!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_OhSeolLee_2020_CoV__MO_771146361182_000 Supported species : Co V random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = 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 = V | a0 = 3.827533721923828 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 6.668552386106956e-01 6.668552386107802e-01 8.45990e-14 2.28951e-11 2 6.475200602057380e-01 6.475200602126355e-01 6.89748e-12 5.81912e-10 3 7.249709747371542e-01 7.249709747346251e-01 2.52909e-12 1.84122e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -4.791680000047215e-01 -4.791680000044723e-01 2.49190e-13 9.35890e-10 * 2 -2.269363123225584e-01 -2.269363123149476e-01 7.61077e-12 4.58236e-10 3 1.007033161298542e+00 1.007033161290365e+00 8.17746e-12 2.79523e-11 ----------------------------------------------------------------------------------------------------- 3 V 1 -2.644341912612952e-01 -2.644341912680675e-01 6.77225e-12 8.08147e-11 2 1.157524616647778e+00 1.157524616661918e+00 1.41391e-11 1.68976e-10 3 -2.045021133581805e-01 -2.045021133381439e-01 2.00366e-11 1.36816e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 1.082761431687379e+00 1.082761431697887e+00 1.05083e-11 8.25957e-11 2 -1.303081460753203e-01 -1.303081460793935e-01 4.07313e-12 2.63999e-10 3 -5.299850348426853e-02 -5.299850350331841e-02 1.90499e-11 1.46068e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 9.551673654749686e-02 9.551673654488702e-02 2.60984e-12 1.86785e-11 2 7.291270186953294e-01 7.291270187088643e-01 1.35350e-11 4.60213e-11 3 7.904367789415369e-01 7.904367789496693e-01 8.13249e-12 5.86113e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 -8.075142866125482e-01 -8.075142866077178e-01 4.83036e-12 2.40817e-10 2 -3.560925000806477e-01 -3.560925000800136e-01 6.34048e-13 4.86852e-11 3 5.603496788393914e-01 5.603496788348414e-01 4.54992e-12 2.95743e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.108400970825994e-01 -5.108400970895841e-01 6.98475e-12 8.09510e-11 2 7.429407791552213e-01 7.429407791442021e-01 1.10192e-11 1.21655e-10 3 -3.416331820540968e-01 -3.416331820621706e-01 8.07376e-12 9.76826e-11 ----------------------------------------------------------------------------------------------------- 8 V 1 -6.231872778965151e-01 -6.231872779013867e-01 4.87166e-12 7.88861e-11 2 -8.806192571265270e-01 -8.806192571255049e-01 1.02207e-12 8.73348e-10 * 3 -1.305854926581953e+00 -1.305854926594563e+00 1.26092e-11 2.22628e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 7.735349982317979e-01 7.735349982257186e-01 6.07936e-12 7.42388e-11 2 -1.107049464423385e-01 -1.107049464353653e-01 6.97326e-12 5.87141e-10 3 7.690340704577705e-01 7.690340704585731e-01 8.02580e-13 5.21438e-10 ----------------------------------------------------------------------------------------------------- 10 V 1 -1.642950839665128e-03 -1.642950818631620e-03 2.10335e-11 7.10144e-11 2 -5.417824264475156e-01 -5.417824264519134e-01 4.39782e-12 5.67998e-11 3 7.562627819906795e-01 7.562627819929236e-01 2.24409e-12 7.40865e-11 ----------------------------------------------------------------------------------------------------- 11 V 1 -3.486244838553398e-01 -3.486244838445645e-01 1.07754e-11 3.55564e-10 2 4.201206470631046e-01 4.201206470881471e-01 2.50425e-11 8.19885e-10 * 3 -3.288252490419329e-01 -3.288252490628065e-01 2.08735e-11 8.72669e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 6.079186758160922e-01 6.079186758106758e-01 5.41633e-12 3.80065e-10 2 -9.035720837240020e-01 -9.035720837197766e-01 4.22540e-12 6.66142e-10 3 3.394456431131296e-02 3.394456429865023e-02 1.26627e-11 3.97968e-11 ----------------------------------------------------------------------------------------------------- 13 V 1 -2.262923140257442e-02 -2.262923142010083e-02 1.75264e-11 7.90411e-10 * 2 2.036474079449599e-01 2.036474079509140e-01 5.95404e-12 4.26800e-10 3 3.588831140424328e-02 3.588831142496951e-02 2.07262e-11 1.96681e-10 ----------------------------------------------------------------------------------------------------- 14 V 1 -7.207396137218519e-01 -7.207396137179389e-01 3.91298e-12 3.85861e-10 2 -6.221617998225525e-01 -6.221617998126071e-01 9.94538e-12 6.16102e-11 3 5.762378363760243e-01 5.762378363924968e-01 1.64725e-11 4.74187e-12 ----------------------------------------------------------------------------------------------------- 15 V 1 7.268325756108621e-01 7.268325756155415e-01 4.67937e-12 1.32491e-10 2 6.596018078247748e-01 6.596018078009485e-01 2.38264e-11 2.24861e-10 3 -4.201935675706163e-01 -4.201935675674892e-01 3.12711e-12 8.46853e-11 ----------------------------------------------------------------------------------------------------- 16 V 1 -3.260367910347665e-01 -3.260367910155668e-01 1.91997e-11 7.14078e-11 2 -3.501789854909559e-01 -3.501789855171576e-01 2.62017e-11 1.12970e-10 3 -1.658009902356656e-01 -1.658009902174945e-01 1.81711e-11 5.37801e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 7.179309090365443e-01 7.179309090549296e-01 1.83853e-11 7.25857e-11 2 7.244882791874976e-01 7.244882791758458e-01 1.16518e-11 1.87409e-10 3 1.185432090749331e-02 1.185432090345064e-02 4.04268e-12 2.61196e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 -6.658882955753864e-01 -6.658882955430254e-01 3.23610e-11 1.24234e-10 2 -5.671234373523727e-01 -5.671234373660005e-01 1.36278e-11 2.89258e-10 3 -5.549714032936529e-01 -5.549714033351414e-01 4.14885e-11 1.75002e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -1.775406756448996e-01 -1.775406756430944e-01 1.80522e-12 1.44441e-11 2 3.919159540975449e-01 3.919159541212821e-01 2.37372e-11 2.18686e-10 3 -6.910865925715375e-01 -6.910865925893400e-01 1.78025e-11 3.81197e-11 ----------------------------------------------------------------------------------------------------- 20 V 1 6.380384209083688e-01 6.380384209181595e-01 9.79072e-12 6.52063e-11 2 2.084618421745956e-02 2.084618421808515e-02 6.25593e-13 8.68637e-11 3 -7.024912465087016e-01 -7.024912465050802e-01 3.62144e-12 1.03891e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 -1.800420169767805e-01 -1.800420169752841e-01 1.49644e-12 2.58791e-10 2 -5.080411186066399e-01 -5.080411186042765e-01 2.36344e-12 1.10365e-10 3 5.973329255133603e-01 5.973329255074462e-01 5.91405e-12 3.12932e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 6.493079214159968e-01 6.493079214278432e-01 1.18464e-11 1.73425e-10 2 -6.955252440538906e-01 -6.955252440659824e-01 1.20918e-11 6.62106e-11 3 4.149009251773353e-01 4.149009251736536e-01 3.68167e-12 2.52842e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 -8.730903069765880e-01 -8.730903069795125e-01 2.92455e-12 4.53120e-10 2 6.760762388436943e-01 6.760762388599811e-01 1.62869e-11 1.27326e-10 3 -8.089296085417826e-01 -8.089296085435882e-01 1.80556e-12 1.09249e-10 ----------------------------------------------------------------------------------------------------- 24 V 1 5.596693734142012e-01 5.596693734111106e-01 3.09064e-12 8.25731e-10 * 2 1.832596694968711e-01 1.832596695171914e-01 2.03202e-11 9.10317e-11 3 3.755204551802643e-01 3.755204551710596e-01 9.20475e-12 3.57641e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 1.148939818041067e+00 1.148939818041163e+00 9.65894e-14 3.96931e-11 2 7.456285548957475e-02 7.456285551752970e-02 2.79549e-11 1.53335e-10 3 1.086201440642948e-01 1.086201440653738e-01 1.07900e-12 1.32087e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -2.797766928761656e-01 -2.797766929032930e-01 2.71275e-11 1.03515e-10 2 -7.592511591443579e-01 -7.592511591540090e-01 9.65106e-12 2.15151e-10 3 -1.917196944751807e-01 -1.917196944441448e-01 3.10359e-11 9.58384e-11 ----------------------------------------------------------------------------------------------------- 27 V 1 -3.771179173008647e-01 -3.771179172853542e-01 1.55105e-11 1.11696e-10 2 1.075092095187287e-01 1.075092095153305e-01 3.39816e-12 1.69792e-10 3 -4.190656664482806e-01 -4.190656664331643e-01 1.51162e-11 7.58177e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 7.203397436132328e-01 7.203397436314799e-01 1.82471e-11 2.69804e-11 2 -5.332758255930556e-01 -5.332758255748382e-01 1.82174e-11 6.00815e-11 3 -5.216712162505971e-01 -5.216712162494277e-01 1.16940e-12 1.22555e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 -4.662255094966711e-01 -4.662255094577332e-01 3.89380e-11 8.47820e-11 2 1.359750386305124e+00 1.359750386325596e+00 2.04721e-11 1.59067e-10 3 8.832889226764326e-01 8.832889226583848e-01 1.80478e-11 2.23316e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -5.097056102597920e-01 -5.097056102491352e-01 1.06568e-11 5.67180e-12 2 -5.305739637192887e-01 -5.305739637172245e-01 2.06413e-12 6.13173e-11 3 -9.069035904861548e-03 -9.069035879846152e-03 2.50154e-11 1.40486e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -5.885281264473179e-01 -5.885281264407998e-01 6.51812e-12 6.01141e-10 2 8.448882718359797e-02 8.448882718553841e-02 1.94043e-12 4.59627e-11 3 -4.121596174006996e-01 -4.121596173772498e-01 2.34499e-11 2.97560e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 -1.649137676673905e-01 -1.649137676550285e-01 1.23620e-11 2.47227e-10 2 -4.672327358749753e-01 -4.672327358828666e-01 7.89135e-12 4.66258e-11 3 -5.147032381538272e-01 -5.147032381457329e-01 8.09430e-12 2.23503e-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 = 10, direction = 1: |F_model - F_numer| error = ----------------------- = 1.28023e-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 = Co V | a0 = 3.626289614848611 | (Configuration in file "config-CoV.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 7.304129696099215e-01 7.304129696130280e-01 3.10652e-12 7.18967e-11 2 6.539767615172793e-01 6.539767615199977e-01 2.71838e-12 7.62134e-11 3 5.331587514509557e-01 5.331587514396041e-01 1.13516e-11 3.98452e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 -3.659426021792425e-01 -3.659426021947588e-01 1.55163e-11 3.08618e-09 * 2 -7.797254910372724e-02 -7.797254913427368e-02 3.05464e-11 1.64104e-09 * 3 5.510133776308709e-01 5.510133776180434e-01 1.28275e-11 1.80657e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -7.829791516832006e-01 -7.829791516913277e-01 8.12705e-12 1.46008e-10 2 6.592786628582723e-01 6.592786629098969e-01 5.16246e-11 3.92074e-11 3 -3.889707884107398e-01 -3.889707885092082e-01 9.84684e-11 9.60020e-11 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.293598715195878e+00 1.293598715200305e+00 4.42646e-12 6.06304e-11 2 -2.823891718681661e-01 -2.823891719100207e-01 4.18545e-11 3.40904e-09 * 3 2.679283034183848e-01 2.679283034250829e-01 6.69814e-12 1.58497e-11 ----------------------------------------------------------------------------------------------------- 5 V 1 -1.820894985037864e-01 -1.820894985105439e-01 6.75748e-12 3.07609e-11 2 4.645034381234368e-01 4.645034381226568e-01 7.79987e-13 3.97839e-10 3 1.463327314018020e-01 1.463327314009135e-01 8.88484e-13 2.58078e-10 ----------------------------------------------------------------------------------------------------- 6 V 1 -1.570329522535618e-01 -1.570329522706671e-01 1.71053e-11 2.94433e-10 2 -7.362973714897286e-03 -7.362973708539686e-03 6.35760e-12 1.83513e-10 3 2.609907949582256e-01 2.609907949307675e-01 2.74581e-11 9.13411e-10 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.374750081476805e-01 -5.374750081388077e-01 8.87279e-12 1.19246e-10 2 1.437397618785441e-01 1.437397618642424e-01 1.43016e-11 1.32528e-10 3 2.583437787098803e-01 2.583437787030921e-01 6.78818e-12 3.13605e-11 ----------------------------------------------------------------------------------------------------- 8 V 1 -5.565107770891325e-01 -5.565107771079325e-01 1.88000e-11 3.52531e-10 2 9.324523829090061e-01 9.324523828609032e-01 4.81030e-11 3.39918e-10 3 8.571122134453113e-01 8.571122133855630e-01 5.97483e-11 4.20319e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 9.865554790848188e-01 9.865554790911092e-01 6.29041e-12 8.39279e-11 2 -3.819786635253951e-01 -3.819786635232725e-01 2.12264e-12 7.50628e-11 3 8.156748948858937e-01 8.156748948696462e-01 1.62476e-11 5.51909e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -4.068388588843404e-01 -4.068388588943110e-01 9.97064e-12 4.58725e-10 2 -9.448487593879444e-01 -9.448487593916634e-01 3.71891e-12 7.03452e-11 3 1.228386827646738e+00 1.228386827654030e+00 7.29194e-12 7.68123e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 -4.544850403449343e-01 -4.544850404576181e-01 1.12684e-10 1.72388e-10 2 9.770934769797345e-01 9.770934769662852e-01 1.34492e-11 2.23727e-10 3 -9.202713155905927e-01 -9.202713155697586e-01 2.08341e-11 6.79595e-11 ----------------------------------------------------------------------------------------------------- 12 Co 1 1.010591493101318e+00 1.010591493104307e+00 2.98916e-12 8.19760e-11 2 -5.482790947697600e-01 -5.482790947408028e-01 2.89572e-11 3.68805e-10 3 3.816770885703467e-01 3.816770885667888e-01 3.55782e-12 1.74571e-10 ----------------------------------------------------------------------------------------------------- 13 V 1 -4.343632737960865e-01 -4.343632737868641e-01 9.22240e-12 1.40729e-10 2 1.525717461270797e-01 1.525717461161997e-01 1.08800e-11 4.32342e-09 * 3 1.075198470662806e+00 1.075198470627651e+00 3.51552e-11 3.64238e-11 ----------------------------------------------------------------------------------------------------- 14 Co 1 -5.606969035755086e-01 -5.606969035790108e-01 3.50220e-12 3.46231e-10 2 -3.770543182472078e-01 -3.770543182094269e-01 3.77809e-11 1.28190e-10 3 6.912779584880743e-01 6.912779584679557e-01 2.01186e-11 8.37000e-11 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.727810453218832e-01 2.727810453969755e-01 7.50923e-11 5.06102e-10 2 4.480666697797244e-01 4.480666697773886e-01 2.33580e-12 1.77756e-10 3 -7.794426488207327e-01 -7.794426488285221e-01 7.78944e-12 1.06066e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 -1.996173707522084e-01 -1.996173708107633e-01 5.85549e-11 2.69642e-10 2 -6.892212609897398e-01 -6.892212609728131e-01 1.69267e-11 2.21984e-10 3 -1.975597452090143e-01 -1.975597451892326e-01 1.97816e-11 1.22118e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 8.944584270226816e-01 8.944584270142683e-01 8.41338e-12 2.40728e-10 2 9.243662173863447e-01 9.243662173732682e-01 1.30765e-11 7.23437e-11 3 1.714918460632013e-01 1.714918460618445e-01 1.35680e-12 4.61806e-11 ----------------------------------------------------------------------------------------------------- 18 Co 1 -1.057845144584042e+00 -1.057845144583043e+00 9.98313e-13 3.43878e-10 2 -1.595170416223954e+00 -1.595170416221805e+00 2.14917e-12 2.40523e-10 3 7.641670032158883e-01 7.641670032174968e-01 1.60849e-12 2.90948e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 -1.737930687418057e-01 -1.737930686965728e-01 4.52328e-11 3.45192e-10 2 9.128163277111200e-01 9.128163277701924e-01 5.90724e-11 1.43427e-10 3 -8.447978688561891e-01 -8.447978688430567e-01 1.31324e-11 9.38638e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 3.054582305678115e-01 3.054582305718668e-01 4.05531e-12 2.35939e-10 2 -2.586035696534121e-01 -2.586035696484237e-01 4.98845e-12 2.12540e-10 3 -1.050020988339729e+00 -1.050020988339041e+00 6.88116e-13 4.30782e-11 ----------------------------------------------------------------------------------------------------- 21 Co 1 8.869888306873518e-01 8.869888306676419e-01 1.97099e-11 1.43989e-10 2 1.085228512510815e+00 1.085228512469582e+00 4.12330e-11 1.99036e-10 3 5.845134744608845e-01 5.845134744703795e-01 9.49496e-12 4.82599e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -1.008486985824856e+00 -1.008486985831789e+00 6.93268e-12 1.61239e-10 2 -6.801334183696288e-01 -6.801334183653105e-01 4.31832e-12 2.43985e-10 3 6.329260375254898e-01 6.329260375408148e-01 1.53250e-11 7.12220e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 6.123283831844822e-03 6.123283830884783e-03 9.60039e-13 3.17127e-10 2 2.294785076809755e-01 2.294785076771705e-01 3.80504e-12 1.89728e-10 3 -4.905597625628321e-01 -4.905597625682012e-01 5.36904e-12 1.54010e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 -1.943279798551509e-01 -1.943279798749008e-01 1.97499e-11 1.40438e-10 2 6.757043070813623e-01 6.757043071036247e-01 2.22624e-11 1.61041e-10 3 -1.478744844017187e+00 -1.478744843992941e+00 2.42462e-11 4.33144e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 1.467111163271976e+00 1.467111163278382e+00 6.40599e-12 4.43851e-10 2 5.474829176480179e-01 5.474829176353906e-01 1.26273e-11 4.80887e-10 3 -6.148097722955979e-01 -6.148097722040528e-01 9.15451e-11 3.87919e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -3.563265060256779e-01 -3.563265060674800e-01 4.18021e-11 1.21345e-10 2 -1.584192142452294e+00 -1.584192142521084e+00 6.87908e-11 5.79112e-10 3 3.936288413356680e-02 3.936288417852350e-02 4.49567e-11 4.47233e-09 * ----------------------------------------------------------------------------------------------------- 27 V 1 -1.977525572094952e-01 -1.977525572130386e-01 3.54330e-12 3.59511e-10 2 3.849086105820743e-01 3.849086105543966e-01 2.76777e-11 1.33448e-10 3 4.892577273385829e-01 4.892577273715207e-01 3.29378e-11 1.56602e-10 ----------------------------------------------------------------------------------------------------- 28 V 1 6.693370018157462e-01 6.693370018090971e-01 6.64913e-12 4.55894e-11 2 -5.110703878342706e-01 -5.110703878408961e-01 6.62548e-12 1.21349e-09 * 3 -6.170153870984301e-01 -6.170153871097780e-01 1.13479e-11 1.68784e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 1.178790016567150e+00 1.178790016559833e+00 7.31748e-12 3.55236e-10 2 6.818410538890334e-01 6.818410538841103e-01 4.92306e-12 1.96746e-10 3 -9.866250763525111e-01 -9.866250763489767e-01 3.53439e-12 3.21254e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -1.028112396395816e+00 -1.028112396376935e+00 1.88802e-11 1.05397e-09 2 -8.689438956816349e-01 -8.689438956618084e-01 1.98265e-11 5.84749e-10 3 -1.096231840597023e-01 -1.096231840631727e-01 3.47049e-12 1.32706e-09 * ----------------------------------------------------------------------------------------------------- 31 V 1 -1.016084267668978e+00 -1.016084267693927e+00 2.49492e-11 1.95444e-10 2 -3.887766545783057e-01 -3.887766545709975e-01 7.30821e-12 2.36317e-09 * 3 -5.316983156145799e-01 -5.316983156206679e-01 6.08802e-12 1.11408e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 -3.144631256287680e-02 -3.144631248673655e-02 7.61402e-11 2.01349e-09 * 2 -6.775120782624831e-01 -6.775120782669920e-01 4.50895e-12 1.89307e-10 3 -7.386744667790649e-01 -7.386744666952737e-01 8.37912e-11 3.84048e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 8.63456e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.28023e-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 1.28023e-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.