781028730e-01 4.83547e-11 4.28633e-09 2 -8.042880552193712e-02 -8.042880544416194e-02 7.77752e-11 7.17138e-10 3 -3.536362843713694e-01 -3.536362851911188e-01 8.19749e-10 1.61525e-08 * ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.371004047813112e-01 -5.371004048971803e-01 1.15869e-10 1.95923e-09 2 6.470094154311439e-01 6.470094134087667e-01 2.02238e-09 4.32633e-09 3 6.417780678023840e-01 6.417780674295016e-01 3.72882e-10 5.44220e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 5.328796352204848e-01 5.328796369727958e-01 1.75231e-09 3.50056e-09 2 4.344962036333834e-01 4.344962044459605e-01 8.12577e-10 1.18172e-08 * 3 6.481550712598553e-01 6.481550709715520e-01 2.88303e-10 3.98768e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.826576749904998e-01 6.826576746932583e-01 2.97241e-10 1.67279e-09 2 3.911240620475861e-01 3.911240626395984e-01 5.92012e-10 3.25601e-08 * 3 6.467893798333668e-01 6.467893803979433e-01 5.64576e-10 1.34510e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.916510617256979e-01 2.916510612014306e-01 5.24267e-10 1.35047e-09 2 1.825788889419915e-01 1.825788881053388e-01 8.36653e-10 1.81535e-09 3 -6.997792768856508e-02 -6.997792801552397e-02 3.26959e-10 1.91035e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.259771869333806e-01 -7.259771869601055e-01 2.67248e-11 2.71105e-09 2 3.689657058484023e-01 3.689657058887865e-01 4.03842e-11 1.51046e-09 3 7.088686705623884e-01 7.088686707541610e-01 1.91773e-10 4.61175e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.329219491539583e+00 1.329219491407738e+00 1.31845e-10 3.94901e-10 2 -2.187314722031039e+00 -2.187314721963670e+00 6.73683e-11 3.77424e-10 3 -2.985605928286280e+00 -2.985605928898758e+00 6.12478e-10 2.05113e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.529087171684251e+00 -1.529087172109519e+00 4.25268e-10 2.39978e-09 2 -3.024563013609367e-01 -3.024563009948537e-01 3.66083e-10 1.57558e-09 3 -1.094381114016451e+00 -1.094381114363281e+00 3.46830e-10 3.36434e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.724773054307916e-01 1.724773049110230e-01 5.19769e-10 1.97106e-09 2 -1.972738714242948e+00 -1.972738713972756e+00 2.70191e-10 1.95047e-08 * 3 -1.603913338422094e+00 -1.603913338149703e+00 2.72391e-10 1.25653e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -9.661965013235486e-01 -9.661965012699881e-01 5.35605e-11 7.08578e-09 2 9.608081376909566e-01 9.608081373174239e-01 3.73533e-10 1.22683e-08 * 3 -1.214408248530686e+00 -1.214408249094450e+00 5.63765e-10 3.05618e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.657536886926163e-01 -4.657536888875667e-01 1.94950e-10 1.52383e-08 * 2 -1.408357432082312e+00 -1.408357435345102e+00 3.26279e-09 3.81949e-09 3 1.056085891561912e+00 1.056085891678890e+00 1.16978e-10 2.61427e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 2.772449015879050e-01 2.772449019125036e-01 3.24599e-10 3.40519e-09 2 1.788638117077385e+00 1.788638112755550e+00 4.32183e-09 2.29076e-08 * 3 1.671736165443930e+00 1.671736164889118e+00 5.54812e-10 2.83050e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.995725211579921e-01 -8.995725207248874e-01 4.33105e-10 4.39507e-09 2 -1.881293862404953e+00 -1.881293863621549e+00 1.21660e-09 2.62988e-09 3 -2.703835024995069e+00 -2.703835024741922e+00 2.53147e-10 4.12128e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.026585369775026e-01 1.026585366500930e-01 3.27410e-10 2.25072e-09 2 5.370183636944919e-01 5.370183636618276e-01 3.26642e-11 9.26129e-10 3 -2.471958641357574e-02 -2.471958824963388e-02 1.83606e-09 4.18606e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.513751552446995e+00 2.513751550534707e+00 1.91229e-09 6.76176e-09 2 -1.048434013830327e+00 -1.048434013149131e+00 6.81196e-10 5.97113e-09 3 8.851394992206821e-01 8.851394984054263e-01 8.15256e-10 2.94733e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.489830661418715e-01 8.489830657344887e-01 4.07383e-10 4.67561e-09 2 1.761315943801133e+00 1.761315942503912e+00 1.29722e-09 1.41357e-09 3 1.083981625474208e+00 1.083981625751041e+00 2.76833e-10 4.60195e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 6.754500679493710e-01 6.754500685116823e-01 5.62311e-10 4.80694e-09 2 6.219272037988961e-01 6.219272038989907e-01 1.00095e-10 3.38282e-09 3 -1.010583009596180e-01 -1.010582993557209e-01 1.60390e-09 3.13911e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -8.778874877030794e-01 -8.778874856283132e-01 2.07477e-09 2.26748e-09 2 3.344050290589067e-01 3.344050277666873e-01 1.29222e-09 2.49085e-09 3 1.212820097143286e+00 1.212820096670244e+00 4.73042e-10 2.81043e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.153999730289464e-01 2.153999726788387e-01 3.50108e-10 1.64782e-09 2 6.599320963750310e-01 6.599320963052396e-01 6.97914e-11 2.09908e-09 3 -7.656415278260931e-01 -7.656415275739996e-01 2.52093e-10 4.92879e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.915627801583859e-01 7.915627805952544e-01 4.36869e-10 3.34915e-09 2 4.584930213087574e-01 4.584930193995427e-01 1.90921e-09 5.64325e-09 3 -9.780117422397097e-01 -9.780117422884942e-01 4.87845e-11 1.61145e-08 * ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.875037652625817e+00 -1.875037652124514e+00 5.01303e-10 5.00482e-10 2 -2.688235926610913e-02 -2.688235918662866e-02 7.94805e-11 3.22984e-09 3 1.670291683489717e+00 1.670291683401405e+00 8.83114e-11 3.12407e-08 * ----------------------------------------------------------------------------------------------------- 22 Fe 1 3.011126294972688e-01 3.011126295262694e-01 2.90006e-11 3.98000e-09 2 2.224866817784686e+00 2.224866817841725e+00 5.70388e-11 3.79390e-09 3 2.434879325548309e+00 2.434879325946005e+00 3.97696e-10 2.12612e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -5.790017118751823e-01 -5.790017119256198e-01 5.04374e-11 2.10133e-09 2 4.599657728047289e-01 4.599657716591217e-01 1.14561e-09 8.37862e-10 3 -3.828575553581803e-01 -3.828575564309805e-01 1.07280e-09 1.59006e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.462679953115791e-01 3.462679952801591e-01 3.14200e-11 2.67147e-09 2 -2.088295541933879e-02 -2.088295452358832e-02 8.95750e-10 3.26822e-09 3 -1.040151282636903e+00 -1.040151282814754e+00 1.77851e-10 1.43932e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.949283084408042e-01 -2.949283084551758e-01 1.43716e-11 2.20984e-09 2 -1.093409620359338e+00 -1.093409620968941e+00 6.09603e-10 4.19489e-09 3 1.904546074062995e-01 1.904546070668606e-01 3.39439e-10 3.86622e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.053270795297479e+00 -1.053270795908724e+00 6.11245e-10 6.28998e-09 2 9.167948121833925e-01 9.167948124963086e-01 3.12916e-10 2.44679e-09 3 -1.342925667263467e+00 -1.342925667280318e+00 1.68505e-11 1.45404e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.276881111279558e+00 1.276881111125294e+00 1.54264e-10 2.98648e-09 2 -3.354198571688682e+00 -3.354198572600630e+00 9.11949e-10 3.94294e-09 3 3.823720160083647e-01 3.823720149362637e-01 1.07210e-09 8.51634e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.257046644181252e+00 -1.257046644077566e+00 1.03686e-10 3.37635e-09 2 1.355323428390557e+00 1.355323429146628e+00 7.56071e-10 1.85169e-09 3 -1.982536987834194e-01 -1.982536984577244e-01 3.25695e-10 8.96261e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.273244063286347e-01 -4.273244060510202e-01 2.77614e-10 2.80257e-09 2 -1.149880768312823e+00 -1.149880768521702e+00 2.08879e-10 3.50517e-09 3 8.133539425087147e-01 8.133539426380668e-01 1.29352e-10 1.20617e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 5.383312214770536e-03 5.383312279711330e-03 6.49408e-11 2.51513e-09 2 7.736531118649849e-01 7.736531119136236e-01 4.86388e-11 2.73832e-09 3 2.951895973406324e-01 2.951895971743775e-01 1.66255e-10 7.18263e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.533023486593286e-01 1.533023485961385e-01 6.31900e-11 2.43617e-09 2 -9.559197815268783e-01 -9.559197814005598e-01 1.26319e-10 1.72491e-09 3 -2.037352886773764e-01 -2.037352882714709e-01 4.05905e-10 1.08906e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 7.886905588102926e-01 7.886905597778714e-01 9.67579e-10 5.74027e-09 2 6.048817763112068e-01 6.048817762734423e-01 3.77645e-11 1.80193e-09 3 7.212168758648092e-01 7.212168744350799e-01 1.42973e-09 2.77599e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 7.42754e-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 = 3.8630218505859375 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 6.023070680657500e-01 6.023070678692013e-01 1.96549e-10 1.85157e-09 2 7.558906962263600e-01 7.558906963256612e-01 9.93012e-11 5.43983e-08 * 3 9.708207815031066e-01 9.708207822704195e-01 7.67313e-10 7.50759e-09 ----------------------------------------------------------------------------------------------------- 2 V 1 -4.484877948341077e-01 -4.484877949080203e-01 7.39126e-11 4.44459e-09 2 -4.717136317158935e-01 -4.717136317556130e-01 3.97194e-11 6.00532e-09 3 1.052666369688668e+00 1.052666369195746e+00 4.92921e-10 6.96813e-09 ----------------------------------------------------------------------------------------------------- 3 V 1 -3.212101313050798e-01 -3.212101313739674e-01 6.88876e-11 2.02034e-09 2 1.876882790811419e+00 1.876882791360384e+00 5.48966e-10 5.46035e-10 3 -4.674394064577638e-01 -4.674394068438117e-01 3.86048e-10 3.52803e-08 * ----------------------------------------------------------------------------------------------------- 4 V 1 1.414839787198892e+00 1.414839786939859e+00 2.59033e-10 2.10703e-09 2 -6.911251936450118e-01 -6.911251933179389e-01 3.27073e-10 1.17458e-09 3 3.928721784711948e-01 3.928721787163971e-01 2.45202e-10 5.89498e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 -2.155884045575793e-01 -2.155884046948107e-01 1.37231e-10 2.08881e-09 2 1.624602313587634e+00 1.624602313738419e+00 1.50785e-10 2.59704e-09 3 1.651707165084366e+00 1.651707165415192e+00 3.30826e-10 2.00607e-09 ----------------------------------------------------------------------------------------------------- 6 V 1 -1.019842850455249e+00 -1.019842851115434e+00 6.60185e-10 1.54124e-10 2 -9.761740144074437e-01 -9.761740147036806e-01 2.96237e-10 2.27943e-09 3 5.161567948015439e-01 5.161567950321196e-01 2.30576e-10 2.38212e-09 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.930655109322871e-01 -5.930655094937508e-01 1.43854e-09 7.55117e-09 2 1.097773123129144e+00 1.097773123102788e+00 2.63554e-11 1.58742e-09 3 -3.309607586601400e-01 -3.309607586393271e-01 2.08129e-11 3.41556e-08 * ----------------------------------------------------------------------------------------------------- 8 V 1 -7.109243093445815e-01 -7.109243106494911e-01 1.30491e-09 1.78942e-09 2 8.459546537662161e-01 8.459546629038416e-01 9.13763e-09 1.06261e-07 * 3 -2.189671366978783e+00 -2.189671383327497e+00 1.63487e-08 8.07963e-09 ----------------------------------------------------------------------------------------------------- 9 V 1 1.542185256621206e+00 1.542185256456935e+00 1.64271e-10 2.32631e-09 2 1.096184250025316e-01 1.096184250942068e-01 9.16752e-11 1.13123e-09 3 1.224776866661680e+00 1.224776866611565e+00 5.01150e-11 5.04345e-10 ----------------------------------------------------------------------------------------------------- 10 V 1 -1.819657345056735e-01 -1.819657343307039e-01 1.74970e-10 2.01524e-09 2 -1.656493514925261e+00 -1.656493514454949e+00 4.70312e-10 1.87284e-09 3 1.552562872458173e+00 1.552562872718679e+00 2.60506e-10 1.93514e-09 ----------------------------------------------------------------------------------------------------- 11 V 1 2.095433585297298e-01 2.095433576537788e-01 8.75951e-10 2.89566e-09 2 4.996716707590227e-01 4.996716704535191e-01 3.05504e-10 2.05012e-09 3 3.323583327915899e-01 3.323583319479369e-01 8.43653e-10 2.90318e-09 ----------------------------------------------------------------------------------------------------- 12 V 1 1.079152582660249e+00 1.079152582517326e+00 1.42923e-10 1.97567e-09 2 -1.443487372658030e+00 -1.443487372472418e+00 1.85611e-10 1.74719e-09 3 -1.005400446118306e-01 -1.005400449791411e-01 3.67311e-10 2.47542e-09 ----------------------------------------------------------------------------------------------------- 13 V 1 -2.433874982415060e+00 -2.433874982124056e+00 2.91005e-10 5.13844e-09 2 5.676035804660415e-01 5.676035803774417e-01 8.85998e-11 4.49758e-09 3 -1.969761701860193e+00 -1.969761701901057e+00 4.08633e-11 1.78317e-09 ----------------------------------------------------------------------------------------------------- 14 V 1 -9.194731154407790e-01 -9.194731157483907e-01 3.07612e-10 1.12308e-09 2 -1.069856994047636e+00 -1.069856993766584e+00 2.81052e-10 2.34447e-09 3 1.435758027079817e+00 1.435758026483833e+00 5.95984e-10 2.01747e-09 ----------------------------------------------------------------------------------------------------- 15 V 1 2.719864730119964e+00 2.719864730542029e+00 4.22065e-10 4.98137e-09 2 1.018661741566043e+00 1.018661741824025e+00 2.57982e-10 2.42356e-09 3 1.860280981931067e+00 1.860280982191062e+00 2.59996e-10 1.63112e-09 ----------------------------------------------------------------------------------------------------- 16 V 1 -4.456402072468776e-01 -4.456402072879669e-01 4.10893e-11 5.59763e-09 2 6.247327317130776e-01 6.247327309604989e-01 7.52579e-10 5.15602e-09 3 -1.333281274090404e-01 -1.333281274972863e-01 8.82460e-11 1.72498e-09 ----------------------------------------------------------------------------------------------------- 17 V 1 1.286727404160036e+00 1.286727403758440e+00 4.01596e-10 1.12900e-09 2 1.537160970410211e+00 1.537160970041239e+00 3.68972e-10 6.02301e-09 3 9.650299518530780e-02 9.650299518024427e-02 5.06353e-12 2.79616e-09 ----------------------------------------------------------------------------------------------------- 18 V 1 -1.030751703620420e+00 -1.030751703981929e+00 3.61509e-10 3.66568e-09 2 -1.377324310004077e+00 -1.377324309836528e+00 1.67549e-10 7.27767e-08 * 3 -1.292329412623899e+00 -1.292329410446879e+00 2.17702e-09 9.14423e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -3.955987521207729e-01 -3.955987504208832e-01 1.69989e-09 4.49307e-09 2 1.027950416127691e+00 1.027950421228985e+00 5.10129e-09 7.29460e-09 3 -1.227790756435782e+00 -1.227790757036486e+00 6.00704e-10 5.23633e-09 ----------------------------------------------------------------------------------------------------- 20 V 1 1.255873807093965e+00 1.255873810203278e+00 3.10931e-09 7.63824e-09 2 -5.168441329620568e-01 -5.168441330297014e-01 6.76447e-11 3.28003e-09 3 -1.144751897783697e+00 -1.144751898133762e+00 3.50065e-10 1.13274e-09 ----------------------------------------------------------------------------------------------------- 21 V 1 -6.051449754384762e-01 -6.051449754930812e-01 5.46050e-11 9.51386e-10 2 -1.627564560934528e+00 -1.627564560108374e+00 8.26154e-10 3.58939e-09 3 2.176973039993642e+00 2.176973041244148e+00 1.25051e-09 3.66298e-09 ----------------------------------------------------------------------------------------------------- 22 V 1 1.849319788190857e+00 1.849319788066646e+00 1.24211e-10 3.20908e-09 2 -9.572618140957629e-01 -9.572618141544885e-01 5.87256e-11 1.47247e-09 3 4.339349768302843e-01 4.339349752647576e-01 1.56553e-09 7.04140e-09 ----------------------------------------------------------------------------------------------------- 23 V 1 -1.589403027686254e+00 -1.589403029758344e+00 2.07209e-09 8.74679e-10 2 1.135019335557296e+00 1.135019335088564e+00 4.68732e-10 3.24348e-09 3 -1.255174086721765e+00 -1.255174086908413e+00 1.86648e-10 3.24662e-09 ----------------------------------------------------------------------------------------------------- 24 V 1 6.528576663700872e-01 6.528576662999297e-01 7.01575e-11 1.87607e-09 2 -2.484479734760393e-01 -2.484479730733471e-01 4.02692e-10 7.37821e-10 3 3.685121768426670e-01 3.685121772185296e-01 3.75863e-10 2.11916e-09 ----------------------------------------------------------------------------------------------------- 25 V 1 1.808709834805349e+00 1.808709834770667e+00 3.46820e-11 1.90355e-09 2 8.374754165597581e-01 8.374754166112495e-01 5.14914e-11 5.83296e-10 3 4.500047991394063e-01 4.500047989083481e-01 2.31058e-10 2.70665e-09 ----------------------------------------------------------------------------------------------------- 26 V 1 -2.319692428489227e+00 -2.319692429499026e+00 1.00980e-09 5.27824e-09 2 -1.465542746228170e+00 -1.465542745722473e+00 5.05697e-10 2.21226e-09 3 -2.070821095218641e+00 -2.070821095448393e+00 2.29752e-10 2.69978e-09 ----------------------------------------------------------------------------------------------------- 27 V 1 -1.118119382132429e+00 -1.118119381757171e+00 3.75258e-10 6.31633e-09 2 3.411260337243170e-01 3.411260342596295e-01 5.35312e-10 1.80197e-09 3 -5.138501018826628e-01 -5.138501017697459e-01 1.12917e-10 1.59342e-09 ----------------------------------------------------------------------------------------------------- 28 V 1 1.607008668559069e+00 1.607008669455164e+00 8.96095e-10 1.86819e-09 2 -9.203408608849697e-01 -9.203408609452595e-01 6.02898e-11 6.18292e-09 3 -1.076907494584639e+00 -1.076907494948596e+00 3.63957e-10 1.87443e-09 ----------------------------------------------------------------------------------------------------- 29 V 1 -7.575482667968170e-01 -7.575482698795546e-01 3.08274e-09 7.91894e-09 2 1.293256865437952e+00 1.293256866830202e+00 1.39225e-09 3.59168e-09 3 -4.387793107532845e-01 -4.387793110516369e-01 2.98352e-10 4.17954e-09 ----------------------------------------------------------------------------------------------------- 30 V 1 -1.528619847183449e+00 -1.528619847188370e+00 4.92095e-12 1.44172e-09 2 -1.653300144397960e+00 -1.653300144509493e+00 1.11533e-10 2.52334e-09 3 4.843780750432947e-02 4.843780729275741e-02 2.11572e-10 1.59740e-09 ----------------------------------------------------------------------------------------------------- 31 V 1 -1.057714280497714e+00 -1.057714278326560e+00 2.17115e-09 7.59779e-09 2 3.523262953429480e-01 3.523262958203636e-01 4.77416e-10 1.37562e-09 3 -8.328092085897697e-01 -8.328092048470926e-01 3.74268e-09 5.84199e-09 ----------------------------------------------------------------------------------------------------- 32 V 1 1.664275752627680e+00 1.664275751053798e+00 1.57388e-09 4.01636e-09 2 -4.702297958048218e-01 -4.702297962696865e-01 4.64865e-10 5.21484e-09 3 4.805886046050485e-01 4.805886051103322e-01 5.05284e-10 4.56680e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 8, direction = 3: |F_model - F_numer| error = ----------------------- = 7.46629e-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 = 3.5913315257816065 | (Configuration in file "config-FeV.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 -5.419189826386505e-01 -5.419189836762587e-01 1.03761e-09 3.10470e-08 2 -4.939918076534094e-01 -4.939918073115661e-01 3.41843e-10 2.53556e-09 3 -6.302614916608879e-02 -6.302613685552200e-02 1.23106e-08 2.35123e-08 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.373555491556161e+00 1.373555492429581e+00 8.73420e-10 3.61959e-09 2 1.411664869626928e+00 1.411664868472703e+00 1.15422e-09 4.36236e-09 3 1.220971882213362e-01 1.220971879901637e-01 2.31173e-10 2.00069e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -5.371386481660811e-01 -5.371386576743645e-01 9.50828e-09 2.03449e-08 2 4.792013187081363e-01 4.792013190470358e-01 3.38900e-10 2.73215e-09 3 1.075450767205252e+00 1.075450757658981e+00 9.54627e-09 1.44495e-08 ----------------------------------------------------------------------------------------------------- 4 V 1 -6.572254319410216e-01 -6.572254307526932e-01 1.18833e-09 9.80910e-09 2 -4.905650958348958e-01 -4.905650958945634e-01 5.96677e-11 4.71869e-09 3 4.564476189416674e-01 4.564476194267880e-01 4.85121e-10 2.56437e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -4.177489991145192e-01 -4.177489999920788e-01 8.77560e-10 1.62570e-09 2 -3.251233167194585e-01 -3.251233156677692e-01 1.05169e-09 1.22961e-09 3 -7.566488375368526e-01 -7.566488363768769e-01 1.15998e-09 8.06791e-09 ----------------------------------------------------------------------------------------------------- 6 V 1 -3.338998382238804e-01 -3.338998379668591e-01 2.57021e-10 2.39334e-09 2 4.205386008679813e-01 4.205386008986031e-01 3.06218e-11 4.42412e-09 3 1.195211838522250e+00 1.195211837852086e+00 6.70164e-10 1.80363e-08 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -6.115888502469434e-01 -6.115888524033100e-01 2.15637e-09 4.51838e-09 2 1.447734360463661e+00 1.447734362728098e+00 2.26444e-09 3.10998e-09 3 8.312766754462274e-01 8.312766750728007e-01 3.73427e-10 1.03997e-09 ----------------------------------------------------------------------------------------------------- 8 V 1 2.220830840754115e-01 2.220830860055683e-01 1.93016e-09 1.96082e-08 2 6.571702898599939e-01 6.571702934897564e-01 3.62976e-09 1.49242e-08 3 1.068491097470739e+00 1.068491102690670e+00 5.21993e-09 2.00333e-08 ----------------------------------------------------------------------------------------------------- 9 Fe 1 7.907088404063618e-01 7.907088399349880e-01 4.71374e-10 1.28516e-07 * 2 8.005533268373961e-02 8.005534011024415e-02 7.42650e-09 8.57576e-09 3 5.469520083851559e-01 5.469520093686491e-01 9.83493e-10 2.31761e-09 ----------------------------------------------------------------------------------------------------- 10 V 1 -1.550264482412390e+00 -1.550264492064108e+00 9.65172e-09 9.57606e-09 2 9.512914120586529e-01 9.512914087533686e-01 3.30528e-09 5.30324e-09 3 -1.285581062122493e+00 -1.285581062242581e+00 1.20088e-10 4.19195e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.042354371721344e+00 2.042354371928730e+00 2.07386e-10 1.48191e-08 2 -1.317523529216390e+00 -1.317523530026309e+00 8.09919e-10 9.78663e-09 3 8.418415637784322e-01 8.418415638318500e-01 5.34178e-11 1.47604e-08 ----------------------------------------------------------------------------------------------------- 12 V 1 -5.120153602933775e-01 -5.120153604191421e-01 1.25765e-10 4.58998e-09 2 9.225672742253799e-01 9.225672741685584e-01 5.68214e-11 2.60266e-09 3 1.836282269085014e-01 1.836282267297217e-01 1.78780e-10 9.58007e-08 * ----------------------------------------------------------------------------------------------------- 13 V 1 2.380721523594659e+00 2.380721523517698e+00 7.69611e-11 6.45834e-09 2 -1.186270606448086e+00 -1.186270606546484e+00 9.83984e-11 2.57679e-08 3 -3.724765747108429e-01 -3.724765741692919e-01 5.41551e-10 3.87395e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -1.281220346189454e+00 -1.281220346302270e+00 1.12816e-10 4.41155e-09 2 -1.140729792769346e+00 -1.140729792781061e+00 1.17149e-11 9.37312e-10 3 7.153224400226013e-01 7.153224399719713e-01 5.06299e-11 2.25819e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -7.890775386359160e-01 -7.890775395298338e-01 8.93918e-10 5.76907e-09 2 -7.905349680903488e-01 -7.905349654222626e-01 2.66809e-09 1.88439e-08 3 -1.088400196808424e+00 -1.088400197608799e+00 8.00374e-10 5.74027e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 3.714138262758923e-01 3.714138265241238e-01 2.48232e-10 5.21591e-09 2 1.036373572461395e+00 1.036373571697900e+00 7.63495e-10 1.83273e-08 3 5.352594265076681e-01 5.352594253909309e-01 1.11674e-09 5.23889e-09 ----------------------------------------------------------------------------------------------------- 17 V 1 -1.038333804594572e+00 -1.038333806570252e+00 1.97568e-09 6.21154e-09 2 -4.156319747794499e-01 -4.156319784686526e-01 3.68920e-09 1.10135e-08 3 -1.664654033019692e+00 -1.664654033036701e+00 1.70093e-11 4.03459e-09 ----------------------------------------------------------------------------------------------------- 18 V 1 -6.662761647041051e-01 -6.662761647594037e-01 5.52985e-11 1.41560e-09 2 5.037084371164752e-01 5.037084374495046e-01 3.33029e-10 4.63009e-09 3 -4.264656336971545e+00 -4.264656339523817e+00 2.55227e-09 6.11835e-09 ----------------------------------------------------------------------------------------------------- 19 V 1 1.388417783229797e+00 1.388417782991130e+00 2.38668e-10 4.09419e-09 2 -1.288810568784555e+00 -1.288810568204548e+00 5.80007e-10 5.73473e-08 * 3 2.069094390409667e+00 2.069094390743002e+00 3.33336e-10 2.27228e-09 ----------------------------------------------------------------------------------------------------- 20 V 1 -7.150985958005229e-01 -7.150985952185038e-01 5.82019e-10 7.04802e-10 2 -8.134859755645621e-02 -8.134859738303279e-02 1.73423e-10 5.43196e-09 3 -8.455930431517614e-02 -8.455930400440893e-02 3.10767e-10 3.81409e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 3.063239710688374e-01 3.063239704116363e-01 6.57201e-10 2.59250e-09 2 1.553121718777970e+00 1.553121717804934e+00 9.73036e-10 2.67510e-09 3 3.210772465314466e-01 3.210772443854511e-01 2.14600e-09 2.10341e-09 ----------------------------------------------------------------------------------------------------- 22 V 1 -5.972036220707363e-01 -5.972036211143668e-01 9.56370e-10 5.66359e-09 2 -9.132367802691708e-01 -9.132367793754296e-01 8.93741e-10 2.71118e-09 3 -2.887426718554469e-01 -2.887426727174034e-01 8.61957e-10 8.44250e-09 ----------------------------------------------------------------------------------------------------- 23 V 1 -3.318563705924764e-01 -3.318563709762317e-01 3.83755e-10 3.82068e-09 2 1.006135126197192e+00 1.006135125938413e+00 2.58779e-10 3.33171e-09 3 -8.815551046951596e-01 -8.815551048927186e-01 1.97559e-10 5.38126e-09 ----------------------------------------------------------------------------------------------------- 24 V 1 2.162568802026718e+00 2.162568800747903e+00 1.27881e-09 1.87900e-09 2 -2.107651452029269e-01 -2.107651467711756e-01 1.56825e-09 1.41848e-08 3 1.340362867097906e+00 1.340362872266342e+00 5.16844e-09 2.75590e-08 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.666434445102990e+00 -1.666434443959117e+00 1.14387e-09 1.65031e-09 2 -1.066145929713567e+00 -1.066145928345299e+00 1.36827e-09 8.75591e-09 3 -5.805275387808756e-01 -5.805275390541973e-01 2.73322e-10 1.31931e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 1.081720124843987e-01 1.081720207907382e-01 8.30634e-09 1.85047e-08 2 1.098569779975394e+00 1.098569779891961e+00 8.34333e-11 1.05450e-09 3 -1.163773327471447e+00 -1.163773327584167e+00 1.12720e-10 1.51985e-08 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.135151393793109e+00 1.135151393490868e+00 3.02240e-10 6.94245e-09 2 1.501416269202242e+00 1.501416270032665e+00 8.30423e-10 4.31345e-09 3 2.308662144546515e+00 2.308662144110002e+00 4.36513e-10 3.19420e-09 ----------------------------------------------------------------------------------------------------- 28 V 1 7.583259818099090e-01 7.583259812077014e-01 6.02208e-10 1.39055e-08 2 -9.696529695245861e-01 -9.696529693833247e-01 1.41261e-10 2.07553e-08 3 -6.708041357221584e-01 -6.708041349332962e-01 7.88862e-10 4.51094e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -6.422045198676980e-01 -6.422045192761160e-01 5.91582e-10 5.77812e-08 * 2 -7.999129439200283e-01 -7.999129438880238e-01 3.20045e-11 2.04034e-08 3 -6.154310426434972e-02 -6.154309877932291e-02 5.48503e-09 2.24429e-08 ----------------------------------------------------------------------------------------------------- 30 Fe 1 2.918191859267317e-01 2.918191861939585e-01 2.67227e-10 1.90309e-08 2 -2.130464016398451e-01 -2.130464023709107e-01 7.31066e-10 3.44103e-08 3 6.559305115377515e-01 6.559305092817134e-01 2.25604e-09 3.28379e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -6.085572032467035e-01 -6.085572021404997e-01 1.10620e-09 1.39957e-09 2 1.403860696276268e-01 1.403860699581327e-01 3.30506e-10 1.49176e-09 3 -7.883655340877943e-01 -7.883655348927554e-01 8.04961e-10 1.63780e-09 ----------------------------------------------------------------------------------------------------- 32 V 1 1.664469358727081e-01 1.664469361267471e-01 2.54039e-10 3.24230e-08 2 -1.506644003730248e+00 -1.506644002570889e+00 1.15936e-09 8.03937e-09 3 -2.517921000047704e-01 -2.517920978188749e-01 2.18590e-09 5.63413e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 1, direction = 3: |F_model - F_numer| error = ----------------------- = 1.95325e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.95325e-07 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 1.95325e-07 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.