!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 4.844058390637883e-01 4.83308e-12 5.59233e-11 2 -1.873245057955659e-01 -1.873245058009179e-01 5.35205e-12 9.68947e-12 3 -3.970657339793174e-01 -3.970657339776764e-01 1.64102e-12 7.81718e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.152455005524658e+00 -1.152455005529554e+00 4.89653e-12 7.44955e-11 2 1.019928950652365e-01 1.019928951153757e-01 5.01392e-11 1.59587e-10 3 1.284631084677859e+00 1.284631084695258e+00 1.73994e-11 1.24431e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 5.503008864863501e-01 5.503008864945882e-01 8.23808e-12 8.95627e-11 2 9.701145897511383e-01 9.701145897332071e-01 1.79312e-11 6.53193e-11 3 -9.430536420917450e-01 -9.430536421308549e-01 3.91098e-11 1.35599e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.834598281329793e+00 1.834598281266255e+00 6.35378e-11 5.27237e-10 2 3.372187363117622e-01 3.372187363242436e-01 1.24814e-11 1.61584e-10 3 5.131379645887562e-01 5.131379645938936e-01 5.13745e-12 5.80866e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.832254548413368e-01 -1.832254548512709e-01 9.93403e-12 3.25292e-10 2 3.324701399378128e-01 3.324701399537235e-01 1.59108e-11 1.19706e-10 3 9.781914450427963e-01 9.781914450522976e-01 9.50129e-12 1.65207e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -3.598660328028200e-01 -3.598660327837192e-01 1.91008e-11 1.87963e-10 2 3.927276298506535e-01 3.927276298393842e-01 1.12693e-11 3.29861e-11 3 2.864370881458561e-01 2.864370881390878e-01 6.76831e-12 2.57173e-09 * ----------------------------------------------------------------------------------------------------- 7 Co 1 1.758394584657615e+00 1.758394584648776e+00 8.83937e-12 5.19154e-11 2 -2.208160193143350e+00 -2.208160193110578e+00 3.27725e-11 4.95075e-11 3 -2.513199143001026e+00 -2.513199143006768e+00 5.74163e-12 1.40200e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -1.263278743083922e+00 -1.263278743089895e+00 5.97344e-12 1.75466e-10 2 -1.443018643242862e+00 -1.443018643214871e+00 2.79912e-11 2.04590e-10 3 -1.441599684102383e+00 -1.441599684102817e+00 4.33875e-13 7.12137e-11 ----------------------------------------------------------------------------------------------------- 9 Co 1 3.358340617557479e-01 3.358340617631161e-01 7.36822e-12 8.15202e-10 2 -5.935568799967006e-01 -5.935568800097234e-01 1.30228e-11 5.55503e-11 3 6.227125050849731e-01 6.227125050880400e-01 3.06688e-12 5.09013e-11 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.928097438657534e+00 -1.928097438645189e+00 1.23455e-11 3.11297e-09 * 2 -1.757324093967954e-01 -1.757324094009798e-01 4.18440e-12 2.06988e-10 3 -1.712138283716773e+00 -1.712138283728045e+00 1.12719e-11 5.36018e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 -8.232197838509057e-01 -8.232197838160089e-01 3.48968e-11 3.64062e-10 2 4.327613171180937e-01 4.327613171291920e-01 1.10982e-11 3.16586e-10 3 1.784153897331812e-01 1.784153897255142e-01 7.66701e-12 5.24804e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 7.263567582440373e-01 7.263567582931406e-01 4.91033e-11 6.20260e-09 * 2 3.272027902610394e-02 3.272027902636110e-02 2.57155e-13 1.16677e-09 3 2.196154828511248e-02 2.196154827785815e-02 7.25433e-12 3.38562e-11 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.445520878776114e+00 -1.445520878772999e+00 3.11506e-12 1.81348e-10 2 -1.580038778336274e+00 -1.580038778358446e+00 2.21716e-11 1.57330e-10 3 -2.319119152355507e+00 -2.319119152342565e+00 1.29421e-11 2.00747e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 2.895378415002587e-01 2.895378415007824e-01 5.23637e-13 2.16957e-11 2 6.937910161883549e-01 6.937910161870052e-01 1.34970e-12 6.20514e-11 3 -1.523195136846668e-01 -1.523195137165357e-01 3.18689e-11 1.06910e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.438926872216976e+00 2.438926872313394e+00 9.64180e-11 7.74596e-10 2 -1.795405448055932e+00 -1.795405448171613e+00 1.15682e-10 4.34770e-10 3 3.203789659187067e-01 3.203789659291080e-01 1.04012e-11 3.33646e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.483410853492960e+00 1.483410853493609e+00 6.48592e-13 3.09297e-10 2 1.556796386519574e+00 1.556796386503342e+00 1.62323e-11 2.10426e-10 3 2.302480735324203e+00 2.302480735309010e+00 1.51932e-11 9.16030e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 1.557184959193729e-02 1.557184960500193e-02 1.30646e-11 4.04084e-11 2 5.823672422230110e-01 5.823672422429365e-01 1.99255e-11 3.97034e-11 3 -5.359083321886661e-01 -5.359083322643644e-01 7.56983e-11 1.48905e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.835184707051285e-01 -3.835184707153534e-01 1.02249e-11 4.22539e-10 2 2.773427162073621e-01 2.773427162635749e-01 5.62128e-11 7.07777e-09 * 3 3.472977211414079e-01 3.472977211233518e-01 1.80562e-11 4.69742e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 1.608695740460704e+00 1.608695740475991e+00 1.52867e-11 5.90727e-11 2 1.834463938230435e-01 1.834463938298724e-01 6.82895e-12 3.29781e-09 * 3 6.490143840768396e-02 6.490143839972287e-02 7.96109e-12 2.07239e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.803277531773012e-01 1.803277531959749e-01 1.86737e-11 2.29133e-10 2 8.736398447938487e-01 8.736398447731367e-01 2.07120e-11 6.94095e-11 3 -4.663883243250440e-01 -4.663883243521050e-01 2.70610e-11 3.57159e-09 * ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.781296378174930e+00 -1.781296378199071e+00 2.41411e-11 2.35535e-10 2 7.919283698900983e-01 7.919283698805314e-01 9.56690e-12 1.99186e-10 3 1.507948897055873e+00 1.507948897089143e+00 3.32705e-11 2.71869e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.872567542368390e-01 -6.872567542075428e-01 2.92961e-11 3.86848e-10 2 1.704518791349711e+00 1.704518791316765e+00 3.29456e-11 1.12529e-10 3 2.065459881550363e+00 2.065459881485497e+00 6.48663e-11 1.33256e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 -5.283018796225778e-01 -5.283018796654618e-01 4.28840e-11 3.04461e-10 2 4.352243275442043e-01 4.352243274924975e-01 5.17067e-11 1.17323e-10 3 -3.290485484926066e-01 -3.290485484599363e-01 3.26703e-11 5.47403e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 4.791290534376360e-01 4.791290534408263e-01 3.19034e-12 3.67025e-10 2 -9.981400484543620e-02 -9.981400468850654e-02 1.56930e-10 4.74970e-09 * 3 -1.482946643358400e+00 -1.482946643367105e+00 8.70481e-12 2.22252e-09 * ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.292576302144441e+00 -1.292576302150058e+00 5.61706e-12 7.43507e-09 * 2 -8.652067828684505e-01 -8.652067828510035e-01 1.74470e-11 6.42156e-11 3 4.971907244293135e-01 4.971907244629118e-01 3.35983e-11 1.22557e-08 * ----------------------------------------------------------------------------------------------------- 26 Co 1 -1.871450202538286e-01 -1.871450203032860e-01 4.94575e-11 2.17346e-09 * 2 2.568661273963114e-01 2.568661273720786e-01 2.42328e-11 6.32215e-11 3 -5.392396478833059e-01 -5.392396477311939e-01 1.52112e-10 3.80378e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.290261294830110e+00 1.290261294823762e+00 6.34759e-12 2.56992e-10 2 -3.142674027308471e+00 -3.142674027327020e+00 1.85483e-11 4.34426e-11 3 -6.757841762571805e-02 -6.757841761227884e-02 1.34392e-11 2.73463e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.124422587498330e+00 -1.124422587506591e+00 8.26028e-12 4.66229e-11 2 1.336356641156548e+00 1.336356641139063e+00 1.74856e-11 1.73299e-09 3 -4.805835505207574e-01 -4.805835505252276e-01 4.47020e-12 3.36282e-09 * ----------------------------------------------------------------------------------------------------- 29 Co 1 -6.689013198848318e-01 -6.689013198800607e-01 4.77107e-12 2.39758e-10 2 4.867466371969610e-01 4.867466371935782e-01 3.38274e-12 3.50075e-10 3 2.018824185133034e+00 2.018824185258544e+00 1.25511e-10 8.84587e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -4.239734965087219e-01 -4.239734964583229e-01 5.03990e-11 2.30309e-10 2 1.257423313036651e+00 1.257423312988802e+00 4.78495e-11 2.85660e-10 3 1.175290873043559e+00 1.175290873011758e+00 3.18008e-11 2.84736e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -6.931063011468737e-01 -6.931063011076259e-01 3.92477e-11 8.71019e-11 2 -9.306041041108645e-01 -9.306041041382208e-01 2.73563e-11 1.22476e-10 3 -4.433915156838137e-01 -4.433915156840890e-01 2.75224e-13 4.29704e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 1.450410177463741e+00 1.450410177475040e+00 1.12985e-11 8.52822e-10 2 -1.491761728577898e-02 -1.491761726262549e-02 2.31535e-11 3.67079e-10 3 -3.616803145529472e-01 -3.616803145539877e-01 1.04050e-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 -1.042684353970712e-01 6.77745e-12 3.47564e-11 2 -2.306720713536730e-01 -2.306720712978388e-01 5.58341e-11 2.80223e-10 3 -1.362646372448904e-01 -1.362646372490150e-01 4.12453e-12 1.46411e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -9.246829016899166e-01 -9.246829016941495e-01 4.23284e-12 2.57082e-10 2 2.237204617274280e-01 2.237204617235251e-01 3.90282e-12 8.20718e-11 3 7.179060902114737e-01 7.179060901995271e-01 1.19466e-11 2.20607e-09 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 -8.183199810369817e-01 -8.183199810366455e-01 3.36176e-13 6.29885e-12 2 5.442537447595042e-01 5.442537447634752e-01 3.97105e-12 5.10735e-11 3 -1.046711571659489e-01 -1.046711571783847e-01 1.24358e-11 5.03043e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 7.420719542230230e-01 7.420719542118362e-01 1.11867e-11 1.02859e-11 2 2.090501341660254e-01 2.090501342096316e-01 4.36062e-11 2.60669e-10 3 5.919877196298491e-01 5.919877197042500e-01 7.44009e-11 1.66171e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 5.488497123985830e-01 5.488497124047135e-01 6.13043e-12 1.90716e-10 2 1.279067375813229e-01 1.279067376265008e-01 4.51779e-11 6.08590e-10 3 7.994337471595211e-01 7.994337471771281e-01 1.76070e-11 2.52931e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -6.735164033321323e-01 -6.735164034280284e-01 9.58962e-11 1.34609e-10 2 -6.590992561255309e-01 -6.590992560940079e-01 3.15230e-11 1.36461e-09 3 1.716774752967172e-01 1.716774753136578e-01 1.69406e-11 1.47568e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 2.606498068772420e-01 2.606498068837814e-01 6.53932e-12 2.11044e-10 2 4.630085941990059e-01 4.630085942141963e-01 1.51905e-11 3.41802e-10 3 -4.455679347730521e-01 -4.455679347205377e-01 5.25144e-11 3.17207e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -3.885914547288893e-01 -3.885914547391703e-01 1.02810e-11 1.12682e-10 2 2.846667405537065e+00 2.846667405575143e+00 3.80775e-11 2.38785e-10 3 -4.075312150406241e+00 -4.075312150358745e+00 4.74953e-11 2.60117e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 3.461876343917843e-01 3.461876343795737e-01 1.22106e-11 6.12860e-11 2 -6.489608454223582e-01 -6.489608454776228e-01 5.52646e-11 1.47576e-10 3 5.102376546872590e-01 5.102376546660462e-01 2.12128e-11 8.65398e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 1.240611701085413e+00 1.240611701068661e+00 1.67519e-11 5.35794e-11 2 -4.473680559781368e-01 -4.473680559784797e-01 3.42892e-13 2.17274e-11 3 -1.149729718435421e-01 -1.149729718403354e-01 3.20670e-12 1.52016e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 3.646748445623134e-01 3.646748445414896e-01 2.08237e-11 5.93434e-09 * 2 1.598220343291801e+00 1.598220343276810e+00 1.49911e-11 1.14615e-10 3 -1.543937886962683e+00 -1.543937886951587e+00 1.10956e-11 1.10225e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -3.211035717214077e-01 -3.211035717228908e-01 1.48309e-12 1.15707e-09 2 -4.900364903005026e-01 -4.900364903202005e-01 1.96979e-11 1.84289e-11 3 1.174849889847350e+00 1.174849889892322e+00 4.49725e-11 3.61959e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -4.743710226578239e-01 -4.743710226254174e-01 3.24065e-11 1.38839e-08 * 2 8.693949837117662e-01 8.693949836803192e-01 3.14470e-11 2.68397e-10 3 -1.152631584976584e+00 -1.152631584886775e+00 8.98090e-11 2.54342e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.330697931889615e-01 -5.330697931863221e-01 2.63944e-12 1.20815e-10 2 -1.111772551302444e+00 -1.111772551334742e+00 3.22979e-11 1.89438e-10 3 5.361422449018016e-01 5.361422449150763e-01 1.32747e-11 2.30275e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.397918529248463e+00 2.397918529305934e+00 5.74709e-11 2.18690e-09 * 2 -9.054264483554144e-01 -9.054264483808395e-01 2.54251e-11 5.91841e-10 3 6.577031445640591e-01 6.577031445665866e-01 2.52753e-12 2.24778e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.689747781315801e+00 -1.689747781214245e+00 1.01557e-10 6.92729e-10 2 1.104610244809942e+00 1.104610244853959e+00 4.40170e-11 4.35899e-10 3 -2.070034407084199e-02 -2.070034407883084e-02 7.98885e-12 2.38562e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 1.004428101345126e+00 1.004428101340640e+00 4.48552e-12 2.80962e-09 * 2 9.734479621151080e-01 9.734479621135916e-01 1.51634e-12 2.98630e-11 3 -8.151469259407046e-02 -8.151469261073749e-02 1.66670e-11 2.26545e-09 * ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.735585674634130e+00 -1.735585674656900e+00 2.27696e-11 6.54909e-10 2 -2.049578524340066e+00 -2.049578524295334e+00 4.47322e-11 1.75993e-10 3 -1.066449221038286e-01 -1.066449221669497e-01 6.31211e-11 2.72016e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -7.666989946880765e-01 -7.666989946992113e-01 1.11349e-11 3.48753e-11 2 2.517811201950050e-01 2.517811201966351e-01 1.63014e-12 2.67647e-09 * 3 -1.139288824174206e+00 -1.139288824178393e+00 4.18687e-12 1.46232e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.584704688794312e-01 5.584704688474494e-01 3.19818e-11 4.48402e-10 2 -2.659252361405299e-01 -2.659252361462489e-01 5.71893e-12 1.87838e-10 3 -8.484014524333097e-01 -8.484014524364087e-01 3.09908e-12 8.35251e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -7.662783992553039e-01 -7.662783992452508e-01 1.00532e-11 1.42955e-10 2 -4.791077717724767e+00 -4.791077717721099e+00 3.66818e-12 1.94063e-10 3 3.501079245989844e+00 3.501079245977794e+00 1.20504e-11 9.81180e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 3.157543088773039e+00 3.157543088747857e+00 2.51821e-11 1.18693e-10 2 -9.012987142961043e-01 -9.012987143395914e-01 4.34871e-11 1.27133e-10 3 -1.170729711058146e+00 -1.170729711008807e+00 4.93385e-11 8.11722e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.156124164478161e-01 -6.156124164712491e-01 2.34330e-11 1.03312e-10 2 6.196936498435515e-01 6.196936498624884e-01 1.89370e-11 8.80742e-11 3 -9.928880565758371e-01 -9.928880565520808e-01 2.37563e-11 6.83591e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 6.904621338484871e-01 6.904621338607425e-01 1.22554e-11 5.77205e-10 2 1.064560930960393e+00 1.064560930951692e+00 8.70126e-12 3.80800e-10 3 2.323788835958031e+00 2.323788835965461e+00 7.43006e-12 8.45005e-09 * ----------------------------------------------------------------------------------------------------- 25 Cu 1 6.442865480622100e-01 6.442865480692530e-01 7.04303e-12 3.82865e-11 2 -3.547487783093431e-01 -3.547487783377543e-01 2.84112e-11 1.86837e-09 * 3 3.623022242995831e-01 3.623022243555934e-01 5.60103e-11 9.42592e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 3.927904680975654e-01 3.927904684416410e-01 3.44076e-10 3.59152e-10 2 7.045703465744754e-02 7.045703488418856e-02 2.26741e-10 2.72106e-10 3 -5.855082634750833e+00 -5.855082634707635e+00 4.31974e-11 7.33150e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -1.406159602811333e+00 -1.406159602813025e+00 1.69176e-12 2.39937e-09 * 2 -1.245044161529313e+00 -1.245044161662492e+00 1.33179e-10 1.16979e-09 3 8.624147808856254e-01 8.624147809099376e-01 2.43122e-11 2.19554e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.675382898331979e+00 -2.675382898263115e+00 6.88640e-11 3.75578e-10 2 -7.146436746819335e-02 -7.146436750717118e-02 3.89778e-11 5.52113e-11 3 2.234890940057707e+00 2.234890939939267e+00 1.18440e-10 2.09360e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.238221745825689e+00 -1.238221745932653e+00 1.06964e-10 2.71702e-10 2 2.009861900119829e+00 2.009861899975930e+00 1.43899e-10 3.31714e-09 * 3 4.821178951521933e-01 4.821178951544874e-01 2.29411e-12 2.26480e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -4.005604800023813e-01 -4.005604799787126e-01 2.36687e-11 2.70094e-09 * 2 -4.264719191410679e-01 -4.264719191993611e-01 5.82932e-11 3.64313e-10 3 7.004418435704891e-01 7.004418435802290e-01 9.73988e-12 1.09014e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -5.204777441263669e-01 -5.204777441247772e-01 1.58973e-12 1.95512e-10 2 1.000233527550740e+00 1.000233527548864e+00 1.87672e-12 2.83011e-10 3 3.286029910182596e-01 3.286029910125743e-01 5.68529e-12 4.06665e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 3.703704309392605e+00 3.703704309408876e+00 1.62710e-11 3.79980e-10 2 6.220763625615100e-01 6.220763625096098e-01 5.19002e-11 1.55318e-10 3 1.833032237904252e+00 1.833032237908447e+00 4.19509e-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 = ----------------------- = 3.21815e-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 7.354982368363598e-01 1.62825e-12 4.91748e-11 2 7.655911564227746e-01 7.655911564215797e-01 1.19493e-12 7.09771e-11 3 5.900640306304979e-01 5.900640306253895e-01 5.10847e-12 1.51470e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 -6.270695993610169e-01 -6.270695993346840e-01 2.63329e-11 2.82313e-10 2 -3.274773248136687e-01 -3.274773248190114e-01 5.34273e-12 4.57276e-10 3 1.445575844029096e+00 1.445575844041692e+00 1.25959e-11 1.78344e-11 ----------------------------------------------------------------------------------------------------- 3 Co 1 -5.577532064316637e-01 -5.577532063999858e-01 3.16779e-11 7.20215e-11 2 8.921460565208027e-01 8.921460565101255e-01 1.06772e-11 1.15214e-10 3 -8.082678532886028e-02 -8.082678534651462e-02 1.76543e-11 6.10154e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -6.204247416565325e-01 -6.204247416391320e-01 1.74005e-11 1.18913e-10 2 -3.372736199505399e+00 -3.372736199529444e+00 2.40448e-11 1.16889e-10 3 -8.678464523148381e-01 -8.678464523164306e-01 1.59250e-12 1.55182e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.259188853792718e-01 1.259188853484692e-01 3.08026e-11 1.57504e-10 2 7.610388374011995e-01 7.610388373887927e-01 1.24067e-11 6.88480e-11 3 7.996342159469506e-01 7.996342159581906e-01 1.12400e-11 5.37278e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -2.093614814634919e-01 -2.093614814721692e-01 8.67734e-12 2.38058e-10 2 -1.042886977893595e-02 -1.042886978251431e-02 3.57836e-12 9.14852e-10 3 3.217867956295961e-02 3.217867955352181e-02 9.43780e-12 4.35192e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -5.422382628050471e-01 -5.422382627842355e-01 2.08116e-11 8.01907e-10 2 3.345005066216112e-01 3.345005066658376e-01 4.42263e-11 1.35876e-09 * 3 -8.345355178344515e-01 -8.345355178913194e-01 5.68680e-11 1.65862e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.549211059944525e+00 -2.549211059931511e+00 1.30140e-11 9.11289e-11 2 -2.492411995402430e+00 -2.492411995407670e+00 5.23981e-12 2.29807e-10 3 -2.309179976431702e-01 -2.309179976308447e-01 1.23255e-11 1.43872e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 6.871616135654391e-01 6.871616135602984e-01 5.14078e-12 4.99184e-11 2 -1.041812109208078e-01 -1.041812109215125e-01 7.04783e-13 2.31031e-09 * 3 -2.207436173596481e-01 -2.207436173593219e-01 3.26211e-13 5.95717e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -4.873437940088060e+00 -4.873437940122717e+00 3.46567e-11 2.35978e-10 2 2.182729039006056e-01 2.182729038955292e-01 5.07644e-12 1.88607e-10 3 -3.569336434069160e+00 -3.569336434039274e+00 2.98863e-11 4.70370e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 2.075346257152467e+00 2.075346257102808e+00 4.96594e-11 3.86207e-10 2 2.087808884730415e+00 2.087808884753935e+00 2.35199e-11 1.49472e-10 3 -1.268540215839561e+00 -1.268540215876705e+00 3.71445e-11 2.12231e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 8.334253218529698e-01 8.334253218570192e-01 4.04943e-12 1.20846e-10 2 1.425786624116638e-01 1.425786624163915e-01 4.72772e-12 1.25422e-12 3 5.905385908544384e-01 5.905385908804937e-01 2.60553e-11 2.38230e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 1.065530759552851e+00 1.065530759541553e+00 1.12974e-11 1.71916e-10 2 -8.068714713613137e-01 -8.068714713145106e-01 4.68030e-11 1.08889e-10 3 4.029034519315287e-02 4.029034522141001e-02 2.82571e-11 2.68884e-09 * ----------------------------------------------------------------------------------------------------- 14 Co 1 -8.897421374436449e-01 -8.897421374419230e-01 1.72196e-12 7.87670e-10 2 -8.254370045155123e-01 -8.254370045208723e-01 5.36005e-12 9.99422e-11 3 5.627228668441476e-01 5.627228668261051e-01 1.80426e-11 1.54660e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.381567017963565e+00 2.381567017954941e+00 8.62421e-12 7.31633e-11 2 1.280555233064193e+00 1.280555233050717e+00 1.34759e-11 1.67069e-10 3 -2.434622750880956e+00 -2.434622750837034e+00 4.39218e-11 6.16334e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 4.583616726523327e+00 4.583616726520004e+00 3.32268e-12 4.20777e-09 * 2 -4.118746557027103e-01 -4.118746556856139e-01 1.70964e-11 1.37982e-10 3 4.678807346624065e+00 4.678807346611453e+00 1.26121e-11 2.03106e-09 * ----------------------------------------------------------------------------------------------------- 17 Co 1 8.228331625807146e-01 8.228331625823270e-01 1.61238e-12 2.99991e-11 2 4.835638248826042e-01 4.835638248818546e-01 7.49678e-13 5.59528e-11 3 8.370801058257053e-02 8.370801054473727e-02 3.78333e-11 8.20722e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 9.079224772342515e-02 9.079224773152869e-02 8.10355e-12 3.64949e-10 2 5.819197136801605e-01 5.819197136097055e-01 7.04550e-11 1.14377e-09 3 -1.232621578277753e+00 -1.232621578222265e+00 5.54883e-11 1.69838e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -4.716002714083234e-01 -4.716002714032644e-01 5.05901e-12 1.13484e-10 2 2.347106450202956e-02 2.347106451054732e-02 8.51776e-12 1.09767e-10 3 -5.763338528060675e-03 -5.763338516237928e-03 1.18227e-11 4.64220e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 -8.283026893813433e-01 -8.283026893776007e-01 3.74267e-12 6.05036e-11 2 -8.033254441395982e-01 -8.033254441087638e-01 3.08343e-11 2.35679e-10 3 -5.820151898117339e-01 -5.820151898510305e-01 3.92966e-11 4.16720e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.351886974916625e+00 -1.351886974949651e+00 3.30258e-11 1.20788e-10 2 -1.405647742731888e+00 -1.405647742712121e+00 1.97675e-11 1.57094e-11 3 -7.710250601629010e-01 -7.710250601367175e-01 2.61835e-11 3.61987e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 1.510583643427985e+00 1.510583643443407e+00 1.54223e-11 2.90077e-10 2 1.145285789049830e+00 1.145285789057807e+00 7.97717e-12 1.79531e-10 3 7.715163923864347e-01 7.715163924011020e-01 1.46674e-11 4.17991e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -4.740253545231002e-01 -4.740253545090700e-01 1.40302e-11 1.10773e-10 2 3.030785148379429e-01 3.030785148500365e-01 1.20936e-11 6.13137e-11 3 -1.840680413303227e-01 -1.840680413954167e-01 6.50940e-11 1.31127e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 7.737709250716547e-01 7.737709250631102e-01 8.54450e-12 2.21817e-11 2 -9.134837818172062e-01 -9.134837817826376e-01 3.45687e-11 4.49974e-09 * 3 1.293266499052653e+00 1.293266499052223e+00 4.30544e-13 1.99761e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.869872362270351e-01 -1.869872361526732e-01 7.43619e-11 1.67990e-10 2 7.230065488312419e-01 7.230065489325391e-01 1.01297e-10 5.29579e-10 3 1.450484619109062e+00 1.450484619158484e+00 4.94222e-11 2.68923e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -6.875778697494013e-01 -6.875778697637945e-01 1.43933e-11 1.29473e-09 * 2 7.596141490172976e-01 7.596141490351532e-01 1.78556e-11 1.62630e-10 3 -1.892864703296855e+00 -1.892864703296784e+00 7.12763e-14 1.29928e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.387373460989998e+00 1.387373461035487e+00 4.54889e-11 1.60470e-09 * 2 -1.690224750692896e+00 -1.690224750688734e+00 4.16156e-12 1.31376e-10 3 1.363495132532947e+00 1.363495132544543e+00 1.15961e-11 1.69967e-09 * ----------------------------------------------------------------------------------------------------- 28 Cu 1 -4.196596898693227e-01 -4.196596898980820e-01 2.87593e-11 1.44369e-09 * 2 6.540587397764628e-01 6.540587397762453e-01 2.17493e-13 6.92735e-10 3 -3.680562226131768e-01 -3.680562225964469e-01 1.67299e-11 3.54344e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 -1.953964512682609e+00 -1.953964512901434e+00 2.18825e-10 3.17481e-10 2 1.433981283143382e+00 1.433981283161828e+00 1.84461e-11 1.61726e-10 3 7.674980401553056e-01 7.674980401223890e-01 3.29167e-11 4.46012e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -4.979877387657353e-02 -4.979877388635454e-02 9.78102e-12 7.41942e-11 2 6.683425111439226e-01 6.683425111340359e-01 9.88676e-12 1.65374e-09 * 3 1.244197762963005e+00 1.244197762966472e+00 3.46678e-12 1.02357e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -2.765274904644993e-01 -2.765274904617626e-01 2.73670e-12 1.64186e-10 2 6.269411612195640e-01 6.269411612231198e-01 3.55582e-12 1.00550e-09 3 -6.154149130027239e-01 -6.154149129819644e-01 2.07595e-11 2.13425e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 4.961510336711606e-01 4.961510337435580e-01 7.23974e-11 3.00457e-10 2 -7.216550897753358e-01 -7.216550898637143e-01 8.83785e-11 1.01382e-10 3 -5.547795581731154e-01 -5.547795582163321e-01 4.32167e-11 1.38637e-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 = 3.21815e-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 3.21815e-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.