!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_000 Supported species : Co Cu 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 = Co | a0 = 3.5365657806396484 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 4.844058390686214e-01 4.844058390637879e-01 4.83347e-12 5.59235e-11 2 -1.873245057955659e-01 -1.873245058009178e-01 5.35191e-12 9.68939e-12 3 -3.970657339793174e-01 -3.970657339776760e-01 1.64141e-12 7.81719e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.152455005524658e+00 -1.152455005529553e+00 4.89497e-12 7.44953e-11 2 1.019928950652365e-01 1.019928951153756e-01 5.01391e-11 1.59587e-10 3 1.284631084677859e+00 1.284631084695258e+00 1.73994e-11 1.24432e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 5.503008864863501e-01 5.503008864945877e-01 8.23763e-12 8.95632e-11 2 9.701145897511383e-01 9.701145897332062e-01 1.79321e-11 6.53191e-11 3 -9.430536420917450e-01 -9.430536421308551e-01 3.91100e-11 1.35599e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.834598281329793e+00 1.834598281266254e+00 6.35392e-11 5.27235e-10 2 3.372187363117622e-01 3.372187363242433e-01 1.24811e-11 1.61584e-10 3 5.131379645887562e-01 5.131379645938933e-01 5.13711e-12 5.80865e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.832254548413368e-01 -1.832254548512707e-01 9.93386e-12 3.25292e-10 2 3.324701399378128e-01 3.324701399537233e-01 1.59106e-11 1.19706e-10 3 9.781914450427963e-01 9.781914450522966e-01 9.50029e-12 1.65207e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -3.598660328028200e-01 -3.598660327837189e-01 1.91011e-11 1.87963e-10 2 3.927276298506535e-01 3.927276298393839e-01 1.12696e-11 3.29860e-11 3 2.864370881458561e-01 2.864370881390880e-01 6.76809e-12 2.57173e-09 * ----------------------------------------------------------------------------------------------------- 7 Co 1 1.758394584657615e+00 1.758394584648775e+00 8.84026e-12 5.19143e-11 2 -2.208160193143350e+00 -2.208160193110576e+00 3.27742e-11 4.95106e-11 3 -2.513199143001026e+00 -2.513199143006766e+00 5.73985e-12 1.40197e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -1.263278743083922e+00 -1.263278743089894e+00 5.97256e-12 1.75465e-10 2 -1.443018643242862e+00 -1.443018643214870e+00 2.79921e-11 2.04590e-10 3 -1.441599684102383e+00 -1.441599684102816e+00 4.32987e-13 7.12137e-11 ----------------------------------------------------------------------------------------------------- 9 Co 1 3.358340617557479e-01 3.358340617631163e-01 7.36838e-12 8.15202e-10 2 -5.935568799967006e-01 -5.935568800097231e-01 1.30225e-11 5.55507e-11 3 6.227125050849731e-01 6.227125050880395e-01 3.06644e-12 5.09008e-11 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.928097438657534e+00 -1.928097438645189e+00 1.23448e-11 3.11297e-09 * 2 -1.757324093967954e-01 -1.757324094009796e-01 4.18424e-12 2.06989e-10 3 -1.712138283716773e+00 -1.712138283728043e+00 1.12703e-11 5.36018e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 -8.232197838509057e-01 -8.232197838160082e-01 3.48974e-11 3.64062e-10 2 4.327613171180937e-01 4.327613171291916e-01 1.10978e-11 3.16586e-10 3 1.784153897331812e-01 1.784153897255140e-01 7.66717e-12 5.24804e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 7.263567582440373e-01 7.263567582931411e-01 4.91037e-11 6.20260e-09 * 2 3.272027902610394e-02 3.272027902636112e-02 2.57176e-13 1.16677e-09 3 2.196154828511248e-02 2.196154827785813e-02 7.25435e-12 3.38562e-11 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.445520878776114e+00 -1.445520878772998e+00 3.11595e-12 1.81348e-10 2 -1.580038778336274e+00 -1.580038778358444e+00 2.21703e-11 1.57331e-10 3 -2.319119152355507e+00 -2.319119152342563e+00 1.29443e-11 2.00749e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 2.895378415002587e-01 2.895378415007822e-01 5.23415e-13 2.16955e-11 2 6.937910161883549e-01 6.937910161870046e-01 1.35036e-12 6.20508e-11 3 -1.523195136846668e-01 -1.523195137165357e-01 3.18688e-11 1.06911e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.438926872216976e+00 2.438926872313392e+00 9.64158e-11 7.74596e-10 2 -1.795405448055932e+00 -1.795405448171612e+00 1.15680e-10 4.34770e-10 3 3.203789659187067e-01 3.203789659291076e-01 1.04009e-11 3.33646e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.483410853492960e+00 1.483410853493608e+00 6.47482e-13 3.09297e-10 2 1.556796386519574e+00 1.556796386503341e+00 1.62332e-11 2.10425e-10 3 2.302480735324203e+00 2.302480735309008e+00 1.51954e-11 9.16034e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 1.557184959193729e-02 1.557184960500192e-02 1.30646e-11 4.04084e-11 2 5.823672422230110e-01 5.823672422429355e-01 1.99245e-11 3.97027e-11 3 -5.359083321886661e-01 -5.359083322643642e-01 7.56981e-11 1.48906e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.835184707051285e-01 -3.835184707153532e-01 1.02247e-11 4.22539e-10 2 2.773427162073621e-01 2.773427162635750e-01 5.62129e-11 7.07777e-09 * 3 3.472977211414079e-01 3.472977211233516e-01 1.80564e-11 4.69742e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 1.608695740460704e+00 1.608695740475989e+00 1.52853e-11 5.90734e-11 2 1.834463938230435e-01 1.834463938298725e-01 6.82904e-12 3.29781e-09 * 3 6.490143840768396e-02 6.490143839972283e-02 7.96113e-12 2.07239e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.803277531773012e-01 1.803277531959747e-01 1.86735e-11 2.29133e-10 2 8.736398447938487e-01 8.736398447731359e-01 2.07128e-11 6.94095e-11 3 -4.663883243250440e-01 -4.663883243521053e-01 2.70612e-11 3.57159e-09 * ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.781296378174930e+00 -1.781296378199069e+00 2.41394e-11 2.35536e-10 2 7.919283698900983e-01 7.919283698805308e-01 9.56746e-12 1.99186e-10 3 1.507948897055873e+00 1.507948897089142e+00 3.32692e-11 2.71869e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.872567542368390e-01 -6.872567542075423e-01 2.92967e-11 3.86848e-10 2 1.704518791349711e+00 1.704518791316764e+00 3.29472e-11 1.12529e-10 3 2.065459881550363e+00 2.065459881485495e+00 6.48686e-11 1.33256e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 -5.283018796225778e-01 -5.283018796654614e-01 4.28836e-11 3.04461e-10 2 4.352243275442043e-01 4.352243274924971e-01 5.17071e-11 1.17323e-10 3 -3.290485484926066e-01 -3.290485484599360e-01 3.26705e-11 5.47403e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 4.791290534376360e-01 4.791290534408260e-01 3.19000e-12 3.67025e-10 2 -9.981400484543620e-02 -9.981400468850656e-02 1.56930e-10 4.74970e-09 * 3 -1.482946643358400e+00 -1.482946643367105e+00 8.70526e-12 2.22252e-09 * ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.292576302144441e+00 -1.292576302150059e+00 5.61751e-12 7.43507e-09 * 2 -8.652067828684505e-01 -8.652067828510028e-01 1.74477e-11 6.42156e-11 3 4.971907244293135e-01 4.971907244629121e-01 3.35986e-11 1.22557e-08 * ----------------------------------------------------------------------------------------------------- 26 Co 1 -1.871450202538286e-01 -1.871450203032861e-01 4.94575e-11 2.17346e-09 * 2 2.568661273963114e-01 2.568661273720783e-01 2.42331e-11 6.32217e-11 3 -5.392396478833059e-01 -5.392396477311935e-01 1.52112e-10 3.80378e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.290261294830110e+00 1.290261294823761e+00 6.34870e-12 2.56992e-10 2 -3.142674027308471e+00 -3.142674027327017e+00 1.85452e-11 4.34435e-11 3 -6.757841762571805e-02 -6.757841761227880e-02 1.34392e-11 2.73463e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.124422587498330e+00 -1.124422587506589e+00 8.25917e-12 4.66234e-11 2 1.336356641156548e+00 1.336356641139063e+00 1.74849e-11 1.73299e-09 3 -4.805835505207574e-01 -4.805835505252278e-01 4.47042e-12 3.36282e-09 * ----------------------------------------------------------------------------------------------------- 29 Co 1 -6.689013198848318e-01 -6.689013198800601e-01 4.77174e-12 2.39758e-10 2 4.867466371969610e-01 4.867466371935778e-01 3.38318e-12 3.50075e-10 3 2.018824185133034e+00 2.018824185258543e+00 1.25509e-10 8.84586e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -4.239734965087219e-01 -4.239734964583226e-01 5.03994e-11 2.30309e-10 2 1.257423313036651e+00 1.257423312988801e+00 4.78502e-11 2.85661e-10 3 1.175290873043559e+00 1.175290873011757e+00 3.18017e-11 2.84736e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -6.931063011468737e-01 -6.931063011076255e-01 3.92482e-11 8.71017e-11 2 -9.306041041108645e-01 -9.306041041382200e-01 2.73556e-11 1.22475e-10 3 -4.433915156838137e-01 -4.433915156840886e-01 2.74891e-13 4.29704e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 1.450410177463741e+00 1.450410177475039e+00 1.12972e-11 8.52822e-10 2 -1.491761728577898e-02 -1.491761726262547e-02 2.31535e-11 3.67079e-10 3 -3.616803145529472e-01 -3.616803145539876e-01 1.04039e-12 2.90424e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 1.55209e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.6133155822753906 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -1.042684353902937e-01 -1.042684353970711e-01 6.77738e-12 3.47565e-11 2 -2.306720713536730e-01 -2.306720712978386e-01 5.58343e-11 2.80223e-10 3 -1.362646372448904e-01 -1.362646372490149e-01 4.12445e-12 1.46411e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -9.246829016899166e-01 -9.246829016941487e-01 4.23206e-12 2.57082e-10 2 2.237204617274280e-01 2.237204617235249e-01 3.90302e-12 8.20719e-11 3 7.179060902114737e-01 7.179060901995273e-01 1.19463e-11 2.20607e-09 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 -8.183199810369817e-01 -8.183199810366449e-01 3.36731e-13 6.29885e-12 2 5.442537447595042e-01 5.442537447634745e-01 3.97038e-12 5.10741e-11 3 -1.046711571659489e-01 -1.046711571783846e-01 1.24357e-11 5.03043e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 7.420719542230230e-01 7.420719542118354e-01 1.11876e-11 1.02854e-11 2 2.090501341660254e-01 2.090501342096314e-01 4.36060e-11 2.60669e-10 3 5.919877196298491e-01 5.919877197042498e-01 7.44007e-11 1.66171e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 5.488497123985830e-01 5.488497124047129e-01 6.12987e-12 1.90715e-10 2 1.279067375813229e-01 1.279067376265007e-01 4.51778e-11 6.08589e-10 3 7.994337471595211e-01 7.994337471771275e-01 1.76064e-11 2.52931e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -6.735164033321323e-01 -6.735164034280268e-01 9.58945e-11 1.34610e-10 2 -6.590992561255309e-01 -6.590992560940071e-01 3.15238e-11 1.36461e-09 3 1.716774752967172e-01 1.716774753136577e-01 1.69405e-11 1.47568e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 2.606498068772420e-01 2.606498068837811e-01 6.53910e-12 2.11044e-10 2 4.630085941990059e-01 4.630085942141959e-01 1.51901e-11 3.41803e-10 3 -4.455679347730521e-01 -4.455679347205373e-01 5.25148e-11 3.17207e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -3.885914547288884e-01 -3.885914547391700e-01 1.02816e-11 1.12683e-10 2 2.846667405537059e+00 2.846667405575141e+00 3.80820e-11 2.38785e-10 3 -4.075312150406234e+00 -4.075312150358741e+00 4.74936e-11 2.60117e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 3.461876343917843e-01 3.461876343795735e-01 1.22108e-11 6.12858e-11 2 -6.489608454223582e-01 -6.489608454776222e-01 5.52640e-11 1.47577e-10 3 5.102376546872590e-01 5.102376546660456e-01 2.12134e-11 8.65398e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 1.240611701085413e+00 1.240611701068661e+00 1.67528e-11 5.35794e-11 2 -4.473680559781368e-01 -4.473680559784793e-01 3.42448e-13 2.17276e-11 3 -1.149729718435421e-01 -1.149729718403355e-01 3.20664e-12 1.52016e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 3.646748445623134e-01 3.646748445414899e-01 2.08235e-11 5.93434e-09 * 2 1.598220343291801e+00 1.598220343276806e+00 1.49951e-11 1.14618e-10 3 -1.543937886962683e+00 -1.543937886951586e+00 1.10969e-11 1.10226e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -3.211035717214077e-01 -3.211035717228909e-01 1.48320e-12 1.15707e-09 2 -4.900364903005026e-01 -4.900364903202001e-01 1.96975e-11 1.84290e-11 3 1.174849889847350e+00 1.174849889892321e+00 4.49711e-11 3.61962e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -4.743710226578239e-01 -4.743710226254175e-01 3.24064e-11 1.38839e-08 * 2 8.693949837117662e-01 8.693949836803185e-01 3.14476e-11 2.68398e-10 3 -1.152631584976584e+00 -1.152631584886774e+00 8.98099e-11 2.54342e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.330697931889615e-01 -5.330697931863212e-01 2.64033e-12 1.20816e-10 2 -1.111772551302444e+00 -1.111772551334741e+00 3.22968e-11 1.89440e-10 3 5.361422449018016e-01 5.361422449150757e-01 1.32740e-11 2.30276e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.397918529248463e+00 2.397918529305932e+00 5.74687e-11 2.18690e-09 * 2 -9.054264483554144e-01 -9.054264483808389e-01 2.54244e-11 5.91841e-10 3 6.577031445640591e-01 6.577031445665865e-01 2.52742e-12 2.24772e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.689747781315801e+00 -1.689747781214247e+00 1.01554e-10 6.92725e-10 2 1.104610244809942e+00 1.104610244853958e+00 4.40157e-11 4.35898e-10 3 -2.070034407084199e-02 -2.070034407883082e-02 7.98882e-12 2.38562e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 1.004428101345126e+00 1.004428101340641e+00 4.48486e-12 2.80962e-09 * 2 9.734479621151080e-01 9.734479621135907e-01 1.51723e-12 2.98630e-11 3 -8.151469259407046e-02 -8.151469261073753e-02 1.66671e-11 2.26545e-09 * ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.735585674634130e+00 -1.735585674656898e+00 2.27682e-11 6.54908e-10 2 -2.049578524340066e+00 -2.049578524295332e+00 4.47344e-11 1.75992e-10 3 -1.066449221038286e-01 -1.066449221669496e-01 6.31211e-11 2.72016e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -7.666989946880765e-01 -7.666989946992109e-01 1.11344e-11 3.48759e-11 2 2.517811201950050e-01 2.517811201966352e-01 1.63025e-12 2.67647e-09 * 3 -1.139288824174206e+00 -1.139288824178392e+00 4.18554e-12 1.46236e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.584704688794312e-01 5.584704688474490e-01 3.19822e-11 4.48402e-10 2 -2.659252361405299e-01 -2.659252361462486e-01 5.71870e-12 1.87838e-10 3 -8.484014524333097e-01 -8.484014524364082e-01 3.09852e-12 8.35251e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -7.662783992553048e-01 -7.662783992452501e-01 1.00547e-11 1.42955e-10 2 -4.791077717724761e+00 -4.791077717721095e+00 3.66551e-12 1.94065e-10 3 3.501079245989838e+00 3.501079245977792e+00 1.20455e-11 9.81215e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 3.157543088773039e+00 3.157543088747854e+00 2.51852e-11 1.18693e-10 2 -9.012987142961043e-01 -9.012987143395906e-01 4.34863e-11 1.27133e-10 3 -1.170729711058146e+00 -1.170729711008806e+00 4.93394e-11 8.11722e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.156124164478161e-01 -6.156124164712486e-01 2.34326e-11 1.03312e-10 2 6.196936498435515e-01 6.196936498624878e-01 1.89363e-11 8.80742e-11 3 -9.928880565758371e-01 -9.928880565520801e-01 2.37570e-11 6.83591e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 6.904621338484871e-01 6.904621338607421e-01 1.22550e-11 5.77205e-10 2 1.064560930960393e+00 1.064560930951691e+00 8.70259e-12 3.80800e-10 3 2.323788835958031e+00 2.323788835965463e+00 7.43139e-12 8.45005e-09 * ----------------------------------------------------------------------------------------------------- 25 Cu 1 6.442865480622100e-01 6.442865480692525e-01 7.04248e-12 3.82873e-11 2 -3.547487783093431e-01 -3.547487783377545e-01 2.84113e-11 1.86837e-09 * 3 3.623022242995831e-01 3.623022243555933e-01 5.60101e-11 9.42593e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 3.927904680975636e-01 3.927904684416412e-01 3.44078e-10 3.59153e-10 2 7.045703465744776e-02 7.045703488418849e-02 2.26741e-10 2.72106e-10 3 -5.855082634750831e+00 -5.855082634707630e+00 4.32010e-11 7.33152e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -1.406159602811333e+00 -1.406159602813024e+00 1.69043e-12 2.39937e-09 * 2 -1.245044161529313e+00 -1.245044161662491e+00 1.33178e-10 1.16979e-09 3 8.624147808856254e-01 8.624147809099368e-01 2.43114e-11 2.19554e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.675382898331978e+00 -2.675382898350888e+00 1.89102e-11 4.82714e-10 2 -7.146436746819357e-02 -7.146436750717113e-02 3.89776e-11 5.52113e-11 3 2.234890940057705e+00 2.234890939939264e+00 1.18441e-10 2.09360e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.238221745825689e+00 -1.238221745932652e+00 1.06963e-10 2.71703e-10 2 2.009861900119829e+00 2.009861899975929e+00 1.43900e-10 3.31714e-09 * 3 4.821178951521933e-01 4.821178951544871e-01 2.29372e-12 2.26480e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -4.005604800023813e-01 -4.005604799787129e-01 2.36685e-11 2.70094e-09 * 2 -4.264719191410679e-01 -4.264719191993607e-01 5.82929e-11 3.64313e-10 3 7.004418435704891e-01 7.004418435802285e-01 9.73943e-12 1.09015e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -5.204777441263669e-01 -5.204777441247768e-01 1.59017e-12 1.95512e-10 2 1.000233527550740e+00 1.000233527548863e+00 1.87761e-12 2.83009e-10 3 3.286029910182596e-01 3.286029910125740e-01 5.68556e-12 4.06664e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 3.703704309392605e+00 3.703704309408872e+00 1.62679e-11 3.79980e-10 2 6.220763625615100e-01 6.220763625096107e-01 5.18993e-11 1.55316e-10 3 1.833032237904252e+00 1.833032237908447e+00 4.19575e-12 4.08620e-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 = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 3.21814e-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 = Co Cu | a0 = 3.593490159282374 | (Configuration in file "config-CoCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 7.354982368379881e-01 7.354982368363592e-01 1.62892e-12 4.91746e-11 2 7.655911564227746e-01 7.655911564215789e-01 1.19571e-12 7.09773e-11 3 5.900640306304979e-01 5.900640306253891e-01 5.10880e-12 1.51471e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 -6.270695993610169e-01 -6.270695993346834e-01 2.63335e-11 2.82313e-10 2 -3.274773248136687e-01 -3.274773248190112e-01 5.34250e-12 4.57276e-10 3 1.445575844029096e+00 1.445575844041690e+00 1.25944e-11 1.78344e-11 ----------------------------------------------------------------------------------------------------- 3 Co 1 -5.577532064316637e-01 -5.577532063999853e-01 3.16784e-11 7.20217e-11 2 8.921460565208027e-01 8.921460565101251e-01 1.06776e-11 1.15214e-10 3 -8.082678532886028e-02 -8.082678534651457e-02 1.76543e-11 6.10154e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -6.204247416565325e-01 -6.204247416391314e-01 1.74011e-11 1.18914e-10 2 -3.372736199505399e+00 -3.372736199529441e+00 2.40421e-11 1.16890e-10 3 -8.678464523148381e-01 -8.678464523164302e-01 1.59206e-12 1.55182e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.259188853792718e-01 1.259188853484691e-01 3.08027e-11 1.57504e-10 2 7.610388374011995e-01 7.610388373887921e-01 1.24074e-11 6.88480e-11 3 7.996342159469506e-01 7.996342159581898e-01 1.12392e-11 5.37276e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -2.093614814634919e-01 -2.093614814721690e-01 8.67717e-12 2.38058e-10 2 -1.042886977893595e-02 -1.042886978251430e-02 3.57835e-12 9.14852e-10 3 3.217867956295961e-02 3.217867955352179e-02 9.43783e-12 4.35192e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -5.422382628050471e-01 -5.422382627842357e-01 2.08114e-11 8.01907e-10 2 3.345005066216112e-01 3.345005066658377e-01 4.42265e-11 1.35876e-09 * 3 -8.345355178344515e-01 -8.345355178913186e-01 5.68672e-11 1.65862e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.549211059944525e+00 -2.549211059931510e+00 1.30158e-11 9.11289e-11 2 -2.492411995402430e+00 -2.492411995407668e+00 5.23803e-12 2.29807e-10 3 -2.309179976431702e-01 -2.309179976308445e-01 1.23257e-11 1.43872e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 6.871616135654391e-01 6.871616135602979e-01 5.14122e-12 4.99181e-11 2 -1.041812109208078e-01 -1.041812109215126e-01 7.04839e-13 2.31031e-09 * 3 -2.207436173596481e-01 -2.207436173593216e-01 3.26433e-13 5.95717e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -4.873437940088060e+00 -4.873437940122712e+00 3.46523e-11 2.35970e-10 2 2.182729039006056e-01 2.182729038955290e-01 5.07661e-12 1.88607e-10 3 -3.569336434069160e+00 -3.569336434039271e+00 2.98894e-11 4.70362e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 2.075346257152467e+00 2.075346257102806e+00 4.96612e-11 3.86204e-10 2 2.087808884730415e+00 2.087808884753931e+00 2.35163e-11 1.49469e-10 3 -1.268540215839561e+00 -1.268540215876704e+00 3.71436e-11 2.12231e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 8.334253218529698e-01 8.334253218570187e-01 4.04887e-12 1.20846e-10 2 1.425786624116638e-01 1.425786624163914e-01 4.72763e-12 1.25405e-12 3 5.905385908544384e-01 5.905385908804931e-01 2.60547e-11 2.38230e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 1.065530759552851e+00 1.065530759541552e+00 1.12983e-11 1.71915e-10 2 -8.068714713613137e-01 -8.068714713145099e-01 4.68038e-11 1.08889e-10 3 4.029034519315287e-02 4.029034522141003e-02 2.82572e-11 2.68884e-09 * ----------------------------------------------------------------------------------------------------- 14 Co 1 -8.897421374436449e-01 -8.897421374419222e-01 1.72273e-12 7.87670e-10 2 -8.254370045155123e-01 -8.254370045208717e-01 5.35938e-12 9.99423e-11 3 5.627228668441476e-01 5.627228668261046e-01 1.80430e-11 1.54662e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.381567017963565e+00 2.381567017954938e+00 8.62688e-12 7.31624e-11 2 1.280555233064193e+00 1.280555233050716e+00 1.34766e-11 1.67069e-10 3 -2.434622750880956e+00 -2.434622750837033e+00 4.39235e-11 6.16351e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 4.583616726523327e+00 4.583616726520006e+00 3.32090e-12 4.20777e-09 * 2 -4.118746557027103e-01 -4.118746556856135e-01 1.70968e-11 1.37982e-10 3 4.678807346624065e+00 4.678807346611456e+00 1.26095e-11 2.03106e-09 * ----------------------------------------------------------------------------------------------------- 17 Co 1 8.228331625807146e-01 8.228331625823446e-01 1.63003e-12 3.00171e-11 2 4.835638248826042e-01 4.835638248818542e-01 7.50067e-13 5.59531e-11 3 8.370801058257053e-02 8.370801054473732e-02 3.78332e-11 8.20722e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 9.079224772342515e-02 9.079224773152864e-02 8.10349e-12 3.64949e-10 2 5.819197136801605e-01 5.819197136097050e-01 7.04555e-11 1.14377e-09 3 -1.232621578277753e+00 -1.232621578222264e+00 5.54894e-11 1.69838e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -4.716002714083234e-01 -4.716002714032640e-01 5.05934e-12 1.13484e-10 2 2.347106450202956e-02 2.347106451054731e-02 8.51775e-12 1.09767e-10 3 -5.763338528060675e-03 -5.763338516237934e-03 1.18227e-11 4.64220e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 -8.283026893813433e-01 -8.283026893776001e-01 3.74323e-12 6.05038e-11 2 -8.033254441395982e-01 -8.033254441087633e-01 3.08349e-11 2.35679e-10 3 -5.820151898117339e-01 -5.820151898510300e-01 3.92960e-11 4.16719e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.351886974916625e+00 -1.351886974949650e+00 3.30245e-11 1.20789e-10 2 -1.405647742731888e+00 -1.405647742712119e+00 1.97691e-11 1.57105e-11 3 -7.710250601629010e-01 -7.710250601367169e-01 2.61841e-11 3.61986e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 1.510583643427985e+00 1.510583643443406e+00 1.54212e-11 2.90076e-10 2 1.145285789049830e+00 1.145285789057806e+00 7.97651e-12 1.79532e-10 3 7.715163923864347e-01 7.715163924011014e-01 1.46667e-11 4.17991e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -4.740253545231002e-01 -4.740253545090696e-01 1.40307e-11 1.10773e-10 2 3.030785148379429e-01 3.030785148500363e-01 1.20934e-11 6.13133e-11 3 -1.840680413303227e-01 -1.840680413954166e-01 6.50939e-11 1.31127e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 7.737709250716547e-01 7.737709250631096e-01 8.54505e-12 2.21817e-11 2 -9.134837818172062e-01 -9.134837817826381e-01 3.45681e-11 4.49974e-09 * 3 1.293266499052653e+00 1.293266499052224e+00 4.29656e-13 1.99761e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.869872362270351e-01 -1.869872361526731e-01 7.43620e-11 1.67990e-10 2 7.230065488312419e-01 7.230065489325386e-01 1.01297e-10 5.29580e-10 3 1.450484619109062e+00 1.450484619158483e+00 4.94205e-11 2.68922e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -6.875778697494013e-01 -6.875778697637939e-01 1.43926e-11 1.29473e-09 * 2 7.596141490172976e-01 7.596141490351526e-01 1.78549e-11 1.62630e-10 3 -1.892864703296855e+00 -1.892864703296782e+00 7.30527e-14 1.29928e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.387373460989998e+00 1.387373461035487e+00 4.54896e-11 1.60469e-09 * 2 -1.690224750692896e+00 -1.690224750688733e+00 4.16289e-12 1.31377e-10 3 1.363495132532947e+00 1.363495132544543e+00 1.15967e-11 1.69967e-09 * ----------------------------------------------------------------------------------------------------- 28 Cu 1 -4.196596898693227e-01 -4.196596898980822e-01 2.87596e-11 1.44369e-09 * 2 6.540587397764628e-01 6.540587397762447e-01 2.18048e-13 6.92734e-10 3 -3.680562226131768e-01 -3.680562225964466e-01 1.67302e-11 3.54340e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 -1.953964512682609e+00 -1.953964512901433e+00 2.18824e-10 3.17481e-10 2 1.433981283143382e+00 1.433981283161827e+00 1.84450e-11 1.61728e-10 3 7.674980401553056e-01 7.674980401223882e-01 3.29174e-11 4.46010e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -4.979877387657353e-02 -4.979877388635451e-02 9.78098e-12 7.41942e-11 2 6.683425111439226e-01 6.683425111340361e-01 9.88654e-12 1.65374e-09 * 3 1.244197762963005e+00 1.244197762966471e+00 3.46589e-12 1.02356e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -2.765274904644993e-01 -2.765274904617624e-01 2.73692e-12 1.64186e-10 2 6.269411612195640e-01 6.269411612231202e-01 3.55616e-12 1.00550e-09 3 -6.154149130027239e-01 -6.154149129819639e-01 2.07599e-11 2.13425e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 4.961510336711606e-01 4.961510337435575e-01 7.23968e-11 3.00457e-10 2 -7.216550897753358e-01 -7.216550898637136e-01 8.83779e-11 1.01383e-10 3 -5.547795581731154e-01 -5.547795582163317e-01 4.32163e-11 1.38638e-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 = 19, direction = 3: |F_model - F_numer| error = ----------------------- = 2.05137e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.21814e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 3.21814e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.