!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimKimJung_2017_NiAlTi__MO_478967255435_000 Supported species : Al Ni Ti 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 = Al | a0 = 4.044651031494141 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.436525759003738e-01 3.436525758799873e-01 2.03865e-11 5.49205e-11 2 -2.618080321103211e-02 -2.618080321393241e-02 2.90029e-12 1.56814e-10 3 3.437084804561856e-02 3.437084804835357e-02 2.73501e-12 2.99588e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099721086950e-01 -8.101099721116646e-01 2.96962e-12 1.12146e-10 2 8.600115953451976e-01 8.600115953363292e-01 8.86835e-12 2.62053e-09 * 3 3.127577410958934e-01 3.127577410913500e-01 4.54337e-12 3.18653e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242113808349960e-02 -8.242113814589594e-02 6.23963e-11 1.04536e-10 2 -4.844092303671885e-02 -4.844092303791560e-02 1.19674e-12 6.70279e-11 3 -2.547485553150944e-01 -2.547485553307518e-01 1.56574e-11 1.01652e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983906903652234e-01 4.983906903435166e-01 2.17068e-11 8.47883e-12 2 2.408671741539757e-01 2.408671741951391e-01 4.11635e-11 7.80112e-10 3 3.779437282989597e-01 3.779437283405193e-01 4.15596e-11 3.09949e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111236386406e-01 7.931111236544551e-01 1.58146e-11 2.96178e-11 2 -3.817072316707699e-01 -3.817072316741215e-01 3.35160e-12 2.78731e-10 3 2.806999147901780e-01 2.806999147817331e-01 8.44491e-12 3.43748e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254714096654e-01 -3.438254714095902e-01 7.51621e-14 9.58585e-11 2 2.501153018089738e-01 2.501153017892847e-01 1.96891e-11 8.74211e-11 3 3.380287245168730e-01 3.380287245092740e-01 7.59903e-12 6.84559e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574681246085014e-01 2.574681246104247e-01 1.92329e-12 1.21335e-10 2 -1.219046685306037e+00 -1.219046685310142e+00 4.10560e-12 5.41539e-10 3 -1.651118739389037e+00 -1.651118739417873e+00 2.88356e-11 5.31508e-12 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221784327069318e-01 -7.221784327089091e-01 1.97731e-12 2.06143e-10 2 -4.748262923475124e-01 -4.748262923271911e-01 2.03214e-11 2.55661e-11 3 -7.562197158348812e-01 -7.562197157990316e-01 3.58497e-11 1.40666e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288844740566479e-02 4.288844742743107e-02 2.17663e-11 2.28224e-10 2 -1.188167839382248e+00 -1.188167839378906e+00 3.34155e-12 4.16650e-09 * 3 -1.184618266568886e+00 -1.184618266550691e+00 1.81954e-11 5.78257e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398641691933384e-01 -5.398641691904912e-01 2.84717e-12 5.04494e-11 2 4.980765401260506e-01 4.980765401235052e-01 2.54535e-12 3.78365e-11 3 -7.222686604201698e-01 -7.222686604011402e-01 1.90296e-11 3.04912e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753990801034e-01 -3.572753991003189e-01 2.02156e-11 2.08007e-10 2 -8.581020163173684e-01 -8.581020163123324e-01 5.03597e-12 1.02417e-10 3 7.845981171252369e-01 7.845981170928621e-01 3.23748e-11 6.50219e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596027267048140e-02 2.596027264613012e-02 2.43513e-11 1.27593e-10 2 1.245097744261278e+00 1.245097744254365e+00 6.91358e-12 4.13429e-11 3 7.763446565765277e-01 7.763446565461537e-01 3.03740e-11 3.98011e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365342201720815e-01 -5.365342201677274e-01 4.35407e-12 1.65622e-11 2 -1.200162069124448e+00 -1.200162069126757e+00 2.30926e-12 1.19277e-10 3 -1.957550086394175e+00 -1.957550086392307e+00 1.86806e-12 9.34421e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988770383456628e-02 8.988770381975482e-02 1.48115e-11 1.17200e-11 2 4.855436384947669e-01 4.855436384854611e-01 9.30578e-12 5.08903e-11 3 -1.387144713883366e-01 -1.387144713977806e-01 9.44397e-12 6.26261e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761451063910694e+00 1.761451063901621e+00 9.07274e-12 1.57185e-11 2 -6.436068902469284e-01 -6.436068902339750e-01 1.29534e-11 1.62327e-10 3 7.520277867683133e-01 7.520277867784723e-01 1.01590e-11 2.25936e-09 * ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978495669843774e-01 5.978495669441928e-01 4.01846e-11 1.70287e-10 2 1.336599625908221e+00 1.336599625903834e+00 4.38760e-12 2.48833e-10 3 8.753613070890680e-01 8.753613070895399e-01 4.71845e-13 2.03182e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232925211278444e-01 4.232925211398273e-01 1.19829e-11 5.38921e-10 2 3.604714256013190e-01 3.604714256068366e-01 5.51759e-12 1.12183e-10 3 -9.557917914634022e-02 -9.557917914771687e-02 1.37665e-12 1.52886e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049839635370190e-01 -5.049839635457117e-01 8.69271e-12 4.93762e-09 * 2 4.028593555955083e-01 4.028593555905340e-01 4.97430e-12 1.13197e-10 3 1.019487440259777e+00 1.019487440261006e+00 1.22902e-12 2.45307e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143679315235e-01 2.575143679511401e-01 1.96165e-11 8.89931e-11 2 3.794699041902144e-01 3.794699042054862e-01 1.52718e-11 1.74710e-09 * 3 -4.713117129503303e-01 -4.713117129520728e-01 1.74255e-12 1.46341e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062913789970854e-01 4.062913789889349e-01 8.15054e-12 4.78814e-11 2 3.113004099982487e-01 3.113004099763724e-01 2.18763e-11 1.31269e-10 3 -4.575010854133840e-01 -4.575010853760834e-01 3.73006e-11 9.92832e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520288074421602e-01 -9.520288074583246e-01 1.61644e-11 2.93744e-10 2 4.430036597914991e-02 4.430036594136190e-02 3.77880e-11 4.15346e-10 3 8.201315309558398e-01 8.201315309927169e-01 3.68771e-11 1.93016e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278330669994e-01 2.873278330834193e-01 1.64199e-11 1.29943e-09 * 2 1.511178710657080e+00 1.511178710664125e+00 7.04525e-12 1.16214e-11 3 1.447152316576861e+00 1.447152316583890e+00 7.02882e-12 7.34903e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440720471953e-01 -3.449440720658067e-01 1.86114e-11 8.52268e-10 2 3.006117814843602e-01 3.006117814845829e-01 2.22711e-13 5.93810e-10 3 -3.734061011993584e-01 -3.734061011816131e-01 1.77452e-11 7.56079e-12 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546371891006622e-02 7.546371887961992e-02 3.04463e-11 2.47814e-11 2 -5.936853543165221e-04 -5.936854021741118e-04 4.78576e-11 6.40679e-11 3 -6.192852745480606e-01 -6.192852745988566e-01 5.07960e-11 4.66246e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449849652828e-01 -3.619449849433316e-01 2.19512e-11 1.49671e-10 2 -8.543636793306955e-01 -8.543636793616002e-01 3.09047e-11 3.29796e-10 3 2.198724405003148e-01 2.198724404689962e-01 3.13186e-11 5.89889e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059747193860e-01 -4.995059747223916e-01 3.00554e-12 2.04116e-09 * 2 1.019971361855770e+00 1.019971361824247e+00 3.15226e-11 1.92645e-10 3 -7.917960899564371e-01 -7.917960899887198e-01 3.22826e-11 4.45220e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695346946185943e-01 5.695346946758391e-01 5.72448e-11 3.86986e-10 2 -2.394436875257496e+00 -2.394436875348813e+00 9.13163e-11 5.57603e-10 3 7.839689253538004e-01 7.839689253997923e-01 4.59920e-11 2.73371e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446233387954978e-01 -5.446233387837512e-01 1.17466e-11 1.94030e-10 2 6.944339727304278e-01 6.944339727396851e-01 9.25726e-12 1.62895e-10 3 -2.318279376267962e-01 -2.318279376415719e-01 1.47757e-11 1.48981e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440919362805603e-01 -2.440919362750074e-01 5.55286e-12 2.65042e-10 2 -7.057629451266983e-01 -7.057629450961792e-01 3.05191e-11 2.80515e-10 3 6.755891953270137e-01 6.755891953024699e-01 2.45438e-11 1.24604e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998224673065407e-02 -7.998224675365749e-02 2.30034e-11 2.94493e-10 2 6.365060479880154e-01 6.365060479755862e-01 1.24292e-11 2.28862e-10 3 -3.994794403525416e-01 -3.994794403512242e-01 1.31739e-12 1.00212e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196127623794479e-02 -7.196127620888118e-02 2.90636e-11 1.02888e-10 2 -9.584854023622629e-01 -9.584854023398558e-01 2.24071e-11 1.22058e-10 3 4.908346513636778e-01 4.908346513712161e-01 7.53836e-12 5.91494e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661913195393788e-01 5.661913195549153e-01 1.55365e-11 1.23588e-10 2 3.764683818959745e-01 3.764683818940127e-01 1.96188e-12 1.75197e-10 3 1.162559918598767e-01 1.162559918643046e-01 4.42792e-12 4.63775e-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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 8.06110e-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. 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 6.525920009176516e-01 6.525920009154408e-01 2.21079e-12 3.71191e-11 2 5.260097133304206e-01 5.260097133251643e-01 5.25624e-12 1.71093e-11 3 7.738147223910322e-01 7.738147223961218e-01 5.08960e-12 2.17252e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 5.545023185671679e-01 5.545023186080641e-01 4.08962e-11 1.92271e-10 2 -1.519492869919511e-01 -1.519492869547493e-01 3.72018e-11 3.81294e-10 3 9.200054359559650e-01 9.200054359296828e-01 2.62822e-11 1.23567e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.165246341283418e+00 1.165246341280450e+00 2.96785e-12 5.31215e-11 2 -2.280358313480382e-01 -2.280358313357514e-01 1.22868e-11 1.43814e-10 3 -5.829280607903533e-01 -5.829280607497190e-01 4.06343e-11 1.62371e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.806032435604608e+00 -1.806032435508867e+00 9.57407e-11 6.17648e-10 2 1.551477161443916e+00 1.551477161427394e+00 1.65221e-11 8.10845e-11 3 -2.099877792037333e+00 -2.099877792047903e+00 1.05707e-11 5.91418e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -9.038207983329113e-01 -9.038207983405337e-01 7.62246e-12 6.25018e-11 2 -1.234251730710628e+00 -1.234251730736021e+00 2.53928e-11 2.79289e-10 3 -1.000510736226845e+00 -1.000510736238703e+00 1.18583e-11 7.54297e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.046091659093460e+00 1.046091659099538e+00 6.07758e-12 4.30997e-11 2 1.451690651240753e+00 1.451690651239110e+00 1.64269e-12 2.62541e-11 3 -2.311956711643252e+00 -2.311956711640586e+00 2.66542e-12 1.69257e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 3.720999155209486e+00 3.720999155184867e+00 2.46194e-11 1.96883e-10 2 -4.416815661631925e+00 -4.416815661617862e+00 1.40634e-11 1.06430e-11 3 2.126557919699199e+00 2.126557919702489e+00 3.28937e-12 4.63829e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -4.863998213455353e+00 -4.863998213402954e+00 5.23990e-11 4.10123e-10 2 4.208626748687696e+00 4.208626748625599e+00 6.20970e-11 1.66887e-10 3 1.290073786326202e+00 1.290073786307215e+00 1.89864e-11 5.41430e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 2.774732233610279e-01 2.774732233633863e-01 2.35845e-12 1.73779e-09 2 8.954392015149528e-01 8.954392014807249e-01 3.42280e-11 4.26968e-10 3 1.117519847208220e+00 1.117519847223694e+00 1.54734e-11 4.76926e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -2.860660463483772e-01 -2.860660463750465e-01 2.66692e-11 1.10120e-10 2 -9.744695254030328e-01 -9.744695254188687e-01 1.58359e-11 4.57628e-09 * 3 -8.070828229755583e-01 -8.070828229796526e-01 4.09428e-12 1.19355e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -6.728228383919865e-01 -6.728228383855447e-01 6.44185e-12 4.76301e-11 2 2.473467393111416e+00 2.473467393086399e+00 2.50164e-11 2.77311e-10 3 -1.989440931304107e+00 -1.989440931306002e+00 1.89559e-12 2.69083e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 4.084380438846484e-01 4.084380438938477e-01 9.19925e-12 1.99633e-10 2 -8.871164117893948e-01 -8.871164117911512e-01 1.75637e-12 7.72690e-11 3 7.152665765808949e-01 7.152665765954386e-01 1.45437e-11 7.25953e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -3.485733160867039e+00 -3.485733160857412e+00 9.62652e-12 1.44581e-09 2 -2.084696644480176e+00 -2.084696644453881e+00 2.62950e-11 4.02904e-11 3 -6.681490466593063e-01 -6.681490466409171e-01 1.83892e-11 1.22395e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 2.837702961293477e+00 2.837702961228064e+00 6.54126e-11 2.20509e-10 2 3.654542398189898e+00 3.654542398175159e+00 1.47384e-11 1.69633e-09 3 -2.369121598247607e+00 -2.369121598255537e+00 7.92966e-12 6.48411e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 9.153970494476003e-01 9.153970494174987e-01 3.01016e-11 4.25672e-10 2 -1.931655784017355e+00 -1.931655784019676e+00 2.32103e-12 3.79869e-11 3 2.223231520854632e+00 2.223231520846580e+00 8.05223e-12 3.65084e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -8.489336908097400e-01 -8.489336908023080e-01 7.43205e-12 2.28517e-10 2 -4.835285698351137e-01 -4.835285698153528e-01 1.97609e-11 8.14325e-11 3 2.416761411050188e+00 2.416761411107318e+00 5.71299e-11 5.09611e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -6.391270663337223e-01 -6.391270663338980e-01 1.75748e-13 2.51218e-10 2 -3.676407192921589e+00 -3.676407192924597e+00 3.00782e-12 7.80718e-09 * 3 -3.305700112756641e+00 -3.305700112729065e+00 2.75753e-11 2.88290e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.759146620555838e+00 1.759146620414905e+00 1.40932e-10 5.33763e-10 2 -2.374171347544562e+00 -2.374171348068170e+00 5.23608e-10 1.61090e-09 3 2.033353352198340e+00 2.033353352148212e+00 5.01275e-11 7.17275e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.271011455404089e+00 1.271011455375316e+00 2.87728e-11 1.93540e-10 2 -1.087055031578211e+00 -1.087055031558399e+00 1.98119e-11 3.88912e-10 3 2.469845543234880e-01 2.469845542710170e-01 5.24710e-11 1.33095e-08 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.144433490595342e+00 -1.144433490493176e+00 1.02166e-10 5.83119e-10 2 4.745017381542420e+00 4.745017381537465e+00 4.95426e-12 3.96053e-10 3 3.386436821274057e+00 3.386436821301110e+00 2.70535e-11 3.87324e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.910268074363704e+00 -1.910268074394899e+00 3.11948e-11 9.34958e-10 2 -1.104765729744141e+00 -1.104765729738355e+00 5.78626e-12 3.08618e-09 * 3 -2.715330740742848e+00 -2.715330740751751e+00 8.90310e-12 3.18780e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.127057639150667e+00 2.127057639227554e+00 7.68865e-11 4.10453e-10 2 -2.255082951351520e+00 -2.255082951334319e+00 1.72014e-11 2.98173e-10 3 2.049663348953539e-01 2.049663350269895e-01 1.31636e-10 2.21927e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.671728430923879e+00 2.671728430908615e+00 1.52638e-11 5.93019e-11 2 -1.139065594844507e+00 -1.139065594853296e+00 8.78897e-12 2.17400e-10 3 9.992543441713331e-01 9.992543441827285e-01 1.13954e-11 7.74415e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -2.012284435461089e+00 -2.012284435681510e+00 2.20421e-10 7.35617e-10 2 1.935667434817790e+00 1.935667434794962e+00 2.28282e-11 1.70119e-08 * 3 1.731835832628744e+00 1.731835832643693e+00 1.49492e-11 2.63044e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -2.813311159514319e+00 -2.813311159612948e+00 9.86291e-11 9.75291e-10 2 -3.555904604365256e+00 -3.555904604310728e+00 5.45284e-11 1.56232e-09 3 -1.826059166772696e+00 -1.826059166798949e+00 2.62532e-11 1.43319e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.748630492279846e+00 2.748630492341291e+00 6.14451e-11 1.72970e-10 2 2.315731506514406e+00 2.315731506352151e+00 1.62255e-10 2.12520e-09 * 3 -6.142462433528181e-01 -6.142462434657556e-01 1.12938e-10 2.02640e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 4.838662398198920e-01 4.838662398140834e-01 5.80863e-12 2.62242e-10 2 5.079327196985884e-01 5.079327198041546e-01 1.05566e-10 4.35827e-10 3 2.319292339950561e-01 2.319292340354801e-01 4.04240e-11 4.60272e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 6.602303028962775e-01 6.602303028605218e-01 3.57557e-11 6.87661e-11 2 2.408128468973747e-01 2.408128469162214e-01 1.88467e-11 7.89701e-11 3 4.432688929788344e-01 4.432688929847928e-01 5.95846e-12 3.26641e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -3.349829218529480e+00 -3.349829218813654e+00 2.84174e-10 9.60963e-10 2 2.499824923970719e+00 2.499824924092677e+00 1.21958e-10 7.86750e-10 3 -1.693756897575574e+00 -1.693756897570766e+00 4.80749e-12 2.32450e-09 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.441234181694730e-01 -1.441234181719236e-01 2.45057e-12 1.50908e-10 2 5.024762977110800e-01 5.024762977136390e-01 2.55895e-12 9.01681e-11 3 9.594338981268778e-01 9.594338981160151e-01 1.08628e-11 9.17886e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.803852032376189e+00 1.803852032361526e+00 1.46629e-11 5.95877e-11 2 8.739968735033726e-01 8.739968735363882e-01 3.30156e-11 3.27416e-10 3 9.471701258918630e-01 9.471701259143701e-01 2.25071e-11 1.53462e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.231819196874642e-01 -2.231819197363457e-01 4.88814e-11 3.36155e-10 2 -7.977413536173987e-01 -7.977413535926261e-01 2.47726e-11 9.87308e-10 3 -7.837037494653412e-01 -7.837037493475244e-01 1.17817e-10 5.03513e-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 = 22, direction = 3: |F_model - F_numer| error = ----------------------- = 6.42230e-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 = 4.133002281188965 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 -3.503703068828135e-01 -3.503703068814980e-01 1.31550e-12 4.30902e-11 2 -8.471420005764105e-01 -8.471420005663698e-01 1.00407e-11 9.32732e-12 3 -4.835070474749117e-01 -4.835070474689854e-01 5.92626e-12 1.61756e-10 ----------------------------------------------------------------------------------------------------- 2 Ti 1 1.680484749625669e+00 1.680484749641469e+00 1.58005e-11 6.86591e-11 2 -2.915537703501101e-01 -2.915537703574962e-01 7.38615e-12 9.23888e-11 3 -1.391909745588915e+00 -1.391909745579584e+00 9.33120e-12 6.54010e-12 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -3.616340795157413e-02 -3.616340797093734e-02 1.93632e-11 2.22078e-11 2 3.481957025250513e-01 3.481957025142768e-01 1.07745e-11 9.13578e-10 3 -6.025655653950520e-01 -6.025655653948443e-01 2.07723e-13 4.81980e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -4.309491287685558e-01 -4.309491287654718e-01 3.08398e-12 4.32316e-11 2 -1.296016506670362e-01 -1.296016506545143e-01 1.25219e-11 3.42896e-10 3 2.131006415735420e+00 2.131006415759970e+00 2.45493e-11 5.65454e-11 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -8.552846749943066e-02 -8.552846750139373e-02 1.96307e-12 6.88464e-11 2 -1.220650633430695e-01 -1.220650633510390e-01 7.96949e-12 1.30079e-10 3 3.209492644461658e-01 3.209492644458422e-01 3.23575e-13 2.57715e-10 ----------------------------------------------------------------------------------------------------- 6 Ti 1 -3.971659540064743e-01 -3.971659540030085e-01 3.46573e-12 7.27661e-11 2 5.083122349157090e-01 5.083122349192528e-01 3.54383e-12 1.12318e-09 3 6.819429508215769e-02 6.819429509843965e-02 1.62820e-11 7.25160e-11 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -2.996613534176150e-01 -2.996613534148464e-01 2.76856e-12 7.51413e-10 2 -7.467067149730257e-01 -7.467067149883008e-01 1.52751e-11 7.15754e-11 3 -6.646557400828728e-01 -6.646557400772026e-01 5.67013e-12 2.02405e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 2.022392319269295e+00 2.022392319291900e+00 2.26059e-11 3.79610e-10 2 -2.819907801837414e+00 -2.819907801867646e+00 3.02327e-11 1.03880e-10 3 -2.182750240450853e+00 -2.182750240501546e+00 5.06928e-11 1.22176e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -2.436854351465895e-01 -2.436854351515815e-01 4.99201e-12 6.80447e-11 2 7.724072159298814e-01 7.724072159399751e-01 1.00937e-11 9.86370e-11 3 -4.202389602328898e-01 -4.202389602523345e-01 1.94448e-11 1.36321e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -9.108363069610044e-02 -9.108363067864765e-02 1.74528e-11 8.57673e-11 2 1.313326861075662e-01 1.313326861015252e-01 6.04095e-12 1.68488e-10 3 1.783046296841281e-01 1.783046296981795e-01 1.40514e-11 1.37701e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -1.156295854092116e+00 -1.156295854056323e+00 3.57934e-11 8.37845e-11 2 2.079729966699581e+00 2.079729966730511e+00 3.09299e-11 1.20468e-09 3 -1.443420538985710e+00 -1.443420538981262e+00 4.44800e-12 1.76182e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -2.170944432443080e-01 -2.170944432325190e-01 1.17890e-11 1.48106e-10 2 1.089550826869760e+00 1.089550826869546e+00 2.13385e-13 7.61864e-11 3 -1.793804228779590e+00 -1.793804228775478e+00 4.11182e-12 1.01059e-09 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -1.329084422134275e-01 -1.329084421850243e-01 2.84031e-11 7.69380e-11 2 2.644469655365713e-01 2.644469655195140e-01 1.70573e-11 1.23055e-10 3 6.874664580547890e-02 6.874664573275420e-02 7.27247e-11 9.63974e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 8.116995882914707e-02 8.116995883440174e-02 5.25467e-12 7.25945e-11 2 1.535887329821591e-01 1.535887329829684e-01 8.09269e-13 1.25565e-10 3 -4.484758816464124e-03 -4.484758817371707e-03 9.07583e-13 9.00048e-12 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -2.039057882641974e-01 -2.039057882824860e-01 1.82885e-11 4.92821e-10 2 4.873709845185510e-01 4.873709845157670e-01 2.78405e-12 3.07883e-09 * 3 1.220344575182308e-02 1.220344575795038e-02 6.12730e-12 7.94152e-11 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -2.327024773534611e-01 -2.327024773332783e-01 2.01828e-11 8.02223e-11 2 -2.723830361282134e-01 -2.723830360886361e-01 3.95772e-11 3.82324e-11 3 -5.409570811738588e-01 -5.409570811637326e-01 1.01261e-11 3.87937e-11 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -7.385799571711141e-02 -7.385799566713903e-02 4.99724e-11 3.11970e-10 2 -2.600427114176362e-01 -2.600427114198455e-01 2.20929e-12 5.72015e-11 3 -1.498052849454120e-01 -1.498052849236647e-01 2.17473e-11 3.74992e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -2.770346327410770e+00 -2.770346327484792e+00 7.40221e-11 9.52136e-11 2 4.361484783281749e-01 4.361484783254456e-01 2.72937e-12 6.12530e-10 3 3.112505243354450e+00 3.112505243290404e+00 6.40465e-11 4.76791e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -6.351691800753727e-01 -6.351691800945852e-01 1.92125e-11 1.36136e-10 2 1.247638279270686e-01 1.247638279288470e-01 1.77836e-12 7.82003e-11 3 6.339545653750698e-01 6.339545653464738e-01 2.85960e-11 1.37940e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -7.007052111338647e-01 -7.007052111524843e-01 1.86196e-11 6.89591e-11 2 -7.693640513787107e-01 -7.693640513554755e-01 2.32352e-11 1.82329e-09 * 3 -4.861199886405844e-01 -4.861199885985306e-01 4.20538e-11 1.42848e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 1.915935920062201e+00 1.915935920064485e+00 2.28484e-12 2.36585e-10 2 -1.070238444780537e+00 -1.070238444778669e+00 1.86806e-12 1.34406e-09 3 -5.483146128756498e-01 -5.483146128569255e-01 1.87242e-11 1.91799e-09 * ----------------------------------------------------------------------------------------------------- 22 Ti 1 2.324743039864985e-01 2.324743039771188e-01 9.37966e-12 1.39995e-10 2 6.698625649288341e-01 6.698625649193166e-01 9.51750e-12 9.15965e-11 3 2.145085580136423e+00 2.145085579986561e+00 1.49861e-10 4.56994e-09 * ----------------------------------------------------------------------------------------------------- 23 Ti 1 -5.659920954899250e-01 -5.659920955303810e-01 4.04560e-11 4.84538e-11 2 6.069328601927430e-01 6.069328601914933e-01 1.24967e-12 6.61063e-11 3 -6.211277440517442e-01 -6.211277440679664e-01 1.62222e-11 7.02979e-11 ----------------------------------------------------------------------------------------------------- 24 Ti 1 9.006398812665548e-01 9.006398812518963e-01 1.46585e-11 1.37858e-10 2 -1.374893211242588e+00 -1.374893211221512e+00 2.10765e-11 1.61561e-10 3 7.159509323176382e-01 7.159509321892624e-01 1.28376e-10 1.53679e-09 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -6.530907061093663e-02 -6.530907062497851e-02 1.40419e-11 8.61707e-10 2 -1.740656678484755e+00 -1.740656678507825e+00 2.30704e-11 2.56263e-10 3 1.390233781921955e+00 1.390233781908787e+00 1.31684e-11 1.83803e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 9.510351182654988e-01 9.510351182565240e-01 8.97482e-12 1.39091e-09 2 5.763431401885825e-01 5.763431401942707e-01 5.68823e-12 6.24040e-10 3 8.621467871438866e-01 8.621467871313389e-01 1.25477e-11 1.50362e-09 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -3.635619145578022e-01 -3.635619144969170e-01 6.08852e-11 9.47712e-11 2 1.686252525295225e+00 1.686252525248663e+00 4.65619e-11 1.75343e-10 3 1.040820767807253e-01 1.040820767588498e-01 2.18756e-11 4.34038e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 1.349685974116738e-01 1.349685973979609e-01 1.37129e-11 8.08726e-10 2 -1.339842406976686e-01 -1.339842406921485e-01 5.52011e-12 3.38362e-09 * 3 1.298863026218778e-01 1.298863026074230e-01 1.44548e-11 2.43745e-09 * ----------------------------------------------------------------------------------------------------- 29 Ti 1 1.009895755673859e+00 1.009895755632314e+00 4.15441e-11 8.51369e-10 2 8.865705674114142e-01 8.865705674481823e-01 3.67681e-11 1.45712e-09 3 -9.714945832421635e-01 -9.714945832410919e-01 1.07159e-12 3.41338e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 1.284823151770430e-01 1.284823151889486e-01 1.19056e-11 3.95565e-11 2 3.914954921503628e-01 3.914954921676410e-01 1.72782e-11 9.11096e-11 3 -5.562363960068657e-01 -5.562363960171584e-01 1.02927e-11 1.86000e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 4.804000835898751e-01 4.804000836083221e-01 1.84471e-11 3.05564e-10 2 -9.051249993028532e-01 -9.051249992991706e-01 3.68261e-12 5.14522e-11 3 7.968280935149723e-01 7.968280934816971e-01 3.32752e-11 1.78509e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 -4.854225186248672e-01 -4.854225186292649e-01 4.39776e-12 3.11510e-09 * 2 2.703596026727918e-01 2.703596025852117e-01 8.75801e-11 9.71584e-11 3 1.913144570713664e-01 1.913144570034838e-01 6.78826e-11 7.24960e-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 = 13, direction = 3: |F_model - F_numer| error = ----------------------- = 1.05787e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Al Ni Ti | a0 = 3.8569493710384757 | (Configuration in file "config-AlNiTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.011596785466261e-01 3.011596785372101e-01 9.41597e-12 2.84783e-10 2 4.432803017770469e-01 4.432803017879696e-01 1.09228e-11 5.49423e-09 * 3 1.679365609056551e-01 1.679365609180512e-01 1.23961e-11 9.41553e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.736737549036017e-01 -3.736737549060628e-01 2.46114e-12 2.28871e-10 2 -1.277719234954669e+00 -1.277719234899382e+00 5.52867e-11 7.80018e-11 3 6.526267730629031e-01 6.526267730791211e-01 1.62180e-11 2.26060e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -4.060874128660796e-01 -4.060874128200319e-01 4.60477e-11 1.19659e-10 2 1.076947054689899e+00 1.076947054685965e+00 3.93374e-12 5.48544e-09 * 3 6.515501241854476e-01 6.515501242113095e-01 2.58620e-11 9.08119e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 3.666589468374626e-01 3.666589468569784e-01 1.95157e-11 2.28108e-10 2 -6.186539183625254e-01 -6.186539183788079e-01 1.62825e-11 1.04386e-08 * 3 -3.636666854022159e+00 -3.636666853947388e+00 7.47704e-11 1.26181e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 8.213650661534107e-01 8.213650661592882e-01 5.87752e-12 2.68389e-10 2 1.981568910069166e-01 1.981568910020844e-01 4.83213e-12 2.01548e-09 3 4.740333364499508e-01 4.740333364619383e-01 1.19875e-11 8.06531e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 -5.025564056262857e-01 -5.025564056235049e-01 2.78078e-12 1.39310e-10 2 -9.354128048369312e-01 -9.354128047717216e-01 6.52096e-11 9.26706e-11 3 -3.597100029223917e-01 -3.597100029477698e-01 2.53780e-11 4.48032e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.051664530916974e+00 -1.051664530919628e+00 2.65388e-12 7.08356e-11 2 1.108970727690516e+00 1.108970727637418e+00 5.30977e-11 9.02479e-10 3 1.631349088687048e-01 1.631349088522595e-01 1.64453e-11 2.14368e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -4.596769265692255e-02 -4.596769266075725e-02 3.83470e-12 3.08818e-10 2 -1.892822966682408e-01 -1.892822966188703e-01 4.93705e-11 5.65453e-10 3 -7.082363152563368e-01 -7.082363152484713e-01 7.86549e-12 1.81900e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.864418512271773e-01 -1.864418512327104e-01 5.53313e-12 1.78303e-10 2 7.621924735962105e-01 7.621924735834900e-01 1.27205e-11 5.05555e-09 * 3 5.725130792689856e-01 5.725130792841667e-01 1.51811e-11 7.45943e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -7.658762287391623e-02 -7.658762285362179e-02 2.02944e-11 8.11311e-11 2 -7.884797598894515e-01 -7.884797598798825e-01 9.56901e-12 3.95857e-09 * 3 8.045595626401897e-01 8.045595626409627e-01 7.73048e-13 3.98602e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.925045589382771e+00 -1.925045589372200e+00 1.05704e-11 2.63141e-10 2 -1.529986181585234e+00 -1.529986181529303e+00 5.59306e-11 6.63120e-10 3 9.430280843415069e-02 9.430280855078939e-02 1.16639e-10 3.31978e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.532521803516094e+00 -1.532521803519548e+00 3.45390e-12 4.55754e-09 * 2 -6.118972150532350e-01 -6.118972150756529e-01 2.24178e-11 2.97649e-11 3 -1.454530489110171e+00 -1.454530489095291e+00 1.48803e-11 9.16256e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 6.193999996957256e-01 6.193999997489327e-01 5.32071e-11 1.96675e-10 2 -2.900862261947981e+00 -2.900862261982342e+00 3.43605e-11 1.74188e-10 3 -4.523852661579923e+00 -4.523852661623180e+00 4.32570e-11 2.92724e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 1.754878215831519e+00 1.754878215822099e+00 9.42024e-12 1.68392e-11 2 2.250342423690639e-01 2.250342423478882e-01 2.11757e-11 2.20928e-10 3 -1.302992017083384e+00 -1.302992017091667e+00 8.28360e-12 6.75507e-09 * ----------------------------------------------------------------------------------------------------- 15 Ti 1 -5.040807249248407e-01 -5.040807247924838e-01 1.32357e-10 1.54863e-10 2 -7.126283580773944e-02 -7.126283592692946e-02 1.19190e-10 1.01243e-10 3 1.460506811701858e+00 1.460506811692476e+00 9.38183e-12 1.58936e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 3.368832661741352e-01 3.368832661362821e-01 3.78531e-11 7.79532e-10 2 4.897514927041388e+00 4.897514926986777e+00 5.46105e-11 1.94132e-08 * 3 4.916017445087935e+00 4.916017445039603e+00 4.83320e-11 1.36279e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -7.690865514493118e-01 -7.690865513690698e-01 8.02420e-11 9.63467e-11 2 -1.257710395228038e+00 -1.257710395233518e+00 5.48073e-12 1.40878e-10 3 1.850040900964719e-01 1.850040900245436e-01 7.19283e-11 2.36432e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -1.662192823494998e+00 -1.662192823494508e+00 4.89164e-13 2.78866e-10 2 -3.691457551449366e-01 -3.691457553247263e-01 1.79790e-10 4.04951e-10 3 -1.137795939512670e+00 -1.137795939428107e+00 8.45632e-11 4.26839e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 6.166137852423366e-01 6.166137851585104e-01 8.38262e-11 2.31618e-08 * 2 -4.210300016481873e-01 -4.210300016760584e-01 2.78711e-11 4.74803e-10 3 3.699194591605779e-01 3.699194592472104e-01 8.66325e-11 5.72804e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 6.124626119652717e-01 6.124626120104143e-01 4.51426e-11 2.08410e-10 2 6.231959583810811e-01 6.231959584073133e-01 2.62322e-11 5.05734e-11 3 7.258487996946031e-02 7.258487996681691e-02 2.64340e-12 1.66362e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 8.496949547060064e-01 8.496949546581110e-01 4.78955e-11 4.93203e-10 2 -1.365716007057338e+00 -1.365716007295950e+00 2.38612e-10 4.60437e-10 3 -1.419660315348764e+00 -1.419660315329878e+00 1.88860e-11 2.53352e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 6.949572856043053e-01 6.949572855703819e-01 3.39233e-11 7.07900e-11 2 5.346743341237073e-02 5.346743337600030e-02 3.63704e-11 2.03681e-09 3 -9.472518845493937e-01 -9.472518845782685e-01 2.88748e-11 2.42471e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -8.183656005678323e-02 -8.183656002942494e-02 2.73583e-11 4.15193e-10 2 9.282912098875010e-02 9.282912093857557e-02 5.01745e-11 4.66795e-10 3 -3.033440448789892e-01 -3.033440449013725e-01 2.23832e-11 8.74243e-11 ----------------------------------------------------------------------------------------------------- 24 Ti 1 1.947023947313897e+00 1.947023947267873e+00 4.60247e-11 1.63975e-10 2 4.390692305303868e-01 4.390692305609699e-01 3.05831e-11 4.72925e-11 3 4.472824799629653e+00 4.472824799631772e+00 2.11831e-12 2.33272e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -1.312081092210015e+00 -1.312081092219910e+00 9.89431e-12 4.81408e-10 2 2.369545149275810e+00 2.369545149281775e+00 5.96545e-12 2.96324e-10 3 1.046186749577721e+00 1.046186749553458e+00 2.42624e-11 1.74332e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 1.570861789145321e+00 1.570861789109639e+00 3.56812e-11 1.13769e-09 2 -4.643606559436720e-01 -4.643606559953034e-01 5.16314e-11 3.84571e-09 * 3 1.935014098687735e+00 1.935014098732739e+00 4.50042e-11 2.51682e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 4.913362074455225e-01 4.913362074505204e-01 4.99795e-12 1.24120e-10 2 -7.193827842238070e-01 -7.193827841661723e-01 5.76347e-11 1.83971e-10 3 1.596430227582313e-01 1.596430226130845e-01 1.45147e-10 2.56124e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -4.270188582318679e-01 -4.270188582243333e-01 7.53464e-12 1.33292e-10 2 1.013498702739090e+00 1.013498702751940e+00 1.28504e-11 2.46124e-10 3 -4.180898968186767e-01 -4.180898967896877e-01 2.89890e-11 1.84842e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 1.460027543035456e+00 1.460027543035309e+00 1.46771e-13 2.23835e-10 2 1.835647160209317e+00 1.835647160251913e+00 4.25966e-11 1.15529e-10 3 -1.229912511028589e+00 -1.229912511037691e+00 9.10139e-12 1.14653e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -7.380914191691214e-01 -7.380914191657445e-01 3.37685e-12 6.96564e-09 * 2 -6.337913091287740e-01 -6.337913091247830e-01 3.99103e-12 1.67275e-09 3 9.726425253171861e-02 9.726425249829046e-02 3.34281e-11 3.48190e-09 * ----------------------------------------------------------------------------------------------------- 31 Al 1 -5.970034504465811e-01 -5.970034504719650e-01 2.53839e-11 7.09365e-10 2 -5.564004404999434e-01 -5.564004404928482e-01 7.09521e-12 3.40764e-10 3 -4.913769160013985e-01 -4.913769159786683e-01 2.27303e-11 7.01122e-09 * ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.513851537436546e-01 -2.513851537435872e-01 6.73905e-14 3.45342e-10 2 -4.282555157271421e-01 -4.282555157083642e-01 1.87779e-11 8.86464e-10 3 -3.622029149045002e-01 -3.622029149037106e-01 7.89535e-13 2.37747e-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 = 15, direction = 2: |F_model - F_numer| error = ----------------------- = 1.67254e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.06110e-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 8.06110e-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.