!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 Supported species : Ni Ti 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 = Ni | a0 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 4.280328767356958e-01 4.280328767240863e-01 1.16095e-11 8.19454e-11 2 -2.782440375818180e-01 -2.782440375815907e-01 2.27374e-13 7.46574e-11 3 -2.427589046723199e-01 -2.427589046635081e-01 8.81181e-12 7.79662e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -8.945380340091281e-01 -8.945380339812725e-01 2.78556e-11 2.77010e-10 2 8.101560045268684e-01 8.101560045112755e-01 1.55930e-11 3.14378e-10 3 1.045849926615597e+00 1.045849926670350e+00 5.47535e-11 5.93214e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 8.537894607054700e-01 8.537894607122901e-01 6.82010e-12 1.48324e-10 2 9.108791639994457e-01 9.108791640285537e-01 2.91080e-11 5.87010e-11 3 -7.459561105836705e-01 -7.459561105852206e-01 1.55009e-12 6.49161e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.237798708056367e+00 1.237798708075306e+00 1.89386e-11 5.36318e-11 2 3.237916928511568e-01 3.237916928423548e-01 8.80201e-12 3.73429e-10 3 1.020636549325671e+00 1.020636549406856e+00 8.11844e-11 5.89978e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 5.472543543081062e-01 5.472543543199136e-01 1.18074e-11 2.52626e-10 2 -3.646824746305508e-02 -3.646824748114994e-02 1.80949e-11 2.23309e-10 3 5.020282252219987e-01 5.020282251994730e-01 2.25258e-11 3.32834e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -7.277260560896189e-01 -7.277260560939838e-01 4.36484e-12 4.07489e-09 * 2 5.254050956219269e-01 5.254050955921699e-01 2.97571e-11 1.93450e-10 3 6.293922312948570e-01 6.293922312283874e-01 6.64696e-11 1.03245e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 5.755781631660435e-01 5.755781631973159e-01 3.12724e-11 3.54470e-10 2 -3.415419410299410e+00 -3.415419410269397e+00 3.00133e-11 1.20535e-10 3 -4.141310042401552e+00 -4.141310042427754e+00 2.62013e-11 1.07053e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.302770906190299e+00 -2.302770906200010e+00 9.71045e-12 1.02360e-09 2 -2.085438814099537e+00 -2.085438814049870e+00 4.96669e-11 5.38636e-10 3 -1.083380028391883e+00 -1.083380028467747e+00 7.58633e-11 2.14384e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.896242239081020e-01 -1.896242239257451e-01 1.76431e-11 1.02758e-10 2 -1.930117541762525e+00 -1.930117541733968e+00 2.85574e-11 3.51470e-11 3 -2.326305877843113e+00 -2.326305877901146e+00 5.80327e-11 3.29091e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.511550624239293e+00 -1.511550624249669e+00 1.03759e-11 9.77716e-11 2 9.907434353199609e-01 9.907434352857416e-01 3.42193e-11 1.94253e-10 3 -1.699345186624044e+00 -1.699345186635197e+00 1.11535e-11 2.48235e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.014909288274593e+00 -1.014909288383377e+00 1.08784e-10 1.29637e-10 2 -1.556578901430180e+00 -1.556578901361591e+00 6.85887e-11 4.86436e-10 3 2.190061454575478e+00 2.190061454608633e+00 3.31548e-11 1.57954e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 4.512112058010506e-01 4.512112058506572e-01 4.96066e-11 2.69668e-11 2 1.736567639882444e+00 1.736567639912993e+00 3.05496e-11 2.64385e-10 3 1.694858265144921e+00 1.694858265132879e+00 1.20417e-11 1.12714e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.474999677274005e+00 -2.474999677119874e+00 1.54131e-10 6.37017e-10 2 -3.293028711542574e+00 -3.293028711411944e+00 1.30630e-10 3.49195e-10 3 -4.692719167030757e+00 -4.692719166969555e+00 6.12017e-11 3.70806e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.399709843996670e+00 1.399709843887006e+00 1.09664e-10 4.19850e-10 2 2.147799148279391e+00 2.147799148309641e+00 3.02500e-11 6.66100e-10 3 -8.893409192520071e-01 -8.893409192547818e-01 2.77467e-12 5.81114e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.239730602321027e+00 4.239730602335520e+00 1.44933e-11 6.20680e-10 2 -1.612312898858528e+00 -1.612312898878482e+00 1.99540e-11 7.72318e-11 3 1.801700231978250e+00 1.801700231980865e+00 2.61569e-12 1.55410e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.211779180606242e+00 1.211779180737824e+00 1.31582e-10 7.76111e-10 2 2.994416887454754e+00 2.994416887500489e+00 4.57350e-11 5.07279e-10 3 1.824782724548270e+00 1.824782724550816e+00 2.54641e-12 7.78775e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.481735581294090e+00 -1.481735581225637e+00 6.84535e-11 2.13992e-10 2 2.688543421187166e-01 2.688543421970798e-01 7.83631e-11 4.39927e-10 3 -5.997154326934993e-01 -5.997154326422383e-01 5.12610e-11 4.63314e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.490262752816261e-01 4.490262752303907e-01 5.12353e-11 8.85491e-09 * 2 2.184895010365568e+00 2.184895010361733e+00 3.83471e-12 3.05030e-10 3 -1.579490783917037e+00 -1.579490783926950e+00 9.91340e-12 1.19549e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.465607819059668e+00 1.465607819082516e+00 2.28475e-11 4.34675e-11 2 -1.040682678371534e+00 -1.040682678271311e+00 1.00223e-10 1.61918e-10 3 1.651663478065660e+00 1.651663478038766e+00 2.68936e-11 2.11483e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 2.930188062782593e-01 2.930188062898944e-01 1.16351e-11 4.46901e-09 * 2 6.104001046701021e-01 6.104001046466059e-01 2.34962e-11 8.12598e-11 3 -4.712963612394162e-01 -4.712963612135379e-01 2.58783e-11 1.75425e-09 * ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.956201982469754e+00 -1.956201982408845e+00 6.09095e-11 1.39473e-09 2 1.455895920111214e-01 1.455895919737780e-01 3.73434e-11 6.36871e-09 * 3 8.949044710490491e-01 8.949044710764885e-01 2.74394e-11 2.45687e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.333010049909166e-01 5.333010049818240e-01 9.09262e-12 1.60800e-10 2 3.672237983755616e+00 3.672237983718599e+00 3.70175e-11 3.01599e-10 3 3.919255206278748e+00 3.919255206238096e+00 4.06528e-11 1.79216e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 5.353961637381324e-01 5.353961637348392e-01 3.29314e-12 5.00369e-10 2 -1.430183612765717e-01 -1.430183612770853e-01 5.13561e-13 1.32600e-10 3 -2.109345070058660e-01 -2.109345070077023e-01 1.83634e-12 1.44434e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -6.098919501785851e-01 -6.098919501880714e-01 9.48630e-12 8.32108e-10 2 9.537192037617364e-01 9.537192037003576e-01 6.13788e-11 1.57870e-08 * 3 -8.024843386620932e-01 -8.024843386387300e-01 2.33632e-11 2.20298e-09 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -3.627087292130333e-01 -3.627087292106770e-01 2.35628e-12 1.06706e-10 2 -1.362245902171833e+00 -1.362245902193820e+00 2.19871e-11 2.34428e-10 3 3.902702788858194e-02 3.902702790774770e-02 1.91658e-11 2.89571e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.332009422383149e+00 -1.332009422379405e+00 3.74323e-12 4.56465e-10 2 9.934825220162667e-01 9.934825219872332e-01 2.90336e-11 5.97655e-12 3 -1.238105205848914e+00 -1.238105205880189e+00 3.12752e-11 1.47549e-08 * ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.964564312201580e+00 1.964564312246088e+00 4.45086e-11 6.27680e-10 2 -4.706389970638331e+00 -4.706389970666700e+00 2.83684e-11 8.24483e-10 3 2.542328336850684e-01 2.542328336930110e-01 7.94265e-12 3.37836e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.563228342504748e+00 -2.563228342437252e+00 6.74953e-11 3.79132e-10 2 2.603979029215426e+00 2.603979029092679e+00 1.22747e-10 3.64796e-10 3 -2.020190023021132e-01 -2.020190023058787e-01 3.76546e-12 1.50811e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.217893677284060e+00 -1.217893677315425e+00 3.13647e-11 1.30850e-10 2 -1.392987439983652e+00 -1.392987439974632e+00 9.01990e-12 4.32338e-10 3 1.460885371958457e+00 1.460885371946416e+00 1.20410e-11 4.04359e-11 ----------------------------------------------------------------------------------------------------- 30 Ni 1 5.621043351725622e-02 5.621043348558326e-02 3.16730e-11 2.28724e-10 2 1.082967059653792e+00 1.082967059719629e+00 6.58378e-11 3.11123e-10 3 9.294662072676895e-01 9.294662072681488e-01 4.59299e-13 6.35254e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.124391364792260e+00 1.124391364791171e+00 1.08913e-12 4.90921e-10 2 -1.277258000772856e+00 -1.277258000772418e+00 4.37872e-13 1.48130e-10 3 5.596758415040624e-01 5.596758414971681e-01 6.89426e-12 4.74690e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.273387919756090e+00 1.273387919760376e+00 4.28635e-12 4.72771e-10 2 1.174307000748112e+00 1.174307000737518e+00 1.05937e-11 1.57763e-10 3 5.067418220659278e-01 5.067418220997589e-01 3.38312e-11 1.36455e-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 = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 5.63471e-10 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 = Ti | a0 = 4.111299514770508 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 6.609951180701600e-01 6.609951180856715e-01 1.55115e-11 1.66301e-10 2 5.322517264714323e-01 5.322517264672533e-01 4.17899e-12 1.78361e-11 3 9.079650879961857e-01 9.079650879976021e-01 1.41642e-12 3.46708e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -1.054188795007425e+00 -1.054188795028625e+00 2.11999e-11 5.00204e-11 2 9.183280249934650e-01 9.183280250074249e-01 1.39599e-11 9.12598e-10 3 -1.073809860299630e+00 -1.073809860313479e+00 1.38487e-11 1.54298e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -1.440352340927556e+00 -1.440352340947665e+00 2.01081e-11 5.92587e-10 2 -9.842952137851946e-01 -9.842952137833545e-01 1.84008e-12 2.49311e-10 3 -5.855334671063502e-01 -5.855334671116668e-01 5.31652e-12 8.79873e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 7.243352712320068e-01 7.243352711838477e-01 4.81591e-11 1.23104e-10 2 2.803625707949275e-01 2.803625707984823e-01 3.55482e-12 1.57297e-09 3 6.673816500401101e-01 6.673816500796695e-01 3.95595e-11 2.65942e-09 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -2.419706202986261e-01 -2.419706202889616e-01 9.66452e-12 1.25708e-10 2 -5.108774824958905e-02 -5.108774823976969e-02 9.81935e-12 1.49093e-10 3 1.243111334713452e-01 1.243111334713129e-01 3.22797e-14 8.63732e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 1.465546956770377e-01 1.465546956659122e-01 1.11255e-11 1.69061e-10 2 -1.663321183654252e-01 -1.663321183890955e-01 2.36703e-11 9.94635e-10 3 9.823467695634304e-02 9.823467694565909e-02 1.06840e-11 3.66025e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -6.752819600301093e-01 -6.752819600478832e-01 1.77739e-11 2.03859e-10 2 -1.642860738225816e-02 -1.642860737907692e-02 3.18124e-12 2.24207e-10 3 1.826236228206674e-01 1.826236227971794e-01 2.34880e-11 2.10382e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 1.692656588838308e+00 1.692656588825084e+00 1.32239e-11 2.91663e-09 * 2 2.137078558254186e+00 2.137078558290320e+00 3.61342e-11 2.92399e-10 3 1.237802424408868e+00 1.237802424301343e+00 1.07525e-10 3.98477e-09 * ----------------------------------------------------------------------------------------------------- 9 Ti 1 -3.361416353377492e-01 -3.361416353503540e-01 1.26048e-11 6.07406e-11 2 -7.734689984011639e-01 -7.734689983983556e-01 2.80831e-12 8.64317e-10 3 -1.391023872422200e+00 -1.391023872423844e+00 1.64357e-12 8.15501e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -4.334541254875213e-01 -4.334541254604808e-01 2.70404e-11 5.48757e-10 2 1.917138789989674e+00 1.917138789971581e+00 1.80933e-11 1.36714e-09 3 -8.107674087171152e-01 -8.107674087250643e-01 7.94909e-12 1.48884e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 1.872160660772549e+00 1.872160660842788e+00 7.02391e-11 1.25559e-06 * 2 -2.564797910550106e+00 -2.564797910553793e+00 3.68683e-12 7.38431e-10 3 2.172632698207291e+00 2.172632698205416e+00 1.87450e-12 3.77983e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -7.947570835381217e-01 -7.947570835664959e-01 2.83742e-11 1.30964e-09 2 1.146906679624549e+00 1.146906679607376e+00 1.71725e-11 2.02218e-10 3 1.328042548517373e+00 1.328042548493049e+00 2.43245e-11 4.10602e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 1.066364259030287e+00 1.066364259015446e+00 1.48415e-11 2.54283e-10 2 -6.543023551006489e-01 -6.543023550954552e-01 5.19373e-12 8.78486e-11 3 1.434405991184279e-02 1.434405992090552e-02 9.06273e-12 1.40431e-09 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -6.369188758255258e-01 -6.369188758267951e-01 1.26932e-12 1.88130e-11 2 -6.870687112902019e-01 -6.870687113097240e-01 1.95222e-11 5.19119e-11 3 2.213893719431377e-01 2.213893719340842e-01 9.05356e-12 9.04042e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 2.967577642518201e-01 2.967577642556946e-01 3.87451e-12 5.33575e-10 2 -1.527804819561441e+00 -1.527804819411523e+00 1.49917e-10 6.88844e-10 3 4.812517547991972e-01 4.812517548889506e-01 8.97533e-11 1.04963e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -1.719015100676789e+00 -1.719015100655821e+00 2.09674e-11 5.73465e-10 2 5.795352666335325e-01 5.795352666855748e-01 5.20423e-11 8.06017e-10 3 -3.177405897597346e-01 -3.177405897880148e-01 2.82802e-11 1.21198e-09 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -8.949290837154131e-02 -8.949290838800855e-02 1.64672e-11 2.43269e-10 2 -6.691504993071967e-01 -6.691504992870045e-01 2.01922e-11 2.61457e-09 3 6.507324510057251e-02 6.507324510872553e-02 8.15302e-12 6.73053e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 7.786915375332989e-01 7.786915375379569e-01 4.65805e-12 1.08921e-10 2 7.948381640118711e-01 7.948381639993173e-01 1.25538e-11 1.05492e-10 3 -1.137221609317468e+00 -1.137221609313880e+00 3.58757e-12 2.44250e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -9.528200458635017e-01 -9.528200458696382e-01 6.13654e-12 9.54855e-11 2 3.695519224946494e-01 3.695519224908787e-01 3.77065e-12 1.27907e-09 3 1.023921250391480e+00 1.023921250375287e+00 1.61922e-11 2.60889e-11 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -8.655750830177369e-01 -8.655750829996628e-01 1.80741e-11 1.31778e-10 2 -7.171769881751821e-01 -7.171769881739148e-01 1.26721e-12 3.04312e-10 3 4.161540636213086e-01 4.161540636232967e-01 1.98802e-12 4.50160e-11 ----------------------------------------------------------------------------------------------------- 21 Ti 1 9.489945487849907e-01 9.489945488093052e-01 2.43146e-11 4.25956e-10 2 -9.973296459932983e-01 -9.973296459909134e-01 2.38487e-12 8.94548e-11 3 5.229867946510084e-02 5.229867942237726e-02 4.27236e-11 2.12519e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 1.181430568232317e+00 1.181430568233890e+00 1.57274e-12 2.03887e-10 2 1.966630728782370e+00 1.966630728813399e+00 3.10294e-11 8.81334e-10 3 4.870702160157786e-01 4.870702160139589e-01 1.81966e-12 3.94870e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -9.525982730538760e-01 -9.525982730273688e-01 2.65072e-11 1.45774e-10 2 8.583615436726710e-01 8.583615436443187e-01 2.83523e-11 1.16064e-10 3 -9.162132551390371e-01 -9.162132551083960e-01 3.06410e-11 1.22501e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -1.146702301568161e+00 -1.146702301585217e+00 1.70557e-11 7.12124e-11 2 -1.432530812073880e+00 -1.432530812116289e+00 4.24090e-11 1.27686e-10 3 -6.461208395323830e-01 -6.461208395740876e-01 4.17046e-11 1.45454e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -1.127470744183581e+00 -1.127470744217865e+00 3.42837e-11 3.76228e-09 * 2 -2.081506284320395e+00 -2.081506284392554e+00 7.21587e-11 1.30441e-10 3 -3.168347908653404e+00 -3.168347908584403e+00 6.90012e-11 7.92947e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 2.621653520249359e+00 2.621653520268881e+00 1.95222e-11 1.30354e-10 2 1.556180400843944e-01 1.556180400946083e-01 1.02138e-11 4.52174e-09 * 3 -1.266017510376964e+00 -1.266017510322363e+00 5.46017e-11 1.84538e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 3.576481242650746e+00 3.576481242692485e+00 4.17391e-11 8.09294e-10 2 2.113018431504644e-02 2.113018433204857e-02 1.70021e-11 1.24902e-10 3 2.074080105100520e-01 2.074080105148055e-01 4.75350e-12 1.16185e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -1.758661638844925e+00 -1.758661638707211e+00 1.37714e-10 3.19574e-10 2 2.025507022622072e+00 2.025507022682683e+00 6.06106e-11 3.19926e-10 3 2.017927732957943e+00 2.017927732925402e+00 3.25411e-11 2.28626e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 -1.041827171499739e+00 -1.041827171399083e+00 1.00656e-10 2.03002e-09 2 7.444821930293193e-01 7.444821929801174e-01 4.92019e-11 1.41497e-10 3 9.696186013818779e-01 9.696186014776808e-01 9.58028e-11 1.55246e-09 ----------------------------------------------------------------------------------------------------- 30 Ti 1 4.150580388677484e-01 4.150580388778793e-01 1.01310e-11 4.67317e-11 2 4.886737253198461e-01 4.886737253179594e-01 1.88671e-12 1.19899e-10 3 -1.123870217223742e+00 -1.123870217214909e+00 8.83293e-12 1.80153e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 5.672632116485405e-01 5.672632116504459e-01 1.90536e-12 1.94672e-11 2 -6.768553314355559e-01 -6.768553314385886e-01 3.03269e-12 1.50068e-10 3 9.606847412315904e-02 9.606847414118727e-02 1.80282e-11 3.68760e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 -1.282168322306680e+00 -1.282168322299642e+00 7.03837e-12 5.22023e-09 * 2 -9.362590971024667e-01 -9.362590971116912e-01 9.22451e-12 3.48770e-10 3 -3.348527640916025e-01 -3.348527640948183e-01 3.21582e-12 1.07322e-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 = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 8.16915e-10 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 = 3.7936487197875977 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 1.112632031827413e+00 1.112632031826674e+00 7.39409e-13 3.50779e-11 2 9.892388364602798e-01 9.892388364533166e-01 6.96321e-12 2.87753e-11 3 1.155885057777734e+00 1.155885057770261e+00 7.47247e-12 4.22300e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.588590793669330e-01 -1.588590793703203e-01 3.38735e-12 1.14053e-11 2 -3.570300646338571e-01 -3.570300646239735e-01 9.88359e-12 4.21510e-10 * 3 -3.989155435509534e-01 -3.989155435597522e-01 8.79880e-12 2.76531e-11 ----------------------------------------------------------------------------------------------------- 3 V 1 -3.674257882911581e-01 -3.674257882788865e-01 1.22716e-11 5.70550e-11 2 3.450766937062192e-01 3.450766936944809e-01 1.17383e-11 2.32532e-11 3 4.486924692290439e-01 4.486924692374105e-01 8.36664e-12 6.88477e-12 ----------------------------------------------------------------------------------------------------- 4 V 1 -2.315987055007221e-01 -2.315987055104212e-01 9.69916e-12 6.09209e-11 2 -3.207257624636622e-01 -3.207257624496995e-01 1.39627e-11 9.87408e-11 3 -1.277144452765359e+00 -1.277144452767766e+00 2.40674e-12 9.11662e-11 ----------------------------------------------------------------------------------------------------- 5 V 1 3.656444778163070e-03 3.656444775330359e-03 2.83271e-12 1.98586e-11 2 7.889322569552620e-01 7.889322569588469e-01 3.58491e-12 8.79130e-11 3 7.283515000931512e-01 7.283515000965067e-01 3.35554e-12 5.55728e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 -9.179235466016173e-01 -9.179235466044136e-01 2.79621e-12 1.97751e-10 2 2.056356877959208e-01 2.056356877941882e-01 1.73253e-12 1.59657e-11 3 5.450661145247234e-01 5.450661145281089e-01 3.38551e-12 9.17935e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.901655943422033e-01 -5.901655943382144e-01 3.98892e-12 2.28441e-11 2 9.359666134893421e-01 9.359666134886532e-01 6.88893e-13 8.44399e-11 3 -7.861945056011393e-02 -7.861945056512372e-02 5.00978e-12 2.91844e-11 ----------------------------------------------------------------------------------------------------- 8 V 1 8.614016023600660e-01 8.614016023611741e-01 1.10811e-12 2.67905e-11 2 -4.107246010499306e-02 -4.107246011186607e-02 6.87301e-12 4.62803e-11 3 7.691538053320889e-01 7.691538053314156e-01 6.73239e-13 7.02460e-11 ----------------------------------------------------------------------------------------------------- 9 V 1 7.050421568393569e-01 7.050421568562510e-01 1.68942e-11 4.40783e-11 2 -1.772313155336172e-01 -1.772313155293793e-01 4.23789e-12 1.67055e-10 3 8.629453228499900e-01 8.629453228535441e-01 3.55405e-12 3.86277e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -7.882590841114522e-01 -7.882590841174840e-01 6.03184e-12 3.78577e-11 2 9.715763452179499e-01 9.715763451889641e-01 2.89858e-11 7.90603e-11 3 -1.228959996035047e+00 -1.228959995970919e+00 6.41278e-11 8.69471e-11 ----------------------------------------------------------------------------------------------------- 11 V 1 -1.153919068410937e+00 -1.153919068407108e+00 3.82960e-12 2.52292e-10 2 -1.805715776432011e+00 -1.805715776420402e+00 1.16089e-11 9.98981e-11 3 9.917561451987147e-01 9.917561451529702e-01 4.57445e-11 8.92244e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 1.144389150363824e-01 1.144389150297454e-01 6.63697e-12 1.26507e-10 2 -7.170304455575117e-01 -7.170304455585346e-01 1.02285e-12 7.03908e-11 3 2.916839816462269e-02 2.916839816964350e-02 5.02081e-12 1.30937e-11 ----------------------------------------------------------------------------------------------------- 13 V 1 1.270225062917522e+00 1.270225062927322e+00 9.79972e-12 8.56433e-11 2 -4.978441330748763e-01 -4.978441330596535e-01 1.52228e-11 1.84499e-10 3 -1.203268009671099e-01 -1.203268009716270e-01 4.51715e-12 4.69068e-11 ----------------------------------------------------------------------------------------------------- 14 V 1 -1.099985585308685e+00 -1.099985585317151e+00 8.46545e-12 3.07618e-11 2 -1.427506227697947e+00 -1.427506227694832e+00 3.11529e-12 4.71634e-11 3 1.121406226336529e+00 1.121406226344277e+00 7.74825e-12 3.41993e-12 ----------------------------------------------------------------------------------------------------- 15 V 1 -1.052707912796620e+00 -1.052707912790042e+00 6.57785e-12 1.16070e-10 2 -1.304342245544759e-01 -1.304342245500044e-01 4.47153e-12 9.54396e-11 3 4.875445037783168e-01 4.875445037785329e-01 2.16160e-13 1.26649e-10 ----------------------------------------------------------------------------------------------------- 16 V 1 1.518968687134850e+00 1.518968687115266e+00 1.95834e-11 2.93336e-11 2 4.581293317648458e-01 4.581293317763922e-01 1.15464e-11 2.94478e-11 3 1.068421641098010e+00 1.068421641094008e+00 4.00191e-12 4.07985e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 1.932359267979803e-01 1.932359267885709e-01 9.40936e-12 5.92670e-11 2 2.566874792327153e-01 2.566874792323596e-01 3.55715e-13 3.22177e-11 3 -4.256092579882855e-01 -4.256092579861491e-01 2.13640e-12 1.22596e-10 ----------------------------------------------------------------------------------------------------- 18 V 1 1.052105196295841e+00 1.052105196290920e+00 4.92140e-12 8.78493e-11 2 -3.450930871316024e-01 -3.450930871264457e-01 5.15665e-12 2.17661e-11 3 -4.787027980537555e-02 -4.787027978326955e-02 2.21060e-11 7.41693e-11 ----------------------------------------------------------------------------------------------------- 19 V 1 -2.133677171149397e-01 -2.133677171180801e-01 3.14046e-12 9.82705e-11 2 5.955764013625519e-01 5.955764013330940e-01 2.94579e-11 9.57734e-11 3 -5.330717498574379e-01 -5.330717498555806e-01 1.85729e-12 5.00034e-11 ----------------------------------------------------------------------------------------------------- 20 V 1 7.330114616160681e-01 7.330114616213262e-01 5.25813e-12 5.55955e-11 2 1.067231552838526e-01 1.067231552896935e-01 5.84083e-12 1.01070e-10 3 1.623707405863290e-01 1.623707405776086e-01 8.72041e-12 5.46166e-11 ----------------------------------------------------------------------------------------------------- 21 V 1 -1.384572799642665e+00 -1.384572799687999e+00 4.53342e-11 6.72946e-11 2 1.762989739233558e-01 1.762989738899278e-01 3.34280e-11 1.43696e-10 3 -2.130371854052672e+00 -2.130371854061850e+00 9.17799e-12 1.36114e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 -1.676406443122260e-01 -1.676406443142074e-01 1.98136e-12 1.01505e-10 2 9.952417547388803e-01 9.952417547501891e-01 1.13087e-11 5.84770e-11 3 -9.255829776653215e-01 -9.255829776571831e-01 8.13838e-12 9.14684e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 4.643014203611593e-01 4.643014203599776e-01 1.18178e-12 5.27645e-11 2 -2.163772280403590e-01 -2.163772280140639e-01 2.62951e-11 9.54504e-11 3 9.384504591254984e-01 9.384504591493839e-01 2.38854e-11 3.32272e-11 ----------------------------------------------------------------------------------------------------- 24 V 1 2.674327848258813e-01 2.674327848664792e-01 4.05979e-11 5.44018e-11 2 -5.758129949760697e-01 -5.758129949714648e-01 4.60498e-12 1.38625e-10 3 5.039258093931088e-01 5.039258093906439e-01 2.46492e-12 9.17931e-11 ----------------------------------------------------------------------------------------------------- 25 V 1 -1.437697642118626e-02 -1.437697643470321e-02 1.35169e-11 1.77642e-10 2 1.087307270185592e+00 1.087307270177360e+00 8.23230e-12 1.61098e-09 * 3 6.150781078660523e-01 6.150781078506580e-01 1.53944e-11 3.90678e-10 * ----------------------------------------------------------------------------------------------------- 26 V 1 -8.648203232527067e-01 -8.648203233053811e-01 5.26743e-11 8.18956e-11 2 3.458546141053903e-01 3.458546140928747e-01 1.25156e-11 1.16550e-10 3 1.098724499918897e+00 1.098724499930481e+00 1.15838e-11 1.61551e-09 * ----------------------------------------------------------------------------------------------------- 27 V 1 -1.126938919529749e+00 -1.126938919516398e+00 1.33507e-11 1.29097e-10 2 6.963573498438433e-01 6.963573498317766e-01 1.20668e-11 6.23391e-11 3 5.995585243416163e-01 5.995585243367177e-01 4.89853e-12 2.74983e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 2.467779774039236e+00 2.467779774043658e+00 4.42180e-12 1.04761e-10 2 -2.365109118851056e+00 -2.365109118855388e+00 4.33120e-12 5.22582e-11 3 -2.256297176721340e+00 -2.256297176751990e+00 3.06501e-11 1.01898e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 1.209808205230263e+00 1.209808205230527e+00 2.63567e-13 7.00817e-11 2 6.548850339543676e-01 6.548850339467155e-01 7.65210e-12 2.45900e-10 3 -9.931020825001344e-01 -9.931020824935544e-01 6.58007e-12 5.59677e-11 ----------------------------------------------------------------------------------------------------- 30 V 1 -1.001251116814444e+00 -1.001251116806406e+00 8.03846e-12 4.35914e-11 2 -1.045972604102723e+00 -1.045972604105778e+00 3.05556e-12 2.85625e-11 3 -2.727670285888310e-01 -2.727670285702106e-01 1.86204e-11 5.84786e-11 ----------------------------------------------------------------------------------------------------- 31 V 1 -8.849037640157376e-01 -8.849037640282303e-01 1.24928e-11 3.15695e-11 2 7.363519747136810e-02 7.363519745843217e-02 1.29359e-11 1.77566e-11 3 -8.312092314865602e-01 -8.312092315026026e-01 1.60424e-11 4.37758e-11 ----------------------------------------------------------------------------------------------------- 32 V 1 4.467695577380099e-02 4.467695577630174e-02 2.50075e-12 9.83048e-11 2 3.398324476630235e-01 3.398324476668524e-01 3.82894e-12 7.39013e-11 3 -6.066514430698848e-01 -6.066514430993065e-01 2.94217e-11 9.71839e-11 ----------------------------------------------------------------------------------------------------- * 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 = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 9.40180e-10 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 = Ni Ti V | a0 = 3.8558521991299735 | (Configuration in file "config-NiTiV.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 8.289255373476208e-01 8.289255373642107e-01 1.65900e-11 4.16916e-10 2 1.323712092425110e+00 1.323712092467535e+00 4.24252e-11 2.35718e-11 3 1.252094174966421e+00 1.252094174932057e+00 3.43643e-11 1.19053e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -6.671223979092977e-01 -6.671223979249735e-01 1.56758e-11 1.38429e-10 2 -7.911023878610125e-01 -7.911023878743281e-01 1.33156e-11 1.36655e-10 3 6.913028658028846e-01 6.913028657984296e-01 4.45499e-12 1.41988e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 9.483448521865120e-01 9.483448521811528e-01 5.35916e-12 2.56565e-10 2 2.358447606473025e-01 2.358447606505523e-01 3.24979e-12 4.34711e-10 3 -1.039786495474651e+00 -1.039786495497171e+00 2.25202e-11 3.28162e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 -8.633968956299334e-01 -8.633968956232796e-01 6.65379e-12 3.71890e-10 2 -8.239377974687384e-03 -8.239377980282266e-03 5.59488e-12 2.85612e-10 3 -1.394135668834231e+00 -1.394135668798455e+00 3.57758e-11 2.64763e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.195933400509287e-01 -1.195933400689378e-01 1.80091e-11 2.11813e-09 * 2 9.993261154177461e-01 9.993261156604478e-01 2.42702e-10 4.53108e-10 3 1.096781862153857e+00 1.096781862163705e+00 9.84746e-12 1.98940e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.059949222661782e+00 -1.059949222629125e+00 3.26568e-11 4.49336e-11 2 4.831389286243460e-01 4.831389286496620e-01 2.53160e-11 6.91328e-11 3 9.931823608039535e-01 9.931823607842714e-01 1.96821e-11 1.22280e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.106797123254198e+00 -1.106797123259897e+00 5.69833e-12 2.20534e-10 2 8.844489069523326e-01 8.844489069592468e-01 6.91425e-12 7.42639e-11 3 5.193080585522194e-01 5.193080585456181e-01 6.60128e-12 4.43264e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.874752959427727e+00 1.874752959502106e+00 7.43789e-11 3.48636e-10 2 2.097645899292173e-01 2.097645899204441e-01 8.77329e-12 5.30926e-10 3 -7.784313802156746e-01 -7.784313801402006e-01 7.54740e-11 1.09788e-09 ----------------------------------------------------------------------------------------------------- 9 V 1 -2.074934794263093e-01 -2.074934794275371e-01 1.22782e-12 3.05397e-10 2 -1.488961971525873e+00 -1.488961971537121e+00 1.12483e-11 8.16704e-11 3 9.462388056837095e-01 9.462388056780274e-01 5.68212e-12 7.54948e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 2.349914713261246e+00 2.349914713303751e+00 4.25051e-11 6.81220e-10 2 1.248012087345478e+00 1.248012087331996e+00 1.34819e-11 2.37129e-10 3 -3.474288187273467e-01 -3.474288187478918e-01 2.05452e-11 1.84620e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -1.164554869451779e+00 -1.164554869493697e+00 4.19182e-11 3.59180e-10 2 9.907872069703303e-01 9.907872069719651e-01 1.63480e-12 7.90489e-11 3 -2.530215771686960e+00 -2.530215771629842e+00 5.71183e-11 2.38138e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 -1.105702016975028e+00 -1.105702016972921e+00 2.10676e-12 6.17378e-10 2 -6.341284276193577e-01 -6.341284276171057e-01 2.25198e-12 1.12648e-10 3 6.632083055308422e-01 6.632083055105192e-01 2.03230e-11 8.98839e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 7.960443860149359e-01 7.960443860554641e-01 4.05282e-11 3.13123e-10 2 -9.885076963926837e-01 -9.885076963323369e-01 6.03467e-11 3.40386e-10 3 2.958390006522070e-01 2.958390006487162e-01 3.49082e-12 3.19207e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -8.048559442309347e-01 -8.048559443415095e-01 1.10575e-10 3.82255e-11 2 -7.834585092263535e-01 -7.834585092385787e-01 1.22252e-11 1.78996e-10 3 9.105740905683783e-01 9.105740905607940e-01 7.58438e-12 2.85000e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 -1.220207366979883e+00 -1.220207366966862e+00 1.30214e-11 9.69929e-10 2 5.304952188702393e-01 5.304952188525885e-01 1.76508e-11 1.61167e-10 3 -1.323339104153511e+00 -1.323339104129876e+00 2.36342e-11 1.73814e-11 ----------------------------------------------------------------------------------------------------- 16 V 1 -3.827832872233443e-01 -3.827832872189057e-01 4.43856e-12 6.48600e-11 2 7.369542823577653e-01 7.369542823538119e-01 3.95339e-12 7.32470e-11 3 -1.200144236726123e+00 -1.200144236718039e+00 8.08442e-12 3.79967e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 3.360743816519036e-01 3.360743816634713e-01 1.15677e-11 3.00237e-11 2 -3.927160833719848e-01 -3.927160833473466e-01 2.46381e-11 9.74069e-11 3 1.758441927818787e+00 1.758441927822723e+00 3.93618e-12 1.24774e-10 ----------------------------------------------------------------------------------------------------- 18 V 1 -1.554814884467495e+00 -1.554814884575955e+00 1.08459e-10 4.50992e-10 2 -1.970248567565381e+00 -1.970248567497985e+00 6.73965e-11 1.67908e-09 * 3 2.302219631043478e+00 2.302219631049455e+00 5.97700e-12 2.32354e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -4.226406965843586e-01 -4.226406965835270e-01 8.31613e-13 3.22868e-09 * 2 4.180113837716168e-01 4.180113837976641e-01 2.60473e-11 2.22803e-09 * 3 2.344969762580990e-01 2.344969762834838e-01 2.53849e-11 2.90552e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 7.315129654459823e-01 7.315129654353226e-01 1.06597e-11 2.19214e-10 2 -7.105990586755070e-01 -7.105990586978459e-01 2.23389e-11 2.58443e-10 3 -4.428947167546704e-01 -4.428947167353893e-01 1.92811e-11 2.09070e-09 * ----------------------------------------------------------------------------------------------------- 21 V 1 1.263799853991880e+00 1.263799854004086e+00 1.22051e-11 6.27678e-11 2 1.018691498990360e+00 1.018691498989672e+00 6.88116e-13 2.75686e-10 3 -1.002887840213635e+00 -1.002887840225091e+00 1.14557e-11 1.06830e-09 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -4.485677398074401e-01 -4.485677397137248e-01 9.37154e-11 1.22668e-09 2 -3.939797016051086e+00 -3.939797016059512e+00 8.42615e-12 8.05693e-11 3 -5.790491715133331e+00 -5.790491715139389e+00 6.05738e-12 1.75527e-10 ----------------------------------------------------------------------------------------------------- 23 V 1 -2.286308760063160e-02 -2.286308760033958e-02 2.92023e-13 4.31634e-11 2 3.464738004420111e-01 3.464738004317338e-01 1.02773e-11 1.68344e-10 3 1.149861200055524e+00 1.149861200039543e+00 1.59808e-11 5.14870e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.045360709862263e+00 -1.045360709871037e+00 8.77343e-12 1.85457e-10 2 1.451598641998199e+00 1.451598642005257e+00 7.05747e-12 9.00473e-11 3 -1.254483236815314e+00 -1.254483236805262e+00 1.00526e-11 1.07077e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -6.652194316191555e-01 -6.652194316269977e-01 7.84217e-12 1.86999e-10 2 -9.348947140706486e-01 -9.348947140688229e-01 1.82576e-12 4.82471e-10 3 -2.828192539105047e+00 -2.828192539101052e+00 3.99503e-12 1.21414e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 2.930776176538267e+00 2.930776176543400e+00 5.13234e-12 2.11926e-10 2 1.059260605870786e+00 1.059260605862951e+00 7.83507e-12 3.65879e-10 3 -1.364702765085112e+00 -1.364702764929890e+00 1.55223e-10 3.82876e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 9.213345867251475e-01 9.213345868391961e-01 1.14049e-10 1.71585e-10 2 -1.631187641470398e+00 -1.631187641483617e+00 1.32188e-11 1.75189e-10 3 1.118340712644480e+00 1.118340712621303e+00 2.31768e-11 2.44973e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -1.616148679057212e+00 -1.616148679089150e+00 3.19382e-11 3.28400e-10 2 1.409825278895247e+00 1.409825278909765e+00 1.45175e-11 1.15525e-10 3 2.589487754156534e+00 2.589487754172754e+00 1.62199e-11 6.10900e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 2.169734306870591e+00 2.169734306992678e+00 1.22087e-10 1.11015e-08 * 2 1.168370170392505e+00 1.168370170195925e+00 1.96580e-10 5.47549e-09 * 3 -2.905506139473679e-02 -2.905506137336535e-02 2.13714e-11 4.65955e-11 ----------------------------------------------------------------------------------------------------- 30 Ni 1 4.054368863384205e-01 4.054368863610455e-01 2.26250e-11 1.38844e-10 2 -7.111907336618081e-01 -7.111907336487240e-01 1.30841e-11 5.71900e-10 3 1.335929915590825e+00 1.335929915583319e+00 7.50644e-12 6.06402e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -8.206737568331166e-01 -8.206737568306730e-01 2.44360e-12 6.50196e-09 * 2 1.292381196251265e+00 1.292381196245196e+00 6.06915e-12 6.15652e-11 3 4.766854508497301e+00 4.766854508503594e+00 6.29363e-12 7.47887e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.579066761751426e-01 -2.579066761770506e-01 1.90803e-12 1.08879e-11 2 -8.220645806850754e-01 -8.220645806823833e-01 2.69207e-12 1.56077e-10 3 -1.297972800459158e+00 -1.297972800439308e+00 1.98497e-11 1.84403e-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 = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 7.35550e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.40180e-10 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 9.40180e-10 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.