!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 Supported species : Fe P 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 = P | a0 = 4.698099136352539 | (Configuration in file "config-P.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 1.002729286875428e-01 1.002729286258395e-01 6.17032e-11 4.83540e-10 2 -4.076561697962454e-02 -4.076561689053947e-02 8.90851e-11 5.31043e-10 3 2.506164070015653e-02 2.506164063073919e-02 6.94173e-11 4.86740e-10 ----------------------------------------------------------------------------------------------------- 2 P 1 -5.714703733418068e-01 -5.714703734387270e-01 9.69201e-11 3.26636e-10 2 2.377709224284426e-01 2.377709225745942e-01 1.46152e-10 3.91770e-10 3 4.504173591443542e-01 4.504173590687970e-01 7.55571e-11 2.17070e-10 ----------------------------------------------------------------------------------------------------- 3 P 1 -4.509170889076324e-01 -4.509170890433039e-01 1.35671e-10 3.37163e-10 2 3.536800728164398e-01 3.536800723581798e-01 4.58260e-10 1.45057e-10 3 -1.216878643558173e-01 -1.216878640946068e-01 2.61211e-10 3.35345e-10 ----------------------------------------------------------------------------------------------------- 4 P 1 5.697045806688419e-01 5.697045807111080e-01 4.22661e-11 8.12162e-10 2 1.215201089131300e-01 1.215201087282371e-01 1.84893e-10 7.93596e-10 3 2.748321442498313e-01 2.748321444076235e-01 1.57792e-10 8.99901e-10 ----------------------------------------------------------------------------------------------------- 5 P 1 1.257042828760277e-01 1.257042829353830e-01 5.93553e-11 5.52329e-10 2 7.379087511631727e-02 7.379087500083326e-02 1.15484e-10 8.18037e-10 3 4.932540672180029e-01 4.932540672809761e-01 6.29732e-11 2.45481e-10 ----------------------------------------------------------------------------------------------------- 6 P 1 -2.472515595811076e-01 -2.472515594039835e-01 1.77124e-10 1.15500e-09 2 1.193247287420116e-01 1.193247291829542e-01 4.40943e-10 3.06342e-10 3 -4.848382638207736e-01 -4.848382637173191e-01 1.03454e-10 2.71454e-10 ----------------------------------------------------------------------------------------------------- 7 P 1 -2.726644619749341e-01 -2.726644619183569e-01 5.65772e-11 1.85477e-09 2 -1.313736765886720e-01 -1.313736767258490e-01 1.37177e-10 3.34114e-10 3 3.900278567808657e-01 3.900278566416827e-01 1.39183e-10 1.12149e-09 ----------------------------------------------------------------------------------------------------- 8 P 1 -4.197972060691639e-01 -4.197972058722257e-01 1.96938e-10 6.70310e-10 2 6.762461373264179e-01 6.762461370630247e-01 2.63393e-10 1.06947e-09 3 -1.600789577709082e+00 -1.600789577665089e+00 4.39930e-11 8.24852e-10 ----------------------------------------------------------------------------------------------------- 9 P 1 5.207377110559387e-01 5.207377110872132e-01 3.12745e-11 5.86529e-11 2 -2.270759391068360e-02 -2.270759402534297e-02 1.14659e-10 1.03181e-09 3 5.435893841178007e-01 5.435893841703023e-01 5.25017e-11 6.78616e-10 ----------------------------------------------------------------------------------------------------- 10 P 1 1.195363925459483e-01 1.195363927439050e-01 1.97957e-10 1.37511e-09 2 -5.272796262179001e-01 -5.272796260880996e-01 1.29801e-10 5.40319e-10 3 4.396022259144360e-01 4.396022257680173e-01 1.46419e-10 9.02819e-10 ----------------------------------------------------------------------------------------------------- 11 P 1 5.581359554020471e-01 5.581359552708819e-01 1.31165e-10 4.29065e-10 2 1.777675169481336e-01 1.777675171502303e-01 2.02097e-10 2.89719e-09 3 -2.689234971310994e-01 -2.689234967782119e-01 3.52887e-10 1.84866e-09 ----------------------------------------------------------------------------------------------------- 12 P 1 2.131581846452252e-01 2.131581849241733e-01 2.78948e-10 8.62968e-10 2 -3.849702248576793e-01 -3.849702245517791e-01 3.05900e-10 6.25631e-10 3 7.330278413863653e-02 7.330278429914994e-02 1.60513e-10 1.14684e-08 * ----------------------------------------------------------------------------------------------------- 13 P 1 -3.969540254000971e-01 -3.969540253820772e-01 1.80199e-11 8.21974e-10 2 7.936965536526162e-02 7.936965521347114e-02 1.51790e-10 1.70814e-09 3 -5.578424755641953e-01 -5.578424755922428e-01 2.80475e-11 1.04697e-10 ----------------------------------------------------------------------------------------------------- 14 P 1 4.561176633120138e-02 4.561176608426171e-02 2.46940e-10 1.05786e-09 2 -3.572587058344129e-01 -3.572587056659773e-01 1.68436e-10 7.70401e-10 3 1.099715674932604e-02 1.099715681777746e-02 6.84514e-11 2.92359e-11 ----------------------------------------------------------------------------------------------------- 15 P 1 1.067176056315743e+00 1.067176056400230e+00 8.44871e-11 4.47558e-10 2 5.497927438213124e-01 5.497927435773938e-01 2.43919e-10 4.79241e-10 3 4.862539609004773e-01 4.862539609110796e-01 1.06022e-11 1.28455e-09 ----------------------------------------------------------------------------------------------------- 16 P 1 -7.551453550505284e-01 -7.551453551978486e-01 1.47320e-10 8.37592e-10 2 2.893041970611006e-01 2.893041972267540e-01 1.65653e-10 6.47982e-10 3 7.697368879249356e-01 7.697368878088767e-01 1.16059e-10 1.61789e-10 ----------------------------------------------------------------------------------------------------- 17 P 1 5.897535624618898e-01 5.897535630148447e-01 5.52955e-10 9.93965e-10 2 4.990553626562030e-01 4.990553627145978e-01 5.83947e-11 5.59011e-10 3 -1.124270678180076e-01 -1.124270678901990e-01 7.21914e-11 1.07116e-09 ----------------------------------------------------------------------------------------------------- 18 P 1 -5.222020965494667e-01 -5.222020968150705e-01 2.65604e-10 1.15714e-09 2 -4.101561716271844e-01 -4.101561725862921e-01 9.59108e-10 2.17442e-10 3 -3.646395788307824e-01 -3.646395788849319e-01 5.41495e-11 7.84990e-10 ----------------------------------------------------------------------------------------------------- 19 P 1 -6.673117152103726e-01 -6.673117155735738e-01 3.63201e-10 6.03604e-10 2 -6.596374613321000e-02 -6.596374614643007e-02 1.32201e-11 9.65957e-10 3 -4.518100031197453e-01 -4.518100031611746e-01 4.14293e-11 5.96193e-10 ----------------------------------------------------------------------------------------------------- 20 P 1 4.465290781855707e-01 4.465290787561805e-01 5.70610e-10 9.53016e-10 2 4.554855426112978e-02 4.554855449430630e-02 2.33177e-10 1.12347e-09 3 -3.320191749881279e-01 -3.320191749630111e-01 2.51168e-11 1.13067e-09 ----------------------------------------------------------------------------------------------------- 21 P 1 -3.051078199120336e-01 -3.051078200032651e-01 9.12315e-11 2.24869e-09 2 -1.819043581580017e+00 -1.819043581522247e+00 5.77698e-11 1.32142e-09 3 9.749079406779053e-01 9.749079407450916e-01 6.71863e-11 5.25648e-09 * ----------------------------------------------------------------------------------------------------- 22 P 1 1.716897757804584e+00 1.716897757361536e+00 4.43048e-10 1.83727e-09 2 -3.881799390804009e-01 -3.881799388367557e-01 2.43645e-10 9.40550e-10 3 -1.820173659974653e-01 -1.820173662749780e-01 2.77513e-10 2.93949e-10 ----------------------------------------------------------------------------------------------------- 23 P 1 -5.286041487813201e-01 -5.286041488871362e-01 1.05816e-10 5.47155e-10 2 4.975552606926882e-01 4.975552608235739e-01 1.30886e-10 5.79897e-10 3 -5.265653679156688e-01 -5.265653681535277e-01 2.37859e-10 7.35037e-10 ----------------------------------------------------------------------------------------------------- 24 P 1 4.223366113577060e-01 4.223366110625155e-01 2.95191e-10 3.70551e-09 * 2 5.891938456882632e-01 5.891938454772506e-01 2.11013e-10 1.84439e-10 3 9.845508216269436e-01 9.845508214388485e-01 1.88095e-10 2.34137e-10 ----------------------------------------------------------------------------------------------------- 25 P 1 5.244572275338534e-01 5.244572280150903e-01 4.81237e-10 1.10605e-09 2 -7.952491281688638e-02 -7.952491292812178e-02 1.11235e-10 4.34889e-09 * 3 3.145541252948238e-01 3.145541259459015e-01 6.51078e-10 3.76729e-10 ----------------------------------------------------------------------------------------------------- 26 P 1 -7.291092020575296e-01 -7.291092028699843e-01 8.12455e-10 5.75740e-10 2 -5.138863120486242e-01 -5.138863116846270e-01 3.63997e-10 1.07411e-09 3 -1.058055777003454e+00 -1.058055777244848e+00 2.41394e-10 4.39405e-10 ----------------------------------------------------------------------------------------------------- 27 P 1 -6.079975576276960e-01 -6.079975576444278e-01 1.67317e-11 2.65968e-09 2 -7.841672488957049e-02 -7.841672471341599e-02 1.76155e-10 2.50177e-10 3 -2.506923438723630e-01 -2.506923439274570e-01 5.50940e-11 5.01103e-10 ----------------------------------------------------------------------------------------------------- 28 P 1 3.122363776055018e-01 3.122363772664103e-01 3.39091e-10 5.51757e-10 2 -4.169149099646305e-01 -4.169149099323813e-01 3.22491e-11 6.87317e-10 3 -3.001795953166888e-01 -3.001795953373306e-01 2.06418e-11 7.40830e-11 ----------------------------------------------------------------------------------------------------- 29 P 1 -8.378481665973168e-01 -8.378481665480829e-01 4.92338e-11 6.86701e-10 2 1.400183002156015e+00 1.400183002366877e+00 2.10862e-10 1.21081e-09 3 3.272278916185086e-01 3.272278920566090e-01 4.38100e-10 1.76968e-09 ----------------------------------------------------------------------------------------------------- 30 P 1 -6.396979145485002e-01 -6.396979145373852e-01 1.11150e-11 2.70961e-09 2 -6.915245203296546e-01 -6.915245202033198e-01 1.26335e-10 8.26251e-10 3 1.773046282985266e-02 1.773046283324091e-02 3.38825e-12 8.73664e-10 ----------------------------------------------------------------------------------------------------- 31 P 1 -4.667214033213893e-01 -4.667214037971594e-01 4.75770e-10 2.73485e-09 2 3.466621839934303e-01 3.466621839802875e-01 1.31428e-11 5.52481e-10 3 -2.743833911628125e-01 -2.743833911877902e-01 2.49777e-11 2.69357e-10 ----------------------------------------------------------------------------------------------------- 32 P 1 1.086551621453273e+00 1.086551621408074e+00 4.51990e-11 1.15565e-09 2 -1.287989051271452e-01 -1.287989052025285e-01 7.53834e-11 1.49161e-09 3 3.108246347192266e-01 3.108246346818251e-01 3.74014e-11 3.37963e-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 = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 6.22447e-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 P | a0 = 3.9623356625899757 | (Configuration in file "config-FeP.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 -1.814220330733068e+00 -1.814220330656458e+00 7.66101e-11 3.33155e-09 2 -2.222706240888214e+00 -2.222706241056965e+00 1.68750e-10 3.76745e-09 3 -1.986874258835776e+00 -1.986874259381840e+00 5.46063e-10 1.52147e-09 ----------------------------------------------------------------------------------------------------- 2 P 1 1.759920653627086e+00 1.759920653515236e+00 1.11850e-10 1.42651e-09 2 2.715686296983644e+00 2.715686296487799e+00 4.95845e-10 1.94110e-09 3 -3.335066413394652e+00 -3.335066412891871e+00 5.02781e-10 3.70056e-09 ----------------------------------------------------------------------------------------------------- 3 P 1 2.206864482130778e+00 2.206864482780064e+00 6.49286e-10 3.22934e-09 2 -4.791283599801928e+00 -4.791283599600349e+00 2.01579e-10 1.20352e-09 3 -1.544625338248997e+00 -1.544625340556294e+00 2.30730e-09 3.47009e-09 ----------------------------------------------------------------------------------------------------- 4 P 1 -3.608855242920825e+00 -3.608855243434954e+00 5.14129e-10 2.26692e-10 2 2.968962953458192e+00 2.968962954449636e+00 9.91444e-10 1.32153e-09 3 -1.136296757322327e+00 -1.136296757001169e+00 3.21159e-10 2.58531e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.927977273821126e-01 -1.927977266276076e-01 7.54505e-10 2.42661e-09 2 1.635120549291140e+00 1.635120549216302e+00 7.48386e-11 8.46748e-08 * 3 1.685104837628346e+00 1.685104831998977e+00 5.62937e-09 6.50135e-09 ----------------------------------------------------------------------------------------------------- 6 P 1 2.925609806779605e+00 2.925609806573234e+00 2.06370e-10 1.55556e-09 2 -2.745739728061725e+00 -2.745739728174344e+00 1.12619e-10 4.37037e-11 3 -1.320525020988698e+00 -1.320525020986403e+00 2.29505e-12 9.74097e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.626169423552193e+00 -1.626169423101816e+00 4.50377e-10 1.85202e-09 2 7.458077769507098e-01 7.458077767725194e-01 1.78190e-10 2.24185e-09 3 -2.442247661282104e-02 -2.442246973446639e-02 6.87835e-09 8.59206e-09 ----------------------------------------------------------------------------------------------------- 8 P 1 5.714485809328200e-01 5.714485810617040e-01 1.28884e-10 4.43570e-09 2 -1.262985611152451e-01 -1.262985623479379e-01 1.23269e-09 4.23090e-09 3 -1.888790476950448e+00 -1.888790477327044e+00 3.76596e-10 6.35723e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.285423355036903e+00 1.285423355247348e+00 2.10445e-10 5.03620e-09 2 -5.697763980165259e-01 -5.697763985226681e-01 5.06142e-10 2.51641e-09 3 1.190339528823891e+00 1.190339528522718e+00 3.01172e-10 6.90640e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -3.259615830639622e-01 -3.259615827767319e-01 2.87230e-10 2.54768e-10 2 -1.427610697747873e+00 -1.427610696402934e+00 1.34494e-09 5.81040e-09 3 7.072308151297824e-01 7.072308145369379e-01 5.92844e-10 1.83722e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 3.441831540851367e-01 3.441831545152183e-01 4.30082e-10 1.05618e-08 2 1.014121412388374e-01 1.014121403935407e-01 8.45297e-10 3.61866e-09 3 -8.029883746512952e-02 -8.029883742038108e-02 4.47484e-11 2.38183e-09 ----------------------------------------------------------------------------------------------------- 12 P 1 6.956223976706795e-01 6.956223976663569e-01 4.32254e-12 7.70773e-10 2 1.042653315302342e+00 1.042653315461532e+00 1.59190e-10 1.21200e-09 3 -1.224012869705056e+00 -1.224012869639804e+00 6.52518e-11 4.52156e-09 ----------------------------------------------------------------------------------------------------- 13 P 1 -4.049318453693716e+00 -4.049318454202831e+00 5.09115e-10 2.27501e-09 2 3.614126998773675e+00 3.614126998328005e+00 4.45671e-10 1.44439e-07 * 3 -2.199660773072769e-01 -2.199660767995394e-01 5.07737e-10 8.51141e-10 ----------------------------------------------------------------------------------------------------- 14 P 1 1.196307127598819e+00 1.196307127616425e+00 1.76068e-11 1.92668e-09 2 1.177949649450755e+00 1.177949649404479e+00 4.62754e-11 8.14193e-10 3 9.003967237604816e-01 9.003967238811053e-01 1.20624e-10 2.25421e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -1.091115192206497e+00 -1.091115193186448e+00 9.79952e-10 2.36995e-09 2 -4.038900070998858e-02 -4.038900388058801e-02 3.17060e-09 7.55363e-09 3 2.901079794844350e-01 2.901079804921707e-01 1.00774e-09 1.39397e-08 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -1.499807699261946e-01 -1.499807697506489e-01 1.75546e-10 1.57532e-09 2 -1.245748378049196e+00 -1.245748377981897e+00 6.72984e-11 5.17215e-09 3 5.564232402673249e-02 5.564232403787751e-02 1.11450e-11 1.53476e-09 ----------------------------------------------------------------------------------------------------- 17 P 1 -3.010572438467954e+00 -3.010572439622779e+00 1.15483e-09 1.07958e-09 2 -2.697334733652263e+00 -2.697334734035667e+00 3.83404e-10 1.18645e-09 3 4.382215598272429e+00 4.382215598330911e+00 5.84821e-11 1.53381e-09 ----------------------------------------------------------------------------------------------------- 18 P 1 3.654028165074144e+00 3.654028165600371e+00 5.26227e-10 9.35858e-09 2 3.259970817845061e+00 3.259970817742556e+00 1.02505e-10 3.52174e-09 3 3.811265198810280e+00 3.811265196998853e+00 1.81143e-09 1.54933e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -2.601765044138299e-01 -2.601765037958573e-01 6.17973e-10 3.34241e-09 2 1.094173807872021e+00 1.094173807892541e+00 2.05200e-11 1.08469e-09 3 -1.481820883677388e+00 -1.481820883429117e+00 2.48271e-10 4.21967e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.289019800200093e+00 1.289019800092759e+00 1.07334e-10 2.06993e-08 * 2 -3.025786420049296e-01 -3.025786449705979e-01 2.96567e-09 2.16290e-09 3 -1.454665324589168e+00 -1.454665324541281e+00 4.78864e-11 4.30762e-09 ----------------------------------------------------------------------------------------------------- 21 P 1 -3.806680447131587e+00 -3.806680447442489e+00 3.10902e-10 5.79631e-09 2 -3.627985872127766e+00 -3.627985871568550e+00 5.59216e-10 2.32636e-09 3 -1.973958655221789e-01 -1.973958591722089e-01 6.34997e-09 5.94944e-09 ----------------------------------------------------------------------------------------------------- 22 P 1 4.017236320869039e+00 4.017236320625009e+00 2.44031e-10 6.57164e-09 2 4.596692806872634e+00 4.596692806495214e+00 3.77420e-10 1.17475e-09 3 -8.172277675655567e-01 -8.172277674974843e-01 6.80724e-11 1.75966e-09 ----------------------------------------------------------------------------------------------------- 23 P 1 2.865444876584490e+00 2.865444877427011e+00 8.42522e-10 1.49354e-09 2 -9.019954367497323e-01 -9.019954355448199e-01 1.20491e-09 2.57328e-09 3 5.022138927544570e+00 5.022138928885106e+00 1.34054e-09 5.18535e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -5.126960464981056e-01 -5.126960463343003e-01 1.63805e-10 4.84184e-09 2 -1.618392330051553e-01 -1.618392328638111e-01 1.41344e-10 2.33160e-09 3 -4.836317416745921e-01 -4.836317409215668e-01 7.53025e-10 1.02201e-08 ----------------------------------------------------------------------------------------------------- 25 P 1 -1.698399611866887e+00 -1.698399611094008e+00 7.72879e-10 7.44594e-10 2 1.909793584630849e+00 1.909793585025157e+00 3.94308e-10 1.85975e-09 3 3.659271033556843e+00 3.659271033771371e+00 2.14528e-10 1.64941e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 8.789426622777207e-01 8.789426624136598e-01 1.35939e-10 7.88075e-09 2 -9.593294498118252e-01 -9.593294483664229e-01 1.44540e-09 5.42166e-09 3 -1.244926985689387e+00 -1.244926984803551e+00 8.85836e-10 3.29424e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.071382745704238e+00 -1.071382745584760e+00 1.19478e-10 1.37975e-09 2 -1.141836414023664e+00 -1.141836413618329e+00 4.05334e-10 7.29495e-09 3 -7.266169036884789e-01 -7.266169037559118e-01 6.74329e-11 6.51290e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.561705336425774e-01 1.561705343478212e-01 7.05244e-10 1.62504e-10 2 -7.207610748430339e-01 -7.207610752474642e-01 4.04430e-10 1.74333e-09 3 -4.278283927877421e-02 -4.278283883557507e-02 4.43199e-10 8.60940e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 1.377853260522804e-01 1.377853250404981e-01 1.01178e-09 1.70840e-09 2 -5.426426002182465e-02 -5.426426028557405e-02 2.63749e-10 9.18796e-10 3 -1.348240785695935e+00 -1.348240785935973e+00 2.40038e-10 3.15072e-09 ----------------------------------------------------------------------------------------------------- 30 P 1 -9.425827243103152e-01 -9.425827239989426e-01 3.11373e-10 1.75095e-10 2 -4.773225979401699e-01 -4.773225981174266e-01 1.77257e-10 5.17328e-09 3 -5.167636977186602e-01 -5.167636981808893e-01 4.62229e-10 1.98864e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -4.349718967976807e-01 -4.349718968912301e-01 9.35494e-11 2.57710e-10 2 -8.046080370036327e-01 -8.046080373146218e-01 3.10989e-10 2.75651e-09 3 8.821987629943792e-02 8.821987603610587e-02 2.63332e-10 1.91648e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 6.118738961069968e-01 6.118738954787667e-01 6.28230e-10 1.36628e-09 2 1.570576569048343e-01 1.570576565224186e-01 3.82416e-10 7.30258e-10 3 -7.169815214059295e-01 -7.169815210398249e-01 3.66105e-10 2.54351e-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 = 7, direction = 3: |F_model - F_numer| error = ----------------------- = 2.81640e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.81640e-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 2.81640e-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.