!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 4.844058390637883e-01 4.83313e-12 5.59235e-11 2 -1.873245057955659e-01 -1.873245058009179e-01 5.35205e-12 9.68942e-12 3 -3.970657339793174e-01 -3.970657339776763e-01 1.64113e-12 7.81718e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.152455005524658e+00 -1.152455005529554e+00 4.89586e-12 7.44957e-11 2 1.019928950652365e-01 1.019928951153757e-01 5.01392e-11 1.59587e-10 3 1.284631084677859e+00 1.284631084695261e+00 1.74019e-11 1.24434e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 5.503008864863501e-01 5.503008864945883e-01 8.23819e-12 8.95632e-11 2 9.701145897511383e-01 9.701145897332069e-01 1.79314e-11 6.53193e-11 3 -9.430536420917450e-01 -9.430536421308549e-01 3.91098e-11 1.35599e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.834598281329793e+00 1.834598281266254e+00 6.35383e-11 5.27237e-10 2 3.372187363117622e-01 3.372187363242435e-01 1.24813e-11 1.61584e-10 3 5.131379645887562e-01 5.131379645938936e-01 5.13745e-12 5.80865e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.832254548413368e-01 -1.832254548512708e-01 9.93400e-12 3.25292e-10 2 3.324701399378128e-01 3.324701399537235e-01 1.59108e-11 1.19706e-10 3 9.781914450427963e-01 9.781914450522974e-01 9.50107e-12 1.65208e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -3.598660328028200e-01 -3.598660327837191e-01 1.91009e-11 1.87963e-10 2 3.927276298506535e-01 3.927276298393841e-01 1.12693e-11 3.29860e-11 3 2.864370881458561e-01 2.864370881390878e-01 6.76831e-12 2.57173e-09 * ----------------------------------------------------------------------------------------------------- 7 Co 1 1.758394584657615e+00 1.758394584648776e+00 8.83915e-12 5.19143e-11 2 -2.208160193143350e+00 -2.208160193110577e+00 3.27733e-11 4.95084e-11 3 -2.513199143001026e+00 -2.513199143006767e+00 5.74074e-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 2.04591e-10 3 -1.441599684102383e+00 -1.441599684102817e+00 4.33875e-13 7.12133e-11 ----------------------------------------------------------------------------------------------------- 9 Co 1 3.358340617557479e-01 3.358340617631161e-01 7.36822e-12 8.15202e-10 2 -5.935568799967006e-01 -5.935568800097233e-01 1.30227e-11 5.55500e-11 3 6.227125050849731e-01 6.227125050880398e-01 3.06666e-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 1.12714e-11 5.36018e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 -8.232197838509057e-01 -8.232197838160088e-01 3.48969e-11 3.64062e-10 2 4.327613171180937e-01 4.327613171291919e-01 1.10982e-11 3.16586e-10 3 1.784153897331812e-01 1.784153897255142e-01 7.66703e-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 2.196154827785814e-02 7.25433e-12 3.38562e-11 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.445520878776114e+00 -1.445520878772999e+00 3.11529e-12 1.81349e-10 2 -1.580038778336274e+00 -1.580038778358445e+00 2.21712e-11 1.57329e-10 3 -2.319119152355507e+00 -2.319119152342564e+00 1.29430e-11 2.00748e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 2.895378415002587e-01 2.895378415007823e-01 5.23526e-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 9.64175e-11 7.74598e-10 2 -1.795405448055932e+00 -1.795405448171613e+00 1.15681e-10 4.34770e-10 3 3.203789659187067e-01 3.203789659291079e-01 1.04011e-11 3.33646e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.483410853492960e+00 1.483410853493609e+00 6.48370e-13 3.09296e-10 2 1.556796386519574e+00 1.556796386503342e+00 1.62326e-11 2.10427e-10 3 2.302480735324203e+00 2.302480735309010e+00 1.51936e-11 9.16029e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 1.557184959193729e-02 1.557184960500193e-02 1.30646e-11 4.04084e-11 2 5.823672422230110e-01 5.823672422429362e-01 1.99253e-11 3.97029e-11 3 -5.359083321886661e-01 -5.359083322643645e-01 7.56984e-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 1.608695740475990e+00 1.52862e-11 5.90727e-11 2 1.834463938230435e-01 1.834463938298724e-01 6.82895e-12 3.29781e-09 * 3 6.490143840768396e-02 6.490143839972290e-02 7.96106e-12 2.07239e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.803277531773012e-01 1.803277531959749e-01 1.86737e-11 2.29133e-10 2 8.736398447938487e-01 8.736398447731366e-01 2.07121e-11 6.94094e-11 3 -4.663883243250440e-01 -4.663883243521050e-01 2.70610e-11 3.57159e-09 * ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.781296378174930e+00 -1.781296378199070e+00 2.41407e-11 2.35535e-10 2 7.919283698900983e-01 7.919283698805312e-01 9.56712e-12 1.99186e-10 3 1.507948897055873e+00 1.507948897089143e+00 3.32701e-11 2.71869e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.872567542368390e-01 -6.872567542075426e-01 2.92963e-11 3.86848e-10 2 1.704518791349711e+00 1.704518791316765e+00 3.29463e-11 1.12529e-10 3 2.065459881550363e+00 2.065459881485496e+00 6.48668e-11 1.33256e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 -5.283018796225778e-01 -5.283018796654618e-01 4.28840e-11 3.04461e-10 2 4.352243275442043e-01 4.352243274924974e-01 5.17069e-11 1.17323e-10 3 -3.290485484926066e-01 -3.290485484599363e-01 3.26703e-11 5.47404e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 4.791290534376360e-01 4.791290534408262e-01 3.19023e-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 -8.652067828510034e-01 1.74472e-11 6.42155e-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 2.568661273720784e-01 2.42329e-11 6.32217e-11 3 -5.392396478833059e-01 -5.392396477311933e-01 1.52113e-10 3.80378e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.290261294830110e+00 1.290261294823762e+00 6.34781e-12 2.56990e-10 2 -3.142674027308471e+00 -3.142674027327019e+00 1.85474e-11 4.34426e-11 3 -6.757841762571805e-02 -6.757841761227884e-02 1.34392e-11 2.73463e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.124422587498330e+00 -1.124422587506590e+00 8.26006e-12 4.66227e-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 -6.689013198800605e-01 4.77129e-12 2.39758e-10 2 4.867466371969610e-01 4.867466371935781e-01 3.38285e-12 3.50075e-10 3 2.018824185133034e+00 2.018824185258544e+00 1.25510e-10 8.84586e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -4.239734965087219e-01 -4.239734964583228e-01 5.03991e-11 2.30309e-10 2 1.257423313036651e+00 1.257423312988802e+00 4.78497e-11 2.85660e-10 3 1.175290873043559e+00 1.175290873011759e+00 3.18006e-11 2.84737e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -6.931063011468737e-01 -6.931063011076257e-01 3.92479e-11 8.71021e-11 2 -9.306041041108645e-01 -9.306041041382206e-01 2.73561e-11 1.22476e-10 3 -4.433915156838137e-01 -4.433915156840889e-01 2.75113e-13 4.29704e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 1.450410177463741e+00 1.450410177475040e+00 1.12981e-11 8.52822e-10 2 -1.491761728577898e-02 -1.491761726262548e-02 2.31535e-11 3.67079e-10 3 -3.616803145529472e-01 -3.616803145539879e-01 1.04061e-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 6.668552386107808e-01 8.51541e-14 2.28957e-11 2 6.475200602057380e-01 6.475200602126352e-01 6.89715e-12 5.81913e-10 3 7.249709747371542e-01 7.249709747346256e-01 2.52864e-12 1.84117e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -4.791680000047215e-01 -4.791680000044726e-01 2.48912e-13 9.35890e-10 * 2 -2.269363123225584e-01 -2.269363123149475e-01 7.61088e-12 4.58236e-10 3 1.007033161298542e+00 1.007033161290366e+00 8.17679e-12 2.79523e-11 ----------------------------------------------------------------------------------------------------- 3 V 1 -2.644341912612952e-01 -2.644341912680676e-01 6.77236e-12 8.08147e-11 2 1.157524616647778e+00 1.157524616661919e+00 1.41402e-11 1.68974e-10 3 -2.045021133581805e-01 -2.045021133381440e-01 2.00365e-11 1.36816e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 1.082761431687379e+00 1.082761431697888e+00 1.05091e-11 8.25973e-11 2 -1.303081460753203e-01 -1.303081460793934e-01 4.07308e-12 2.63999e-10 3 -5.299850348426853e-02 -5.299850350331848e-02 1.90499e-11 1.46068e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 9.551673654749686e-02 9.551673654488708e-02 2.60977e-12 1.86784e-11 2 7.291270186953294e-01 7.291270187088660e-01 1.35366e-11 4.60227e-11 3 7.904367789415369e-01 7.904367789496698e-01 8.13294e-12 5.86112e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 -8.075142866125482e-01 -8.075142866077174e-01 4.83080e-12 2.40817e-10 2 -3.560925000806477e-01 -3.560925000800140e-01 6.33660e-13 4.86853e-11 3 5.603496788393914e-01 5.603496788348419e-01 4.54947e-12 2.95749e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.108400970825994e-01 -5.108400970895844e-01 6.98508e-12 8.09510e-11 2 7.429407791552213e-01 7.429407791442019e-01 1.10194e-11 1.21655e-10 3 -3.416331820540968e-01 -3.416331820621708e-01 8.07399e-12 9.76831e-11 ----------------------------------------------------------------------------------------------------- 8 V 1 -6.231872778965151e-01 -6.231872779013868e-01 4.87177e-12 7.88858e-11 2 -8.806192571265270e-01 -8.806192571255056e-01 1.02141e-12 8.73348e-10 * 3 -1.305854926581953e+00 -1.305854926594564e+00 1.26101e-11 2.22629e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 7.735349982317979e-01 7.735349982257191e-01 6.07880e-12 7.42386e-11 2 -1.107049464423385e-01 -1.107049464353652e-01 6.97331e-12 5.87141e-10 3 7.690340704577705e-01 7.690340704585727e-01 8.02247e-13 5.21438e-10 ----------------------------------------------------------------------------------------------------- 10 V 1 -1.642950839665017e-03 -1.642950818631621e-03 2.10334e-11 7.10144e-11 2 -5.417824264475156e-01 -5.417824264519138e-01 4.39815e-12 5.68000e-11 3 7.562627819906794e-01 7.562627819929232e-01 2.24376e-12 7.40858e-11 ----------------------------------------------------------------------------------------------------- 11 V 1 -3.486244838553397e-01 -3.486244838445647e-01 1.07750e-11 3.55564e-10 2 4.201206470631046e-01 4.201206470881474e-01 2.50427e-11 8.19885e-10 * 3 -3.288252490419328e-01 -3.288252490628067e-01 2.08739e-11 8.72667e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 6.079186758160922e-01 6.079186758106756e-01 5.41656e-12 3.80065e-10 2 -9.035720837240020e-01 -9.035720837197760e-01 4.22595e-12 6.66142e-10 3 3.394456431131296e-02 3.394456429865024e-02 1.26627e-11 3.97968e-11 ----------------------------------------------------------------------------------------------------- 13 V 1 -2.262923140257442e-02 -2.262923142010085e-02 1.75264e-11 7.90411e-10 * 2 2.036474079449599e-01 2.036474079509139e-01 5.95399e-12 4.26800e-10 3 3.588831140424328e-02 3.588831142496954e-02 2.07263e-11 1.96681e-10 ----------------------------------------------------------------------------------------------------- 14 V 1 -7.207396137218519e-01 -7.207396137179387e-01 3.91320e-12 3.85861e-10 2 -6.221617998225525e-01 -6.221617998126074e-01 9.94504e-12 6.16105e-11 3 5.762378363760243e-01 5.762378363924971e-01 1.64728e-11 4.74198e-12 ----------------------------------------------------------------------------------------------------- 15 V 1 7.268325756108621e-01 7.268325756155422e-01 4.68003e-12 1.32491e-10 2 6.596018078247748e-01 6.596018078009481e-01 2.38267e-11 2.24860e-10 3 -4.201935675706163e-01 -4.201935675674894e-01 3.12683e-12 8.46854e-11 ----------------------------------------------------------------------------------------------------- 16 V 1 -3.260367910347665e-01 -3.260367910155669e-01 1.91996e-11 7.14080e-11 2 -3.501789854909559e-01 -3.501789855171574e-01 2.62015e-11 1.12970e-10 3 -1.658009902356655e-01 -1.658009902174946e-01 1.81709e-11 5.37801e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 7.179309090365443e-01 7.179309090549301e-01 1.83857e-11 7.25855e-11 2 7.244882791874976e-01 7.244882791758462e-01 1.16513e-11 1.87409e-10 3 1.185432090749331e-02 1.185432090345065e-02 4.04266e-12 2.61196e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 -6.658882955753864e-01 -6.658882955430258e-01 3.23607e-11 1.24233e-10 2 -5.671234373523727e-01 -5.671234373660002e-01 1.36275e-11 2.89259e-10 3 -5.549714032936529e-01 -5.549714033351411e-01 4.14881e-11 1.75002e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -1.775406756448996e-01 -1.775406756430943e-01 1.80539e-12 1.44442e-11 2 3.919159540975449e-01 3.919159541212819e-01 2.37370e-11 2.18686e-10 3 -6.910865925715375e-01 -6.910865925893409e-01 1.78034e-11 3.81190e-11 ----------------------------------------------------------------------------------------------------- 20 V 1 6.380384209083688e-01 6.380384209181598e-01 9.79095e-12 6.52063e-11 2 2.084618421745956e-02 2.084618421808518e-02 6.25614e-13 8.68637e-11 3 -7.024912465087016e-01 -7.024912465050808e-01 3.62088e-12 1.03891e-10 ----------------------------------------------------------------------------------------------------- 21 V 1 -1.800420169767805e-01 -1.800420169752840e-01 1.49653e-12 2.58791e-10 2 -5.080411186066399e-01 -5.080411186042768e-01 2.36311e-12 1.10365e-10 3 5.973329255133603e-01 5.973329255074459e-01 5.91438e-12 3.12932e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 6.493079214159968e-01 6.493079214278437e-01 1.18469e-11 1.73425e-10 2 -6.955252440538906e-01 -6.955252440659828e-01 1.20922e-11 6.62104e-11 3 4.149009251773353e-01 4.149009251736539e-01 3.68139e-12 2.52842e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 -8.730903069765880e-01 -8.730903069795123e-01 2.92433e-12 4.53120e-10 2 6.760762388436943e-01 6.760762388599817e-01 1.62874e-11 1.27327e-10 3 -8.089296085417826e-01 -8.089296085435886e-01 1.80600e-12 1.09250e-10 ----------------------------------------------------------------------------------------------------- 24 V 1 5.596693734142012e-01 5.596693734111102e-01 3.09097e-12 8.25731e-10 * 2 1.832596694968711e-01 1.832596695171915e-01 2.03204e-11 9.10317e-11 3 3.755204551802643e-01 3.755204551710594e-01 9.20491e-12 3.57641e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 1.148939818041067e+00 1.148939818041164e+00 9.72555e-14 3.96938e-11 2 7.456285548957475e-02 7.456285551752966e-02 2.79549e-11 1.53335e-10 3 1.086201440642948e-01 1.086201440653739e-01 1.07907e-12 1.32087e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -2.797766928761656e-01 -2.797766929032928e-01 2.71272e-11 1.03514e-10 2 -7.592511591443579e-01 -7.592511591540095e-01 9.65161e-12 2.15152e-10 3 -1.917196944751807e-01 -1.917196944441449e-01 3.10358e-11 9.58384e-11 ----------------------------------------------------------------------------------------------------- 27 V 1 -3.771179173008647e-01 -3.771179172853544e-01 1.55103e-11 1.11697e-10 2 1.075092095187287e-01 1.075092095153306e-01 3.39809e-12 1.69792e-10 3 -4.190656664482806e-01 -4.190656664331646e-01 1.51160e-11 7.58178e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 7.203397436132328e-01 7.203397436314802e-01 1.82474e-11 2.69799e-11 2 -5.332758255930556e-01 -5.332758255748388e-01 1.82169e-11 6.00815e-11 3 -5.216712162505971e-01 -5.216712162494275e-01 1.16962e-12 1.22552e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 -4.662255094966712e-01 -4.662255094577334e-01 3.89379e-11 8.47819e-11 2 1.359750386305124e+00 1.359750386325597e+00 2.04730e-11 1.59067e-10 3 8.832889226764327e-01 8.832889226583854e-01 1.80472e-11 2.23316e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -5.097056102597920e-01 -5.097056102491356e-01 1.06564e-11 5.67191e-12 2 -5.305739637192887e-01 -5.305739637172249e-01 2.06379e-12 6.13171e-11 3 -9.069035904861548e-03 -9.069035879846157e-03 2.50154e-11 1.40486e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -5.885281264473181e-01 -5.885281264408003e-01 6.51779e-12 6.01141e-10 2 8.448882718359797e-02 8.448882718553843e-02 1.94046e-12 4.59627e-11 3 -4.121596174006997e-01 -4.121596173772495e-01 2.34502e-11 2.97560e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 -1.649137676673905e-01 -1.649137676550284e-01 1.23621e-11 2.47227e-10 2 -4.672327358749753e-01 -4.672327358828669e-01 7.89163e-12 4.66258e-11 3 -5.147032381538272e-01 -5.147032381457334e-01 8.09386e-12 2.23504e-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 = ----------------------- = 1.28022e-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 7.304129696130286e-01 3.10707e-12 7.18970e-11 2 6.539767615172793e-01 6.539767615199982e-01 2.71883e-12 7.62136e-11 3 5.331587514509557e-01 5.331587514396047e-01 1.13510e-11 3.98455e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 -3.659426021792425e-01 -3.659426021947586e-01 1.55161e-11 3.08618e-09 * 2 -7.797254910372724e-02 -7.797254913427362e-02 3.05464e-11 1.64104e-09 * 3 5.510133776308709e-01 5.510133776180437e-01 1.28272e-11 1.80657e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -7.829791516832006e-01 -7.829791516913279e-01 8.12728e-12 1.46009e-10 2 6.592786628582723e-01 6.592786629096067e-01 5.13344e-11 3.89169e-11 3 -3.889707884107398e-01 -3.889707885092085e-01 9.84687e-11 9.60024e-11 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.293598715195878e+00 1.293598715200305e+00 4.42713e-12 6.06315e-11 2 -2.823891718681661e-01 -2.823891719100205e-01 4.18544e-11 3.40904e-09 * 3 2.679283034183848e-01 2.679283034250832e-01 6.69842e-12 1.58498e-11 ----------------------------------------------------------------------------------------------------- 5 V 1 -1.820894985037864e-01 -1.820894985105440e-01 6.75762e-12 3.07609e-11 2 4.645034381234368e-01 4.645034381226565e-01 7.80209e-13 3.97839e-10 3 1.463327314018020e-01 1.463327314009136e-01 8.88373e-13 2.58078e-10 ----------------------------------------------------------------------------------------------------- 6 V 1 -1.570329522535618e-01 -1.570329522706671e-01 1.71053e-11 2.94433e-10 2 -7.362973714897286e-03 -7.362973708539691e-03 6.35760e-12 1.83513e-10 3 2.609907949582256e-01 2.609907949307677e-01 2.74580e-11 9.13411e-10 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.374750081476805e-01 -5.374750081388084e-01 8.87201e-12 1.19246e-10 2 1.437397618785441e-01 1.437397618642426e-01 1.43015e-11 1.32528e-10 3 2.583437787098803e-01 2.583437787030924e-01 6.78790e-12 3.13603e-11 ----------------------------------------------------------------------------------------------------- 8 V 1 -5.565107770891325e-01 -5.565107771079328e-01 1.88003e-11 3.52532e-10 2 9.324523829090061e-01 9.324523828609034e-01 4.81027e-11 3.39918e-10 3 8.571122134453113e-01 8.571122133855635e-01 5.97478e-11 4.20318e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 9.865554790848188e-01 9.865554790911100e-01 6.29119e-12 8.39275e-11 2 -3.819786635253951e-01 -3.819786635232727e-01 2.12241e-12 7.50626e-11 3 8.156748948858937e-01 8.156748948696472e-01 1.62466e-11 5.51904e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -4.068388588843404e-01 -4.068388588943107e-01 9.97030e-12 4.58725e-10 2 -9.448487593879444e-01 -9.448487593916640e-01 3.71958e-12 7.03454e-11 3 1.228386827646738e+00 1.228386827654030e+00 7.29283e-12 7.68106e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 -4.544850403449343e-01 -4.544850404576183e-01 1.12684e-10 1.72388e-10 2 9.770934769797345e-01 9.770934769662859e-01 1.34486e-11 2.23727e-10 3 -9.202713155905927e-01 -9.202713155697592e-01 2.08336e-11 6.79596e-11 ----------------------------------------------------------------------------------------------------- 12 Co 1 1.010591493101318e+00 1.010591493104308e+00 2.98983e-12 8.19760e-11 2 -5.482790947697600e-01 -5.482790947408032e-01 2.89568e-11 3.68805e-10 3 3.816770885703467e-01 3.816770885667891e-01 3.55760e-12 1.74571e-10 ----------------------------------------------------------------------------------------------------- 13 V 1 -4.343632737960865e-01 -4.343632737868645e-01 9.22201e-12 1.40729e-10 2 1.525717461270797e-01 1.525717461161996e-01 1.08801e-11 4.32342e-09 * 3 1.075198470662806e+00 1.075198470627651e+00 3.51550e-11 3.64246e-11 ----------------------------------------------------------------------------------------------------- 14 Co 1 -5.606969035755086e-01 -5.606969035790111e-01 3.50253e-12 3.46232e-10 2 -3.770543182472078e-01 -3.770543182094272e-01 3.77806e-11 1.28190e-10 3 6.912779584880743e-01 6.912779584679560e-01 2.01182e-11 8.37004e-11 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.727810453218832e-01 2.727810453969756e-01 7.50923e-11 5.06102e-10 2 4.480666697797244e-01 4.480666697773888e-01 2.33552e-12 1.77756e-10 3 -7.794426488207327e-01 -7.794426488285227e-01 7.78999e-12 1.06066e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 -1.996173707522084e-01 -1.996173708107635e-01 5.85551e-11 2.69642e-10 2 -6.892212609897398e-01 -6.892212609728137e-01 1.69261e-11 2.21984e-10 3 -1.975597452090143e-01 -1.975597451892327e-01 1.97815e-11 1.22118e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 8.944584270226816e-01 8.944584270142689e-01 8.41271e-12 2.40728e-10 2 9.243662173863447e-01 9.243662173732689e-01 1.30759e-11 7.23436e-11 3 1.714918460632013e-01 1.714918460618444e-01 1.35689e-12 4.61808e-11 ----------------------------------------------------------------------------------------------------- 18 Co 1 -1.057845144584042e+00 -1.057845144583044e+00 9.97424e-13 3.43876e-10 2 -1.595170416223954e+00 -1.595170416221807e+00 2.14673e-12 2.40524e-10 3 7.641670032158883e-01 7.641670032174974e-01 1.60916e-12 2.90948e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 -1.737930687418057e-01 -1.737930686965728e-01 4.52329e-11 3.45192e-10 2 9.128163277111200e-01 9.128163277701929e-01 5.90730e-11 1.43427e-10 3 -8.447978688561891e-01 -8.447978688430563e-01 1.31328e-11 9.38638e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 3.054582305678115e-01 3.054582305718667e-01 4.05520e-12 2.35939e-10 2 -2.586035696534121e-01 -2.586035696484236e-01 4.98857e-12 2.12540e-10 3 -1.050020988339729e+00 -1.050020988339042e+00 6.87450e-13 4.30787e-11 ----------------------------------------------------------------------------------------------------- 21 Co 1 8.869888306873518e-01 8.869888306676426e-01 1.97092e-11 1.43988e-10 2 1.085228512510815e+00 1.085228512469583e+00 4.12321e-11 1.99035e-10 3 5.845134744608845e-01 5.845134744703793e-01 9.49474e-12 4.82599e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -1.008486985824856e+00 -1.008486985831790e+00 6.93334e-12 1.61239e-10 2 -6.801334183696288e-01 -6.801334183653109e-01 4.31788e-12 2.43986e-10 3 6.329260375254898e-01 6.329260375408153e-01 1.53255e-11 7.12221e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 6.123283831844822e-03 6.123283830884780e-03 9.60043e-13 3.17127e-10 2 2.294785076809755e-01 2.294785076771706e-01 3.80487e-12 1.89728e-10 3 -4.905597625628321e-01 -4.905597625682015e-01 5.36937e-12 1.54010e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 -1.943279798551509e-01 -1.943279798749010e-01 1.97501e-11 1.40439e-10 2 6.757043070813623e-01 6.757043071036254e-01 2.22631e-11 1.61041e-10 3 -1.478744844017187e+00 -1.478744843992942e+00 2.42448e-11 4.33146e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 1.467111163271976e+00 1.467111163278382e+00 6.40554e-12 4.43849e-10 2 5.474829176480179e-01 5.474829176353905e-01 1.26275e-11 4.80887e-10 3 -6.148097722955979e-01 -6.148097722040533e-01 9.15445e-11 3.87918e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -3.563265060256779e-01 -3.563265060674804e-01 4.18025e-11 1.21345e-10 2 -1.584192142452294e+00 -1.584192142521084e+00 6.87901e-11 5.79112e-10 3 3.936288413356680e-02 3.936288417852349e-02 4.49567e-11 4.47233e-09 * ----------------------------------------------------------------------------------------------------- 27 V 1 -1.977525572094952e-01 -1.977525572130384e-01 3.54319e-12 3.59511e-10 2 3.849086105820743e-01 3.849086105543968e-01 2.76774e-11 1.33448e-10 3 4.892577273385829e-01 4.892577273715206e-01 3.29378e-11 1.56602e-10 ----------------------------------------------------------------------------------------------------- 28 V 1 6.693370018157462e-01 6.693370018090972e-01 6.64901e-12 4.55895e-11 2 -5.110703878342706e-01 -5.110703878408959e-01 6.62526e-12 1.21349e-09 * 3 -6.170153870984301e-01 -6.170153871097784e-01 1.13484e-11 1.68784e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 1.178790016567150e+00 1.178790016559834e+00 7.31637e-12 3.55235e-10 2 6.818410538890335e-01 6.818410538841108e-01 4.92273e-12 1.96746e-10 3 -9.866250763525111e-01 -9.866250763489773e-01 3.53373e-12 3.21254e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -1.028112396395816e+00 -1.028112396376935e+00 1.88807e-11 1.05397e-09 2 -8.689438956816349e-01 -8.689438956618080e-01 1.98269e-11 5.84749e-10 3 -1.096231840597023e-01 -1.096231840631728e-01 3.47057e-12 1.32706e-09 * ----------------------------------------------------------------------------------------------------- 31 V 1 -1.016084267668978e+00 -1.016084267693927e+00 2.49498e-11 1.95445e-10 2 -3.887766545783057e-01 -3.887766545709977e-01 7.30799e-12 2.36317e-09 * 3 -5.316983156145799e-01 -5.316983156206682e-01 6.08824e-12 1.11407e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 -3.144631256287680e-02 -3.144631248673654e-02 7.61403e-11 2.01349e-09 * 2 -6.775120782624831e-01 -6.775120782669924e-01 4.50939e-12 1.89307e-10 3 -7.386744667790649e-01 -7.386744666952741e-01 8.37908e-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 = ----------------------- = 8.63455e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.28022e-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 1.28022e-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.