!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 Supported species : Cd Se Te 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 = Cd | a0 = 4.45213031769 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 3.886993784923536e-01 3.886993784802834e-01 1.20703e-11 2.25693e-10 2 -9.283790712817978e-01 -9.283790712824475e-01 6.49703e-13 5.96689e-11 3 -6.091236117525979e-01 -6.091236116948009e-01 5.77970e-11 5.35051e-10 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -2.611444458666945e+00 -2.611444458699606e+00 3.26605e-11 7.78363e-10 2 1.832340791664367e+00 1.832340791764843e+00 1.00476e-10 4.08906e-10 3 3.879959319681394e-01 3.879959319685362e-01 3.96849e-13 1.62125e-11 ----------------------------------------------------------------------------------------------------- 3 Cd 1 -2.437521780711432e-01 -2.437521778394149e-01 2.31728e-10 6.70675e-10 2 6.005889765452868e-01 6.005889762540244e-01 2.91262e-10 7.49746e-10 3 -3.700721109847878e-01 -3.700721114440605e-01 4.59273e-10 2.84880e-10 ----------------------------------------------------------------------------------------------------- 4 Cd 1 6.971513507044292e-01 6.971513509839616e-01 2.79532e-10 1.21081e-09 2 8.094068509591138e-01 8.094068509328954e-01 2.62184e-11 1.93077e-09 3 8.673637123101132e-01 8.673637123127186e-01 2.60536e-12 9.17515e-10 ----------------------------------------------------------------------------------------------------- 5 Cd 1 2.005262801559361e+00 2.005262801508864e+00 5.04969e-11 1.47134e-10 2 -2.037698503039974e+00 -2.037698503008655e+00 3.13189e-11 3.44937e-11 3 5.704769018795608e-01 5.704769018026218e-01 7.69390e-11 2.52340e-10 ----------------------------------------------------------------------------------------------------- 6 Cd 1 9.564985508623018e-04 9.564985325137012e-04 1.83486e-11 7.69777e-10 2 2.632415652997010e-01 2.632415651258536e-01 1.73847e-10 3.21642e-10 3 2.956842168122740e-01 2.956842167107210e-01 1.01553e-10 9.70984e-10 ----------------------------------------------------------------------------------------------------- 7 Cd 1 3.907591350367862e-01 3.907591351042050e-01 6.74188e-11 4.50781e-10 2 -1.777004651904652e+00 -1.777004651814831e+00 8.98208e-11 1.76402e-09 3 -2.385189589886637e+00 -2.385189589818115e+00 6.85225e-11 1.06473e-09 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -1.048375759586293e+00 -1.048375759806708e+00 2.20416e-10 2.52364e-09 2 -9.986373386810569e-01 -9.986373387168561e-01 3.57993e-11 3.71956e-10 3 -9.264357470802757e-01 -9.264357472446053e-01 1.64330e-10 1.62365e-09 ----------------------------------------------------------------------------------------------------- 9 Cd 1 2.347196819152495e-01 2.347196818140055e-01 1.01244e-10 3.41850e-10 2 2.185527922285746e-01 2.185527922153992e-01 1.31754e-11 6.36943e-10 3 3.839402248674453e-01 3.839402248367992e-01 3.06461e-11 2.39218e-10 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.052599149735123e+00 -1.052599149245385e+00 4.89738e-10 1.51439e-09 2 4.859801505231541e-01 4.859801505175416e-01 5.61257e-12 9.68285e-10 3 -7.558421445498503e-01 -7.558421444813682e-01 6.84821e-11 5.05452e-10 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -6.836185462226415e-01 -6.836185458732452e-01 3.49396e-10 3.20431e-09 2 -8.115589370685355e-01 -8.115589369980842e-01 7.04513e-11 2.16582e-09 3 1.594426001474421e-01 1.594426004160296e-01 2.68587e-10 6.21254e-10 ----------------------------------------------------------------------------------------------------- 12 Cd 1 4.154506736839624e-01 4.154506736489036e-01 3.50588e-11 4.51912e-10 2 3.086934803995114e-01 3.086934804326627e-01 3.31513e-11 1.68778e-10 3 -1.118148228182201e+00 -1.118148228262938e+00 8.07368e-11 7.07199e-09 * ----------------------------------------------------------------------------------------------------- 13 Cd 1 -4.951010376746290e-01 -4.951010377523972e-01 7.77682e-11 5.81057e-09 2 -8.323852083845868e-01 -8.323852085285541e-01 1.43967e-10 1.21722e-09 3 -2.165844532005647e+00 -2.165844532039695e+00 3.40483e-11 6.10426e-08 * ----------------------------------------------------------------------------------------------------- 14 Cd 1 -3.887842630618110e-01 -3.887842630231593e-01 3.86517e-11 4.01167e-10 2 -3.531171487012474e-01 -3.531171482529432e-01 4.48304e-10 7.89067e-10 3 3.428647994331960e-01 3.428647994598658e-01 2.66697e-11 6.06891e-10 ----------------------------------------------------------------------------------------------------- 15 Cd 1 2.101413237529524e+00 2.101413236850692e+00 6.78833e-10 3.53346e-09 2 2.092876356536565e-01 2.092876356165932e-01 3.70633e-11 1.62179e-09 3 6.317782532221216e-01 6.317782533140031e-01 9.18815e-11 9.93908e-10 ----------------------------------------------------------------------------------------------------- 16 Cd 1 9.251687159854382e-01 9.251687156847621e-01 3.00676e-10 1.41435e-09 2 1.383849188893926e+00 1.383849188709308e+00 1.84618e-10 1.48768e-09 3 9.915051695162292e-01 9.915051691916965e-01 3.24533e-10 3.48122e-09 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -1.219699556866908e-01 -1.219699553257044e-01 3.60986e-10 2.52735e-09 2 -6.091696372985432e-01 -6.091696376533268e-01 3.54784e-10 1.85834e-09 3 -1.429570908613208e+00 -1.429570908782689e+00 1.69481e-10 1.71386e-09 ----------------------------------------------------------------------------------------------------- 18 Cd 1 6.925096199046181e-02 6.925096192418691e-02 6.62749e-11 1.58211e-09 2 5.003938141961695e-01 5.003938149260708e-01 7.29901e-10 9.21912e-10 3 -3.006855703173734e-02 -3.006855726252443e-02 2.30787e-10 1.08528e-09 ----------------------------------------------------------------------------------------------------- 19 Cd 1 4.311693761815602e-01 4.311693757298388e-01 4.51721e-10 1.10675e-09 2 -3.931939878819605e-02 -3.931939873427355e-02 5.39225e-11 1.69701e-09 3 5.037279608865943e-01 5.037279608595038e-01 2.70906e-11 2.26927e-09 ----------------------------------------------------------------------------------------------------- 20 Cd 1 3.469544259035225e-01 3.469544262287372e-01 3.25215e-10 1.75850e-09 2 8.121547016396017e-01 8.121547015746575e-01 6.49442e-11 1.83082e-09 3 6.464780061828668e-01 6.464780060245079e-01 1.58359e-10 1.20200e-09 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -6.716723016427939e-01 -6.716723010227710e-01 6.20023e-10 2.74543e-09 2 3.405147216784781e-01 3.405147216967376e-01 1.82594e-11 5.99467e-10 3 8.440440923004019e-01 8.440440928162055e-01 5.15804e-10 8.08441e-10 ----------------------------------------------------------------------------------------------------- 22 Cd 1 4.093578311866529e-01 4.093578320013070e-01 8.14654e-10 2.49953e-09 2 1.619139644489776e+00 1.619139644933128e+00 4.43353e-10 4.11559e-09 3 2.155877215866086e+00 2.155877216173191e+00 3.07105e-10 7.79795e-10 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -6.070491880678317e-01 -6.070491878576380e-01 2.10194e-10 2.44107e-09 2 4.274353012642660e-01 4.274353014148238e-01 1.50558e-10 9.09530e-10 3 -3.051273109507612e-01 -3.051273111530178e-01 2.02257e-10 8.43238e-10 ----------------------------------------------------------------------------------------------------- 24 Cd 1 3.564786935716189e-01 3.564786935579072e-01 1.37117e-11 1.00119e-09 2 -4.505866600300985e-01 -4.505866601431707e-01 1.13072e-10 6.68597e-09 3 -8.729459175093438e-01 -8.729459176205846e-01 1.11241e-10 1.28828e-09 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -9.968677292378415e-01 -9.968677294252279e-01 1.87386e-10 1.40138e-09 2 -1.226789094869362e+00 -1.226789094867844e+00 1.51790e-12 5.21981e-10 3 8.914071934844694e-01 8.914071936172739e-01 1.32805e-10 2.37950e-09 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.257109692292230e-01 1.257109693227967e-01 9.35738e-11 7.84084e-08 * 2 9.906704828700639e-01 9.906704836453337e-01 7.75270e-10 3.13779e-10 3 -7.329328076000986e-01 -7.329328073121690e-01 2.87930e-10 1.79863e-09 ----------------------------------------------------------------------------------------------------- 27 Cd 1 1.057336365273747e+00 1.057336365186806e+00 8.69409e-11 2.22956e-09 2 -1.841451058210747e+00 -1.841451058519527e+00 3.08780e-10 1.04057e-09 3 6.580890455205691e-01 6.580890456157912e-01 9.52221e-11 4.70545e-09 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -9.469215377479772e-01 -9.469215377759248e-01 2.79476e-11 6.82858e-09 2 8.682724920224358e-01 8.682724919121169e-01 1.10319e-10 1.51597e-09 3 -2.252549604615004e-01 -2.252549603693051e-01 9.21953e-11 1.66454e-09 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -1.023052758436988e+00 -1.023052757563707e+00 8.73282e-10 2.25629e-09 2 3.056671452699529e-01 3.056671454992629e-01 2.29310e-10 2.28176e-09 3 3.377218230129140e-01 3.377218233430893e-01 3.30175e-10 2.89547e-09 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -5.472808828498371e-01 -5.472808829583272e-01 1.08490e-10 3.75523e-09 2 -2.329170649214801e-01 -2.329170654509047e-01 5.29425e-10 1.28939e-09 3 3.988758386602348e-01 3.988758386553367e-01 4.89808e-12 8.68718e-10 ----------------------------------------------------------------------------------------------------- 31 Cd 1 6.641470836130452e-01 6.641470834444840e-01 1.68561e-10 1.89441e-09 2 1.815981607202287e-01 1.815981606264132e-01 9.38155e-11 4.90477e-09 3 7.417098206066012e-01 7.417098205910228e-01 1.55784e-11 5.93786e-09 ----------------------------------------------------------------------------------------------------- 32 Cd 1 8.185025662807459e-01 8.185025662527037e-01 2.80422e-11 1.45660e-09 2 -1.877412313798338e-02 -1.877412292272415e-02 2.15259e-10 9.32075e-10 3 1.175736199313788e-01 1.175736199328855e-01 1.50670e-12 3.92343e-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 = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 1.91831e-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 = Se | a0 = 4.64465999603 | (Configuration in file "config-Se.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Se 1 7.408977854636702e-01 7.408977852834863e-01 1.80184e-10 3.27494e-09 2 1.349720523370152e+00 1.349720523285077e+00 8.50751e-11 2.63817e-10 3 1.140642022337868e+00 1.140642022391029e+00 5.31615e-11 9.43918e-11 ----------------------------------------------------------------------------------------------------- 2 Se 1 -4.598984108664972e-01 -4.598984110126567e-01 1.46159e-10 2.62796e-09 2 5.265650981255161e-02 5.265651005484617e-02 2.42295e-10 2.83538e-09 3 2.936717091294087e-01 2.936717093995289e-01 2.70120e-10 8.65625e-10 ----------------------------------------------------------------------------------------------------- 3 Se 1 -7.898559831354063e-02 -7.898559850369223e-02 1.90152e-10 1.37967e-09 2 -5.748496356079188e-01 -5.748496365685719e-01 9.60653e-10 3.29388e-09 3 8.689272761646671e-02 8.689272735211336e-02 2.64353e-10 5.67362e-09 ----------------------------------------------------------------------------------------------------- 4 Se 1 2.440748255002149e-01 2.440748256946366e-01 1.94422e-10 3.63450e-09 2 -1.379423080700454e+00 -1.379423080096863e+00 6.03591e-10 3.72016e-09 3 -6.109301382040113e-01 -6.109301389810752e-01 7.77064e-10 7.95767e-08 * ----------------------------------------------------------------------------------------------------- 5 Se 1 4.435729106241423e-01 4.435729105994214e-01 2.47208e-11 2.66999e-09 2 1.739011934046394e-01 1.739011930612816e-01 3.43358e-10 1.97619e-09 3 4.703813085160140e-01 4.703813085028588e-01 1.31552e-11 6.64888e-10 ----------------------------------------------------------------------------------------------------- 6 Se 1 -5.417811614080993e-01 -5.417811615575924e-01 1.49493e-10 8.84260e-10 2 -3.090033708432343e-03 -3.090033613986827e-03 9.44455e-11 2.12280e-09 3 5.106029604599609e-01 5.106029609698859e-01 5.09925e-10 1.14039e-09 ----------------------------------------------------------------------------------------------------- 7 Se 1 -1.212885631075665e+00 -1.212885632127054e+00 1.05139e-09 1.43004e-09 2 3.251657424479577e-01 3.251657422040252e-01 2.43933e-10 2.05142e-09 3 -2.604143449714996e-01 -2.604143440782767e-01 8.93223e-10 3.54941e-09 ----------------------------------------------------------------------------------------------------- 8 Se 1 1.484838815134546e-01 1.484838816978233e-01 1.84369e-10 1.42601e-09 2 1.989049681238622e-01 1.989049692803424e-01 1.15648e-09 9.23597e-10 3 -6.055046135980339e-01 -6.055046138166689e-01 2.18635e-10 3.60991e-09 ----------------------------------------------------------------------------------------------------- 9 Se 1 7.670329575028555e-01 7.670329577192522e-01 2.16397e-10 3.88599e-10 2 5.826232191746858e-01 5.826232191828363e-01 8.15048e-12 1.39277e-09 3 4.290577556027249e-01 4.290577564683998e-01 8.65675e-10 4.52644e-09 ----------------------------------------------------------------------------------------------------- 10 Se 1 -3.981283992247265e-01 -3.981283989660145e-01 2.58712e-10 1.46828e-09 2 -8.249500492923908e-01 -8.249500492560915e-01 3.62993e-11 1.49050e-09 3 -5.944051311606544e-02 -5.944051315666705e-02 4.06016e-11 3.75209e-10 ----------------------------------------------------------------------------------------------------- 11 Se 1 1.446343669042786e-01 1.446343669629613e-01 5.86827e-11 6.32093e-09 2 -6.476390064916214e-02 -6.476390092951061e-02 2.80348e-10 3.06471e-09 3 -1.048026410753093e+00 -1.048026410647033e+00 1.06061e-10 2.76605e-09 ----------------------------------------------------------------------------------------------------- 12 Se 1 -6.351954208441914e-02 -6.351954279265554e-02 7.08236e-10 1.62479e-09 2 -6.403178669675704e-01 -6.403178671231687e-01 1.55598e-10 1.16023e-09 3 -3.068187322572679e-01 -3.068187322846343e-01 2.73664e-11 3.24367e-09 ----------------------------------------------------------------------------------------------------- 13 Se 1 -2.203310079163043e-01 -2.203310078847991e-01 3.15052e-11 6.33959e-10 2 -2.855138686609094e-01 -2.855138689482304e-01 2.87321e-10 1.19152e-09 3 -1.000371771733591e+00 -1.000371771452910e+00 2.80681e-10 8.65735e-10 ----------------------------------------------------------------------------------------------------- 14 Se 1 -6.316866465138039e-01 -6.316866466289466e-01 1.15143e-10 1.06904e-09 2 -6.379102413903855e-01 -6.379102411484032e-01 2.41982e-10 6.58713e-10 3 8.738951858194253e-01 8.738951854626317e-01 3.56794e-10 1.53471e-09 ----------------------------------------------------------------------------------------------------- 15 Se 1 9.666320556347513e-01 9.666320562371852e-01 6.02434e-10 2.31914e-09 2 3.304918099527199e-01 3.304918100929006e-01 1.40181e-10 7.15044e-09 3 -1.492953989087334e-01 -1.492953985927832e-01 3.15950e-10 4.73141e-09 ----------------------------------------------------------------------------------------------------- 16 Se 1 6.530357253747425e-01 6.530357264355828e-01 1.06084e-09 4.42796e-09 2 5.353791241081092e-01 5.353791240122669e-01 9.58422e-11 6.47781e-09 3 -1.365590695186069e-01 -1.365590697965066e-01 2.77900e-10 1.02254e-09 ----------------------------------------------------------------------------------------------------- 17 Se 1 7.781005292175085e-01 7.781005293760923e-01 1.58584e-10 1.38731e-09 2 1.105112000706553e+00 1.105112000696638e+00 9.91540e-12 1.25591e-09 3 3.765009018951329e-01 3.765009025685024e-01 6.73370e-10 1.11171e-09 ----------------------------------------------------------------------------------------------------- 18 Se 1 -1.129258359128360e+00 -1.129258358164179e+00 9.64181e-10 1.50007e-09 2 -1.102546894609560e+00 -1.102546894773221e+00 1.63661e-10 1.71341e-09 3 3.565966345414046e-01 3.565966338429503e-01 6.98454e-10 5.21767e-09 ----------------------------------------------------------------------------------------------------- 19 Se 1 -1.150998319544821e+00 -1.150998319060617e+00 4.84204e-10 7.80397e-10 2 1.388151088485463e+00 1.388151088395657e+00 8.98055e-11 9.06954e-10 3 -7.813140255258968e-01 -7.813140255515224e-01 2.56256e-11 2.73534e-10 ----------------------------------------------------------------------------------------------------- 20 Se 1 1.353615687417122e+00 1.353615687498285e+00 8.11633e-11 2.00536e-09 2 -1.285055614546516e+00 -1.285055614414737e+00 1.31779e-10 9.00946e-10 3 -7.776279225062908e-01 -7.776279224536742e-01 5.26166e-11 1.28343e-09 ----------------------------------------------------------------------------------------------------- 21 Se 1 4.249073256550165e-01 4.249073246862460e-01 9.68771e-10 2.48416e-09 2 -1.359475273557806e-01 -1.359475266056592e-01 7.50121e-10 1.56912e-09 3 -2.548416132926966e-01 -2.548416142546057e-01 9.61909e-10 1.48712e-09 ----------------------------------------------------------------------------------------------------- 22 Se 1 8.436349968431489e-02 8.436349974852529e-02 6.42104e-11 1.51349e-09 2 -3.355122821283559e-01 -3.355122818513883e-01 2.76968e-10 9.44489e-10 3 3.522095596624839e-01 3.522095599084110e-01 2.45927e-10 3.46372e-09 ----------------------------------------------------------------------------------------------------- 23 Se 1 -1.384846523918629e+00 -1.384846523658253e+00 2.60376e-10 5.57918e-10 2 1.148884182714805e+00 1.148884182680235e+00 3.45703e-11 4.71252e-09 3 -5.190248592970641e-01 -5.190248592812716e-01 1.57925e-11 4.38148e-09 ----------------------------------------------------------------------------------------------------- 24 Se 1 1.439481968369126e+00 1.439481968058856e+00 3.10270e-10 2.20819e-09 2 -8.498728335173040e-01 -8.498728329553562e-01 5.61948e-10 2.83157e-09 3 4.399762139815991e-01 4.399762140029068e-01 2.13077e-11 3.39479e-09 ----------------------------------------------------------------------------------------------------- 25 Se 1 -1.188909224768929e+00 -1.188909225464451e+00 6.95522e-10 1.50666e-09 2 4.140521073967808e-01 4.140521077568583e-01 3.60077e-10 1.22683e-09 3 7.787822979594139e-01 7.787822987290037e-01 7.69590e-10 6.32762e-09 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.175685192603117e-01 -1.175685192687875e-01 8.47576e-12 2.83628e-09 2 1.623105267580931e+00 1.623105268370807e+00 7.89876e-10 5.10294e-09 3 6.829878699952595e-01 6.829878696690517e-01 3.26208e-10 1.19496e-09 ----------------------------------------------------------------------------------------------------- 27 Se 1 -4.006487514071258e-01 -4.006487511709461e-01 2.36180e-10 4.33798e-09 2 2.438686477714679e-01 2.438686482192400e-01 4.47772e-10 6.30019e-09 3 1.115892614417847e+00 1.115892614578276e+00 1.60429e-10 3.30796e-09 ----------------------------------------------------------------------------------------------------- 28 Se 1 7.391954053728177e-01 7.391954052001738e-01 1.72644e-10 1.56365e-09 2 -1.010169542599787e+00 -1.010169543369765e+00 7.69977e-10 3.37324e-09 3 -9.500364290237476e-01 -9.500364289145927e-01 1.09155e-10 4.14424e-09 ----------------------------------------------------------------------------------------------------- 29 Se 1 1.490514214730045e+00 1.490514216728863e+00 1.99882e-09 1.89111e-08 * 2 5.980909199946357e-01 5.980909200452291e-01 5.05934e-11 2.43699e-09 3 3.196170822720004e-01 3.196170820265541e-01 2.45446e-10 7.31161e-09 ----------------------------------------------------------------------------------------------------- 30 Se 1 -1.267658367448866e+00 -1.267658367503559e+00 5.46931e-11 3.56772e-10 2 -6.728266890294453e-01 -6.728266890770165e-01 4.75712e-11 7.22114e-10 3 9.266562510280006e-01 9.266562510035354e-01 2.44652e-11 1.94624e-09 ----------------------------------------------------------------------------------------------------- 31 Se 1 -1.105643759437497e+00 -1.105643759413607e+00 2.38891e-11 9.17250e-10 2 5.651055215508782e-01 5.651055227613714e-01 1.21049e-09 3.29158e-09 3 -1.086985265292556e+00 -1.086985266578395e+00 1.28584e-09 4.68943e-09 ----------------------------------------------------------------------------------------------------- 32 Se 1 9.342050833535356e-01 9.342050829691936e-01 3.84342e-10 3.21559e-09 2 -8.324627658322197e-01 -8.324627653392765e-01 4.92943e-10 1.81413e-09 3 -6.071719872358536e-01 -6.071719870687338e-01 1.67120e-10 3.40540e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 3.05646e-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 = Te | a0 = 4.95091533661 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 9.568926593135645e-01 9.568926594992350e-01 1.85670e-10 1.26057e-09 2 1.485644527192216e+00 1.485644527170749e+00 2.14675e-11 6.65533e-10 3 9.974558486924477e-01 9.974558486602982e-01 3.21495e-11 2.51823e-10 ----------------------------------------------------------------------------------------------------- 2 Te 1 -7.006676428983970e-01 -7.006676438379718e-01 9.39575e-10 1.08029e-10 2 -1.186490483203168e+00 -1.186490483362407e+00 1.59239e-10 5.85607e-10 3 -2.421555208278537e-01 -2.421555211256844e-01 2.97831e-10 8.45705e-10 ----------------------------------------------------------------------------------------------------- 3 Te 1 -7.460421149276861e-01 -7.460421147065238e-01 2.21162e-10 1.75159e-09 2 -3.909458675518436e-02 -3.909458694049231e-02 1.85308e-10 2.20522e-09 3 -2.519647699016343e-01 -2.519647696623989e-01 2.39235e-10 1.76108e-09 ----------------------------------------------------------------------------------------------------- 4 Te 1 3.572484248216604e-01 3.572484252467482e-01 4.25088e-10 1.76716e-09 2 -2.406548188281266e-01 -2.406548188625393e-01 3.44127e-11 1.04282e-09 3 -5.688477330335557e-01 -5.688477326742295e-01 3.59326e-10 1.06321e-09 ----------------------------------------------------------------------------------------------------- 5 Te 1 5.813405364193248e-01 5.813405362787292e-01 1.40596e-10 2.17184e-09 2 1.160120921480533e+00 1.160120921424352e+00 5.61802e-11 1.67066e-09 3 9.609000510365844e-01 9.609000514008502e-01 3.64266e-10 1.36809e-09 ----------------------------------------------------------------------------------------------------- 6 Te 1 -1.027426253707475e+00 -1.027426253914400e+00 2.06926e-10 6.89774e-10 2 -4.320501136949869e-01 -4.320501137255311e-01 3.05442e-11 9.98619e-10 3 5.290560325410153e-01 5.290560325002238e-01 4.07915e-11 8.96486e-10 ----------------------------------------------------------------------------------------------------- 7 Te 1 -7.409822126438677e-01 -7.409822126942810e-01 5.04133e-11 7.52274e-10 2 4.796890123960427e-01 4.796890121898852e-01 2.06157e-10 2.34184e-09 3 -1.055095199821067e+00 -1.055095199507756e+00 3.13311e-10 1.06443e-09 ----------------------------------------------------------------------------------------------------- 8 Te 1 -1.852737532361309e-02 -1.852737524232732e-02 8.12858e-11 2.48660e-09 2 -8.138520613479171e-02 -8.138520628953698e-02 1.54745e-10 2.85554e-09 3 -7.411505038169309e-01 -7.411505042975185e-01 4.80588e-10 3.59167e-09 ----------------------------------------------------------------------------------------------------- 9 Te 1 9.081499325124178e-01 9.081499328885003e-01 3.76082e-10 1.84073e-09 2 2.025097528181853e-01 2.025097534246223e-01 6.06437e-10 1.71311e-07 * 3 6.809576523271796e-01 6.809576524373031e-01 1.10123e-10 2.26584e-09 ----------------------------------------------------------------------------------------------------- 10 Te 1 -8.652423132970772e-01 -8.652423139673723e-01 6.70295e-10 4.56420e-09 2 -9.016209483521648e-01 -9.016209483853835e-01 3.32188e-11 2.29377e-09 3 8.926701347776446e-01 8.926701350780625e-01 3.00418e-10 2.14555e-09 ----------------------------------------------------------------------------------------------------- 11 Te 1 1.234759771248249e-02 1.234759795221721e-02 2.39735e-10 5.04705e-09 2 -5.707047500972223e-01 -5.707047506243691e-01 5.27147e-10 1.20712e-09 3 -2.554385700619646e-01 -2.554385709745561e-01 9.12592e-10 2.07917e-09 ----------------------------------------------------------------------------------------------------- 12 Te 1 9.564880425402328e-02 9.564880420499008e-02 4.90332e-11 1.48005e-09 2 1.154337153942252e-01 1.154337155617416e-01 1.67516e-10 1.65184e-09 3 -8.259452041325107e-01 -8.259452046478740e-01 5.15363e-10 1.94298e-09 ----------------------------------------------------------------------------------------------------- 13 Te 1 1.201838901540112e+00 1.201838901668714e+00 1.28602e-10 3.49777e-10 2 2.975132875315042e-01 2.975132879376857e-01 4.06181e-10 3.20966e-10 3 -7.419035162319076e-01 -7.419035157082897e-01 5.23618e-10 2.47371e-09 ----------------------------------------------------------------------------------------------------- 14 Te 1 -9.441953084193488e-01 -9.441953085089779e-01 8.96291e-11 3.39558e-09 2 -9.463409243925942e-01 -9.463409249434147e-01 5.50821e-10 1.36837e-09 3 6.331817790857993e-01 6.331817790338020e-01 5.19973e-11 1.94609e-09 ----------------------------------------------------------------------------------------------------- 15 Te 1 7.169023561270413e-01 7.169023561932777e-01 6.62363e-11 5.75956e-09 2 3.632143232008544e-01 3.632143223094402e-01 8.91414e-10 4.78474e-09 3 -6.276005510714843e-01 -6.276005510635942e-01 7.89002e-12 1.35587e-09 ----------------------------------------------------------------------------------------------------- 16 Te 1 1.997099063884513e-01 1.997099065263504e-01 1.37899e-10 3.49383e-09 2 3.874050920145489e-01 3.874050919591567e-01 5.53921e-11 3.56430e-09 3 -1.826454804812442e-01 -1.826454803802852e-01 1.00959e-10 1.04815e-09 ----------------------------------------------------------------------------------------------------- 17 Te 1 9.055542546914226e-01 9.055542547439412e-01 5.25187e-11 4.72278e-09 2 7.221004070745042e-01 7.221004073120535e-01 2.37549e-10 3.74598e-10 3 6.509106677903940e-01 6.509106679019433e-01 1.11549e-10 7.02973e-10 ----------------------------------------------------------------------------------------------------- 18 Te 1 -3.175693383125743e-01 -3.175693381226311e-01 1.89943e-10 6.54204e-09 2 2.767926639585506e-01 2.767926639448632e-01 1.36873e-11 5.57521e-09 3 2.138513696557401e-01 2.138513699737041e-01 3.17964e-10 4.90681e-09 ----------------------------------------------------------------------------------------------------- 19 Te 1 -5.601979025181484e-01 -5.601979024797420e-01 3.84064e-11 4.44995e-11 2 7.633276046357605e-01 7.633276045962453e-01 3.95153e-11 2.58441e-09 3 -1.138870821508271e+00 -1.138870820983767e+00 5.24505e-10 1.88393e-09 ----------------------------------------------------------------------------------------------------- 20 Te 1 6.391881376364855e-01 6.391881378118217e-01 1.75336e-10 2.58585e-09 2 -6.223110172679555e-01 -6.223110176822146e-01 4.14259e-10 3.27638e-09 3 -8.479544429697066e-01 -8.479544428875067e-01 8.21999e-11 2.56329e-09 ----------------------------------------------------------------------------------------------------- 21 Te 1 -3.931178385118453e-01 -3.931178388563998e-01 3.44554e-10 2.75234e-09 2 -1.321809483418572e+00 -1.321809483312190e+00 1.06383e-10 5.46496e-09 3 4.093563365866592e-01 4.093563363367742e-01 2.49885e-10 1.31006e-09 ----------------------------------------------------------------------------------------------------- 22 Te 1 1.636999957413992e+00 1.636999957607464e+00 1.93472e-10 8.25245e-10 2 -6.442161545255747e-01 -6.442161536921713e-01 8.33403e-10 9.45978e-10 3 -4.273315920921687e-01 -4.273315914859858e-01 6.06183e-10 4.28288e-09 ----------------------------------------------------------------------------------------------------- 23 Te 1 -5.420932077713354e-01 -5.420932080284241e-01 2.57089e-10 1.75568e-09 2 7.715832244584249e-01 7.715832241516978e-01 3.06727e-10 2.49034e-09 3 -3.536238023401925e-01 -3.536238023052973e-01 3.48952e-11 1.38444e-09 ----------------------------------------------------------------------------------------------------- 24 Te 1 -5.502495420974057e-01 -5.502495414205524e-01 6.76853e-10 2.87664e-09 2 -1.062512744816979e+00 -1.062512744442408e+00 3.74571e-10 4.81594e-09 3 1.688896820045994e+00 1.688896819859647e+00 1.86347e-10 1.02304e-09 ----------------------------------------------------------------------------------------------------- 25 Te 1 -1.153711809003065e+00 -1.153711808937421e+00 6.56446e-11 3.00793e-08 * 2 -9.981187662179373e-01 -9.981187662515116e-01 3.35744e-11 1.34056e-09 3 -2.175910368222351e-01 -2.175910370680147e-01 2.45780e-10 2.62578e-09 ----------------------------------------------------------------------------------------------------- 26 Te 1 8.224412839340233e-01 8.224412832355331e-01 6.98490e-10 4.66939e-09 2 1.525927384597255e+00 1.525927385107051e+00 5.09797e-10 1.56610e-09 3 -6.683673356702086e-02 -6.683673362155038e-02 5.45295e-11 3.80289e-09 ----------------------------------------------------------------------------------------------------- 27 Te 1 3.894768264395438e-01 3.894768269248449e-01 4.85301e-10 1.14775e-08 * 2 -4.243706324218449e-01 -4.243706329027126e-01 4.80868e-10 1.90347e-09 3 9.244268178329900e-01 9.244268174103002e-01 4.22690e-10 5.63455e-09 ----------------------------------------------------------------------------------------------------- 28 Te 1 -7.345627758141618e-02 -7.345627792913066e-02 3.47714e-10 1.85002e-09 2 -8.424853998162467e-02 -8.424854003447839e-02 5.28537e-11 1.02979e-09 3 -5.713489677306458e-02 -5.713489700810727e-02 2.35043e-10 2.59850e-09 ----------------------------------------------------------------------------------------------------- 29 Te 1 -1.686817766098401e+00 -1.686817766423026e+00 3.24625e-10 4.04335e-09 2 -2.536311504956153e-01 -2.536311517791097e-01 1.28349e-09 4.66791e-09 3 -1.159824888263097e+00 -1.159824888411437e+00 1.48340e-10 6.97006e-09 ----------------------------------------------------------------------------------------------------- 30 Te 1 -2.202799455967866e-01 -2.202799454794269e-01 1.17360e-10 2.44892e-09 2 7.947181284611571e-01 7.947181304225500e-01 1.96139e-09 2.28723e-09 3 -1.134944036456031e-01 -1.134944034992657e-01 1.46337e-10 8.06972e-09 ----------------------------------------------------------------------------------------------------- 31 Te 1 8.889401977185901e-01 8.889401980160825e-01 2.97492e-10 1.69341e-09 2 6.558727819715900e-01 6.558727817691474e-01 2.02443e-10 4.95685e-10 3 1.401627712079347e+00 1.401627711970362e+00 1.08985e-10 2.65934e-09 ----------------------------------------------------------------------------------------------------- 32 Te 1 2.278970717853114e-01 2.278970723267411e-01 5.41430e-10 3.47416e-09 2 -1.922925065810079e-01 -1.922925062422338e-01 3.38774e-10 2.79272e-09 3 -1.078815550902824e-01 -1.078815552723119e-01 1.82029e-10 2.59165e-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 = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 1.94155e-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. MIXED STRUCTURE -- Species = Cd Se Te | a0 = 4.48863003772 | (Configuration in file "config-CdSeTe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 1.088947377548150e+00 1.088947376280341e+00 1.26781e-09 6.28089e-09 2 6.974321434905001e-01 6.974321437264480e-01 2.35948e-10 1.42290e-09 3 5.165203631302605e-02 5.165203615164797e-02 1.61378e-10 1.39052e-09 ----------------------------------------------------------------------------------------------------- 2 Se 1 1.535558855027616e-01 1.535558854826723e-01 2.00894e-11 5.14056e-09 2 -1.225594049587356e+00 -1.225594049862565e+00 2.75209e-10 3.40790e-09 3 -3.746775363230470e-01 -3.746775363049997e-01 1.80473e-11 1.18377e-09 ----------------------------------------------------------------------------------------------------- 3 Se 1 2.560733754943461e-01 2.560733754015777e-01 9.27684e-11 1.93864e-09 2 -1.047283287842343e+00 -1.047283286821592e+00 1.02075e-09 1.58043e-09 3 -5.474232539975956e-01 -5.474232536255195e-01 3.72076e-10 2.73907e-09 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -7.834245187570176e-01 -7.834245179452324e-01 8.11785e-10 2.63159e-09 2 5.263753338675350e-01 5.263753330050567e-01 8.62478e-10 7.99163e-10 3 7.582042297203800e-02 7.582042296212257e-02 9.91543e-12 2.33203e-08 * ----------------------------------------------------------------------------------------------------- 5 Cd 1 -1.120609228678410e+00 -1.120609228620331e+00 5.80787e-11 1.48618e-09 2 5.541494644951103e-01 5.541494647443852e-01 2.49275e-10 2.67237e-09 3 -4.920269453901583e-01 -4.920269452877032e-01 1.02455e-10 2.87767e-10 ----------------------------------------------------------------------------------------------------- 6 Te 1 8.241322028216279e-01 8.241322028251508e-01 3.52285e-12 3.09716e-09 2 7.526651780891239e-02 7.526651724894512e-02 5.59967e-10 8.14465e-10 3 -5.042759786185613e-01 -5.042759784169608e-01 2.01601e-10 1.80523e-09 ----------------------------------------------------------------------------------------------------- 7 Te 1 1.139559849878816e+00 1.139559849961241e+00 8.24243e-11 1.26466e-09 2 -1.218600548355253e+00 -1.218600548171020e+00 1.84233e-10 7.84003e-10 3 -8.874845754250044e-02 -8.874845720788122e-02 3.34619e-10 3.45241e-10 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -1.421855596641623e+00 -1.421855596851175e+00 2.09551e-10 1.70946e-09 2 4.847849643860145e-01 4.847849643788927e-01 7.12180e-12 2.95483e-09 3 5.425282340881273e-01 5.425282342812422e-01 1.93115e-10 5.64908e-09 ----------------------------------------------------------------------------------------------------- 9 Se 1 -9.715362532102896e-01 -9.715362531836422e-01 2.66474e-11 6.36365e-10 2 -3.161198067343090e-01 -3.161198068394536e-01 1.05145e-10 1.41126e-09 3 -1.595710709689317e-01 -1.595710708355371e-01 1.33395e-10 1.40531e-09 ----------------------------------------------------------------------------------------------------- 10 Cd 1 1.209898176356376e-02 1.209898188270709e-02 1.19143e-10 4.11954e-08 * 2 1.340789873577178e+00 1.340789873365004e+00 2.12174e-10 1.83971e-09 3 -9.117329613265530e-01 -9.117329612854413e-01 4.11117e-11 1.44827e-09 ----------------------------------------------------------------------------------------------------- 11 Te 1 -1.304668082974626e-01 -1.304668097179694e-01 1.42051e-09 1.70362e-07 * 2 -1.325840849786383e+00 -1.325840849355135e+00 4.31248e-10 4.18020e-09 3 1.730518766379406e+00 1.730518766015711e+00 3.63695e-10 3.73410e-09 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -5.843853561763478e-01 -5.843853560810602e-01 9.52876e-11 1.99047e-09 2 6.804739433653332e-01 6.804739433002426e-01 6.50906e-11 1.76891e-09 3 -2.702456972152840e-01 -2.702456975647489e-01 3.49465e-10 2.35250e-09 ----------------------------------------------------------------------------------------------------- 13 Te 1 8.982715357644298e-01 8.982715370291571e-01 1.26473e-09 7.05105e-10 2 -4.016373095175025e-01 -4.016373099404739e-01 4.22971e-10 2.16216e-09 3 -2.154211867063788e+00 -2.154211866966824e+00 9.69638e-11 4.75356e-09 ----------------------------------------------------------------------------------------------------- 14 Se 1 -4.220974616441548e-01 -4.220974615823925e-01 6.17623e-11 9.03446e-10 2 -5.818163150603827e-01 -5.818163153865977e-01 3.26215e-10 4.37464e-09 3 5.518097640318698e-01 5.518097640608486e-01 2.89788e-11 9.65936e-10 ----------------------------------------------------------------------------------------------------- 15 Cd 1 5.685265142863573e-01 5.685265139102916e-01 3.76066e-10 1.95325e-09 2 4.682175314352618e-01 4.682175335362410e-01 2.10098e-09 1.12582e-09 3 -4.953938702866055e-01 -4.953938711155321e-01 8.28927e-10 1.47117e-09 ----------------------------------------------------------------------------------------------------- 16 Cd 1 4.711566620740241e-01 4.711566620928276e-01 1.88035e-11 4.66004e-09 2 9.422541904802760e-01 9.422541904096022e-01 7.06738e-11 3.56752e-09 3 1.260445232287951e+00 1.260445232112213e+00 1.75739e-10 1.81448e-09 ----------------------------------------------------------------------------------------------------- 17 Te 1 -1.386456972778169e-01 -1.386456973744346e-01 9.66178e-11 1.22206e-08 2 7.972202479643929e-01 7.972202479835487e-01 1.91558e-11 6.33418e-10 3 1.052818982168091e+00 1.052818982065547e+00 1.02543e-10 4.49700e-10 ----------------------------------------------------------------------------------------------------- 18 Se 1 7.562648527868482e-01 7.562648535128388e-01 7.25991e-10 5.13001e-09 2 8.698294675254103e-01 8.698294678173949e-01 2.91985e-10 5.12755e-09 3 5.774459746523813e-02 5.774459671417496e-02 7.51063e-10 5.68089e-09 ----------------------------------------------------------------------------------------------------- 19 Cd 1 -3.871404628758404e-01 -3.871404628953150e-01 1.94746e-11 1.29700e-08 * 2 4.968331289469325e-01 4.968331290355887e-01 8.86561e-11 7.29980e-10 3 2.042683808586919e-01 2.042683808590431e-01 3.51275e-13 2.90210e-09 ----------------------------------------------------------------------------------------------------- 20 Te 1 1.593178790903008e-01 1.593178790935906e-01 3.28981e-12 2.63232e-09 2 -6.385482079652923e-01 -6.385482078490639e-01 1.16228e-10 1.66790e-09 3 -1.114502690477424e+00 -1.114502690921477e+00 4.44053e-10 3.04683e-09 ----------------------------------------------------------------------------------------------------- 21 Te 1 3.492548845407601e-01 3.492548830487336e-01 1.49203e-09 5.55304e-09 2 -1.245093711313110e+00 -1.245093712145440e+00 8.32330e-10 6.09221e-10 3 3.919649982036067e-01 3.919649975029472e-01 7.00660e-10 3.82648e-09 ----------------------------------------------------------------------------------------------------- 22 Te 1 1.438692155044756e+00 1.438692154747955e+00 2.96801e-10 3.66590e-10 2 -4.414729162389354e-01 -4.414729153596869e-01 8.79249e-10 3.67319e-09 3 6.230442551366712e-01 6.230442556869838e-01 5.50313e-10 5.96771e-09 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -6.796548613963267e-01 -6.796548613638923e-01 3.24344e-11 5.83073e-09 2 4.757693283742208e-01 4.757693285181515e-01 1.43931e-10 2.82805e-09 3 -8.497409188947196e-01 -8.497409190870409e-01 1.92321e-10 4.25615e-09 ----------------------------------------------------------------------------------------------------- 24 Se 1 -5.225281441165892e-01 -5.225281449820801e-01 8.65491e-10 3.68603e-09 2 5.012151162644309e-01 5.012151164859793e-01 2.21548e-10 4.52883e-10 3 4.759226678019759e-01 4.759226675155244e-01 2.86452e-10 7.33197e-09 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -6.863436728264685e-01 -6.863436728138073e-01 1.26612e-11 1.16367e-09 2 -7.011860734782910e-01 -7.011860733069439e-01 1.71347e-10 5.44198e-09 3 8.168761498938217e-01 8.168761500011450e-01 1.07323e-10 1.87837e-09 ----------------------------------------------------------------------------------------------------- 26 Se 1 -3.907357725882049e-01 -3.907357728259823e-01 2.37777e-10 5.04788e-09 2 7.716540163640080e-01 7.716540164321015e-01 6.80935e-11 4.41958e-10 3 1.607501660264466e-01 1.607501666018827e-01 5.75436e-10 6.62789e-09 ----------------------------------------------------------------------------------------------------- 27 Se 1 1.851244935897649e-01 1.851244935005056e-01 8.92592e-11 8.75643e-10 2 -1.853186977918648e-01 -1.853186976589242e-01 1.32941e-10 1.57583e-09 3 4.895023440468593e-01 4.895023441722832e-01 1.25424e-10 1.15218e-09 ----------------------------------------------------------------------------------------------------- 28 Se 1 7.802213431967061e-01 7.802213430871495e-01 1.09557e-10 3.16928e-09 2 -6.486679864668997e-01 -6.486679866157853e-01 1.48886e-10 1.30574e-09 3 -4.360963293600075e-01 -4.360963292621318e-01 9.78757e-11 1.36069e-09 ----------------------------------------------------------------------------------------------------- 29 Se 1 -1.268869102146156e+00 -1.268869102421257e+00 2.75101e-10 1.66219e-09 2 -7.946436318182128e-01 -7.946436322113001e-01 3.93087e-10 8.09126e-10 3 -1.189748273758399e+00 -1.189748273359209e+00 3.99190e-10 2.01249e-09 ----------------------------------------------------------------------------------------------------- 30 Se 1 4.124483068963597e-01 4.124483067536750e-01 1.42685e-10 1.34565e-09 2 8.134121136947740e-01 8.134121137594298e-01 6.46558e-11 1.51802e-09 3 -4.846377032684786e-01 -4.846377037075936e-01 4.39115e-10 4.19594e-09 ----------------------------------------------------------------------------------------------------- 31 Cd 1 4.852314537039920e-02 4.852314536387844e-02 6.52076e-12 7.78318e-10 2 -7.042514887493860e-01 -7.042514898763959e-01 1.12701e-09 2.47146e-09 3 8.782810385074277e-01 8.782810382909765e-01 2.16451e-10 2.44293e-09 ----------------------------------------------------------------------------------------------------- 32 Te 1 -3.387650901726974e-02 -3.387650888589881e-02 1.31371e-10 3.30836e-09 2 9.803974986652316e-01 9.803975001067122e-01 1.44148e-09 3.50436e-09 3 7.090855183107960e-01 7.090855191918917e-01 8.81096e-10 7.01203e-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 = 18, direction = 3: |F_model - F_numer| error = ----------------------- = 1.30066e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.05646e-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 3.05646e-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.