!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JeongParkDo_2018_PdNi__MO_008996216289_002 Supported species : Ni Pd 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 3.098661721400986e-01 3.098661721463710e-01 6.27243e-12 7.31479e-09 * 2 -4.185873595629717e-01 -4.185873595585839e-01 4.38782e-12 1.59974e-09 3 -5.374098231714584e-01 -5.374098231896826e-01 1.82242e-11 5.21051e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.430679215735595e+00 -1.430679215734723e+00 8.72635e-13 1.66878e-10 2 1.376079533633798e+00 1.376079533580369e+00 5.34290e-11 1.50393e-10 3 1.054420393355629e+00 1.054420393435938e+00 8.03084e-11 1.02039e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 9.291556804899461e-01 9.291556804736556e-01 1.62905e-11 1.75889e-10 2 5.680297967567378e-01 5.680297967475190e-01 9.21885e-12 8.36571e-11 3 -8.424571486613517e-01 -8.424571486474423e-01 1.39094e-11 8.97485e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.014689701063706e+00 1.014689701062949e+00 7.56950e-13 2.12787e-10 2 7.156375933393864e-01 7.156375933058234e-01 3.35629e-11 3.01380e-10 3 5.491131089670194e-01 5.491131089126090e-01 5.44104e-11 9.89411e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 3.857154016373554e-01 3.857154016477573e-01 1.04019e-11 2.53155e-10 2 -1.398780702145706e+00 -1.398780702130339e+00 1.53670e-11 1.02439e-10 3 7.279632406648455e-01 7.279632406833044e-01 1.84589e-11 4.46430e-09 * ----------------------------------------------------------------------------------------------------- 6 Ni 1 9.979910435195918e-01 9.979910435245615e-01 4.96969e-12 6.34207e-11 2 1.766192141826627e+00 1.766192141842461e+00 1.58340e-11 5.66356e-10 3 -1.484671907655668e+00 -1.484671907606944e+00 4.87241e-11 3.91852e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 7.169753090106543e-01 7.169753090368540e-01 2.61997e-11 4.76075e-11 2 -5.174881698309953e+00 -5.174881698312443e+00 2.48956e-12 2.51464e-10 3 -4.223500902082715e+00 -4.223500901990914e+00 9.18012e-11 6.54566e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -3.198673525339420e+00 -3.198673525324014e+00 1.54059e-11 2.23285e-10 2 -1.550659471320007e+00 -1.550659471148296e+00 1.71711e-10 2.69532e-10 3 -3.147423467028703e-01 -3.147423468145245e-01 1.11654e-10 2.83293e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 6.027841078772599e-02 6.027841082092482e-02 3.31988e-11 1.52442e-10 2 -1.260421448425340e+00 -1.260421448367827e+00 5.75131e-11 2.45072e-10 3 -9.609377217415294e-01 -9.609377217298291e-01 1.17003e-11 8.63385e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.658049709021940e+00 -1.658049708995376e+00 2.65643e-11 2.65780e-10 2 1.311611775456432e+00 1.311611775459750e+00 3.31823e-12 6.08932e-10 3 -2.231400814627049e+00 -2.231400814772421e+00 1.45373e-10 2.50544e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.210789785998564e+00 -1.210789785944288e+00 5.42761e-11 7.29843e-10 2 -1.881518307854475e+00 -1.881518307693679e+00 1.60796e-10 6.45345e-10 3 2.038463913220101e+00 2.038463913286283e+00 6.61822e-11 1.18152e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 2.492317496437299e-01 2.492317496310100e-01 1.27199e-11 3.16068e-10 2 1.485360491649274e+00 1.485360491640864e+00 8.40972e-12 1.80633e-10 3 4.197807370885200e-01 4.197807370419894e-01 4.65307e-11 2.15138e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.578198408760966e+00 -2.578198408734952e+00 2.60147e-11 3.21323e-10 2 -3.499508934048835e+00 -3.499508934100007e+00 5.11724e-11 2.66569e-10 3 -5.026655205357359e+00 -5.026655205333146e+00 2.42135e-11 4.11292e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.345365310079879e+00 1.345365309945942e+00 1.33936e-10 2.66015e-10 2 2.236806903404758e+00 2.236806903397651e+00 7.10676e-12 4.48568e-10 3 -7.822685646290608e-01 -7.822685646304948e-01 1.43396e-12 2.72031e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.262398565373250e+00 4.262398565377050e+00 3.80052e-12 2.50335e-09 * 2 -2.342022929815449e+00 -2.342022929850905e+00 3.54561e-11 3.33373e-10 3 1.697205185812570e+00 1.697205185726840e+00 8.57305e-11 4.92251e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.636049861672688e+00 1.636049861682999e+00 1.03109e-11 2.26077e-09 * 2 2.939065593556866e+00 2.939065593530340e+00 2.65254e-11 5.09974e-10 3 2.047334955401704e+00 2.047334955395394e+00 6.31006e-12 8.98609e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.557472844863828e+00 -1.557472844925772e+00 6.19438e-11 1.55914e-10 2 -1.974820146582943e+00 -1.974820146552808e+00 3.01352e-11 1.49627e-10 3 -2.483435729319555e+00 -2.483435729318527e+00 1.02807e-12 4.62625e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 9.079721709844980e-01 9.079721709245787e-01 5.99193e-11 7.06806e-11 2 2.841456196966379e+00 2.841456196968522e+00 2.14362e-12 2.96827e-10 3 -1.113830340723341e+00 -1.113830340773792e+00 5.04514e-11 1.18035e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 7.873159818103631e-01 7.873159818101023e-01 2.60791e-13 1.21753e-09 2 -1.769402739153211e+00 -1.769402739182367e+00 2.91562e-11 6.38042e-10 3 1.385458502108050e+00 1.385458502112012e+00 3.96261e-12 3.41916e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.477141040335073e-01 -1.477141041618418e-01 1.28335e-10 1.51649e-11 2 2.662116946090900e+00 2.662116946036933e+00 5.39675e-11 2.50631e-10 3 1.802216584003822e+00 1.802216583988386e+00 1.54365e-11 1.12895e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.873875073821733e+00 -2.873875073848427e+00 2.66942e-11 5.39843e-10 2 -1.637418350950207e-01 -1.637418350827990e-01 1.22217e-11 2.22877e-11 3 8.133249356427591e-01 8.133249356309358e-01 1.18233e-11 1.42121e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.556078404691773e+00 1.556078404687616e+00 4.15712e-12 3.71098e-09 * 2 4.964806572520164e+00 4.964806572469880e+00 5.02842e-11 2.67702e-09 * 3 3.709361182246031e+00 3.709361182281433e+00 3.54015e-11 2.66658e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.821544520533444e-01 1.821544520188044e-01 3.45400e-11 1.35031e-10 2 1.179777128885409e-01 1.179777128425499e-01 4.59910e-11 4.28497e-11 3 6.181467295986366e-01 6.181467296267460e-01 2.81094e-11 2.97783e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 7.556683923257050e-01 7.556683923354097e-01 9.70468e-12 1.33950e-09 2 9.586312180403694e-01 9.586312179783815e-01 6.19880e-11 1.98783e-10 3 -5.467545191882289e-01 -5.467545192353357e-01 4.71068e-11 1.70380e-08 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.813196071847872e-01 -1.813196072327168e-01 4.79296e-11 1.03248e-10 2 -1.765389375167548e+00 -1.765389375040610e+00 1.26938e-10 3.65532e-10 3 8.754090420027816e-01 8.754090420234317e-01 2.06501e-11 4.57870e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -8.702943158533365e-01 -8.702943157579578e-01 9.53787e-11 3.90311e-10 2 1.375340750504491e+00 1.375340750522608e+00 1.81177e-11 1.80593e-10 3 -2.262332186582011e+00 -2.262332186682823e+00 1.00812e-10 1.29726e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.266770548918808e+00 2.266770548889436e+00 2.93725e-11 5.75703e-10 2 -5.906958831439110e+00 -5.906958831396422e+00 4.26876e-11 1.17952e-09 3 8.774368171176307e-01 8.774368171167012e-01 9.29479e-13 1.46969e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.690511137492881e+00 -3.690511137488263e+00 4.61808e-12 8.74349e-11 2 3.375824382943495e+00 3.375824382960858e+00 1.73630e-11 1.51756e-10 3 3.731860729533226e-01 3.731860729939714e-01 4.06488e-11 4.03664e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.211238646780470e+00 -1.211238646780002e+00 4.67848e-13 1.30609e-10 2 -1.145681929746742e+00 -1.145681929748156e+00 1.41420e-12 7.36966e-11 3 1.059926340515093e+00 1.059926340399996e+00 1.15097e-10 3.71400e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.466366317273386e-01 1.466366317116427e-01 1.56959e-11 3.78592e-10 2 1.297233198619693e+00 1.297233198713895e+00 9.42022e-11 4.58546e-10 3 1.544295485469341e+00 1.544295485505779e+00 3.64380e-11 6.07354e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 9.742218933694839e-01 9.742218934089321e-01 3.94481e-11 2.87426e-10 2 -1.222739205927279e+00 -1.222739205935686e+00 8.40683e-12 3.05316e-10 3 2.638505766777093e-01 2.638505765940523e-01 8.36570e-11 4.82393e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.124280693587090e+00 1.124280693598722e+00 1.16316e-11 6.39038e-10 2 1.482944106396682e+00 1.482944106458672e+00 6.19902e-11 1.74774e-09 3 9.535034075966285e-01 9.535034075588446e-01 3.77840e-11 4.47092e-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 = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 8.68803e-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 = Pd | a0 = 3.889087677001953 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 4.106522708147115e-01 4.106522708178944e-01 3.18290e-12 3.16851e-10 2 1.362316561257200e+00 1.362316561274162e+00 1.69620e-11 7.62301e-12 3 7.745302403283791e-01 7.745302403237755e-01 4.60365e-12 2.39662e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -3.376691765493406e+00 -3.376691765488036e+00 5.36948e-12 1.98284e-10 2 2.899367659011010e+00 2.899367659012800e+00 1.78968e-12 1.56454e-10 3 -1.249983520708625e+00 -1.249983520761207e+00 5.25828e-11 1.05201e-10 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -2.956805170130620e-01 -2.956805169581721e-01 5.48899e-11 2.52950e-10 2 -1.597961970295377e+00 -1.597961970284164e+00 1.12133e-11 2.53528e-11 3 2.663138715876541e+00 2.663138715920540e+00 4.39990e-11 2.79559e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -1.460660575957023e+00 -1.460660575924051e+00 3.29712e-11 2.31417e-10 2 3.676325194821893e+00 3.676325194819846e+00 2.04725e-12 2.39488e-11 3 -5.634171158445249e+00 -5.634171158463997e+00 1.87477e-11 5.27312e-12 ----------------------------------------------------------------------------------------------------- 5 Pd 1 3.223751490877832e+00 3.223751490859605e+00 1.82276e-11 6.30926e-11 2 -2.702663081756210e+00 -2.702663081784353e+00 2.81428e-11 5.59510e-10 3 -2.884514012933622e-01 -2.884514012763625e-01 1.69996e-11 9.64579e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 1.128254292096193e+00 1.128254292093301e+00 2.89213e-12 1.46196e-10 2 -4.047039308018317e-01 -4.047039307959158e-01 5.91588e-12 1.24790e-10 3 -1.013953924041838e+00 -1.013953924042256e+00 4.18110e-13 1.78795e-09 * ----------------------------------------------------------------------------------------------------- 7 Pd 1 8.091788507036092e-01 8.091788507145521e-01 1.09429e-11 6.91639e-11 2 8.054018605897800e-02 8.054018608457451e-02 2.55965e-11 9.58038e-09 * 3 -6.969429617007117e-01 -6.969429617008815e-01 1.69864e-13 8.79162e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -5.832334110784244e-01 -5.832334110721480e-01 6.27642e-12 1.37077e-09 2 -3.303720978893857e+00 -3.303720978924847e+00 3.09903e-11 2.25119e-10 3 5.834704416263762e+00 5.834704416292496e+00 2.87335e-11 1.73475e-10 ----------------------------------------------------------------------------------------------------- 9 Pd 1 -7.568214895263197e-01 -7.568214895312257e-01 4.90608e-12 2.78806e-10 2 -2.996129167451001e-01 -2.996129167723380e-01 2.72379e-11 6.50743e-10 3 -9.730261063458734e-01 -9.730261063621050e-01 1.62316e-11 8.59245e-11 ----------------------------------------------------------------------------------------------------- 10 Pd 1 6.577823240957678e-01 6.577823241023806e-01 6.61282e-12 4.38730e-10 2 -6.120633656020741e-01 -6.120633656164518e-01 1.43777e-11 1.06354e-10 3 2.450940336356146e-02 2.450940332841620e-02 3.51453e-11 2.27366e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 2.348956609807964e+00 2.348956609830782e+00 2.28186e-11 2.08579e-09 * 2 1.092123326128076e+00 1.092123326172320e+00 4.42435e-11 2.52721e-10 3 1.073043919234346e+00 1.073043919271869e+00 3.75222e-11 1.23769e-09 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -9.427825525873679e-03 -9.427825509270273e-03 1.66034e-11 2.14818e-10 2 -4.027777086856579e-01 -4.027777087803119e-01 9.46541e-11 1.89444e-10 3 5.040420762893323e-01 5.040420763335557e-01 4.42234e-11 1.69472e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -5.813234890694903e-01 -5.813234890571212e-01 1.23691e-11 2.84421e-11 2 4.143673885748150e+00 4.143673885741237e+00 6.91269e-12 1.48026e-10 3 -2.927678388300645e+00 -2.927678388282284e+00 1.83604e-11 6.64846e-11 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -4.956753093220136e-01 -4.956753093161846e-01 5.82906e-12 1.99894e-11 2 -9.624222552413064e-01 -9.624222552518003e-01 1.04938e-11 9.92517e-12 3 7.878969961938158e-01 7.878969961819533e-01 1.18625e-11 7.53904e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 3.220786492422006e-01 3.220786492276877e-01 1.45129e-11 1.67638e-10 2 1.589846943655724e+00 1.589846943574261e+00 8.14631e-11 5.41817e-10 3 -1.074873997475438e+00 -1.074873997497675e+00 2.22373e-11 3.12763e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 1.039126330695998e+00 1.039126330868959e+00 1.72961e-10 3.28571e-10 2 -9.777657209088968e-01 -9.777657209006039e-01 8.29292e-12 2.57125e-10 3 -8.600712397746588e-01 -8.600712397037303e-01 7.09285e-11 4.66859e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 3.936048629694208e-01 3.936048630164768e-01 4.70560e-11 5.23746e-10 2 -4.943888430594630e+00 -4.943888430701115e+00 1.06485e-10 4.20597e-10 3 2.309414423816738e+00 2.309414423822620e+00 5.88285e-12 1.49515e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 4.595950911460308e+00 4.595950911484510e+00 2.42020e-11 5.99488e-10 2 -2.137804983137308e+00 -2.137804983159114e+00 2.18061e-11 2.05070e-10 3 -1.329149517412414e+00 -1.329149517384807e+00 2.76066e-11 3.23014e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 1.706833531403984e-01 1.706833531604252e-01 2.00268e-11 4.99548e-09 * 2 6.132734197962906e-01 6.132734197835725e-01 1.27180e-11 3.91467e-11 3 -5.273211404624883e-01 -5.273211404578821e-01 4.60620e-12 5.52024e-10 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -8.845453523122382e-01 -8.845453523541915e-01 4.19533e-11 1.04201e-09 2 3.481698650483105e-01 3.481698650563447e-01 8.03418e-12 3.84413e-10 3 1.437026074928417e+00 1.437026074969714e+00 4.12970e-11 3.65634e-11 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -6.973849847794297e-01 -6.973849847868223e-01 7.39264e-12 1.05529e-10 2 1.234433286388216e+00 1.234433286397251e+00 9.03566e-12 7.88716e-10 3 5.163832784522221e-01 5.163832784981550e-01 4.59329e-11 1.85938e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.727182234367941e+00 1.727182234371542e+00 3.60090e-12 9.06590e-11 2 -4.108726131715366e+00 -4.108726131735983e+00 2.06173e-11 2.54239e-10 3 -1.991147194129538e+00 -1.991147194155396e+00 2.58580e-11 2.31205e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.048636899914754e+00 -1.048636899905470e+00 9.28480e-12 8.68077e-10 2 1.015698771493820e+00 1.015698771454008e+00 3.98119e-11 1.05334e-10 3 -9.035144950765217e-01 -9.035144950828490e-01 6.32727e-12 1.43604e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -1.108792789096791e+00 -1.108792788848464e+00 2.48327e-10 4.13638e-10 2 -2.810335026013731e+00 -2.810335025940449e+00 7.32823e-11 4.99687e-10 3 2.084462246410301e+00 2.084462246396404e+00 1.38969e-11 4.15117e-11 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -2.607522923209366e+00 -2.607522923181279e+00 2.80864e-11 1.03288e-09 2 2.060302891472294e+00 2.060302891430926e+00 4.13674e-11 6.15861e-10 3 8.443497612724929e-01 8.443497612524871e-01 2.00059e-11 1.47542e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -2.497660483691085e+00 -2.497660483936197e+00 2.45112e-10 4.63573e-10 2 1.165432511760056e+00 1.165432511773255e+00 1.31983e-11 1.11389e-10 3 1.225382483351177e+00 1.225382483468128e+00 1.16950e-10 4.68791e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -6.049256284087620e-01 -6.049256284027464e-01 6.01552e-12 3.26771e-10 2 1.099929174022643e+00 1.099929174033659e+00 1.10159e-11 3.26388e-10 3 2.622332536909063e+00 2.622332536758022e+00 1.51041e-10 6.19118e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 1.592364935604601e+00 1.592364935598995e+00 5.60663e-12 1.03020e-10 2 -6.654993441400405e-01 -6.654993441319953e-01 8.04523e-12 5.36535e-11 3 -1.296585929589549e+00 -1.296585929609276e+00 1.97264e-11 5.75207e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.861159790698242e+00 -1.861159790630542e+00 6.76998e-11 9.70988e-11 2 2.292633959414879e+00 2.292633959545695e+00 1.30815e-10 1.55362e-10 3 -3.419831119835007e+00 -3.419831119801417e+00 3.35900e-11 1.79260e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -6.135409204327920e-01 -6.135409203965987e-01 3.61933e-11 1.97280e-10 2 -5.131336362512540e-01 -5.131336362461253e-01 5.12868e-12 3.48201e-10 3 -1.830502888640026e-01 -1.830502888864706e-01 2.24680e-11 1.66815e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 7.705333888439142e-01 7.705333887988429e-01 4.50713e-11 5.15262e-10 2 2.257905016561415e+00 2.257905016642165e+00 8.07492e-11 3.85325e-10 3 2.153727780150175e+00 2.153727780124362e+00 2.58122e-11 1.31899e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 2.935836508082129e-01 2.935836508049445e-01 3.26844e-12 2.82591e-11 2 -4.888931718563184e-01 -4.888931718575469e-01 1.22852e-12 2.73068e-10 3 -4.851919693844010e-01 -4.851919693819612e-01 2.43972e-12 2.06187e-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 = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 1.76111e-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 = Ni Pd | a0 = 3.746878207575537 | (Configuration in file "config-NiPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 7.919033720920572e-01 7.919033720958581e-01 3.80096e-12 2.21144e-11 2 8.764811944313051e-01 8.764811944268260e-01 4.47908e-12 8.19576e-11 3 8.534209456361590e-01 8.534209456346092e-01 1.54976e-12 5.33634e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.186922447446284e+00 -1.186922447427606e+00 1.86777e-11 1.13649e-10 2 -3.890752136648855e-01 -3.890752136505597e-01 1.43258e-11 1.74456e-10 3 -1.280964894645244e+00 -1.280964894646149e+00 9.05054e-13 1.47969e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -3.191604715708072e+00 -3.191604715703626e+00 4.44622e-12 1.10831e-10 2 -1.211274453903755e+00 -1.211274453890483e+00 1.32716e-11 2.66474e-10 3 2.718092833299423e+00 2.718092833287485e+00 1.19380e-11 6.14881e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.277048255114669e+00 -1.277048255106215e+00 8.45390e-12 3.57468e-10 2 -6.837134246531035e-01 -6.837134246981732e-01 4.50697e-11 3.62819e-10 3 -6.717469044261609e-02 -6.717469045522011e-02 1.26040e-11 2.33798e-09 * ----------------------------------------------------------------------------------------------------- 5 Pd 1 3.091656405131949e+00 3.091656405140683e+00 8.73390e-12 1.41762e-10 2 -1.087908170566339e+00 -1.087908170575902e+00 9.56235e-12 5.56075e-11 3 -2.756776062479880e+00 -2.756776062490122e+00 1.02420e-11 1.43814e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 5.339514134626234e-02 5.339514130493075e-02 4.13316e-11 2.35554e-10 2 -7.724373253578212e-01 -7.724373253482507e-01 9.57046e-12 3.17912e-10 3 -2.006350763138399e+00 -2.006350763171719e+00 3.33205e-11 1.09576e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -6.665552054820878e-01 -6.665552055281901e-01 4.61023e-11 6.02051e-10 2 -4.028577190454388e-01 -4.028577190520455e-01 6.60666e-12 3.51444e-10 3 1.108547567993952e+00 1.108547567995596e+00 1.64402e-12 1.50800e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.359087076729549e+00 2.359087076753066e+00 2.35176e-11 7.10373e-10 2 -1.736024670824464e+00 -1.736024670821504e+00 2.96030e-12 2.13083e-10 3 2.280398616234450e+00 2.280398616252518e+00 1.80678e-11 8.89440e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.039036826961919e+00 -2.039036827056610e+00 9.46905e-11 3.85130e-10 2 -3.970632057680771e+00 -3.970632057717828e+00 3.70570e-11 6.46831e-10 3 -1.673412262907268e+00 -1.673412262909322e+00 2.05325e-12 2.06341e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.837327642557232e+00 2.837327642654861e+00 9.76286e-11 5.29576e-10 2 1.709554931611327e+00 1.709554931609613e+00 1.71396e-12 7.91940e-10 3 -4.922365941578367e-01 -4.922365941216389e-01 3.61978e-11 4.26364e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -2.024318800015754e+00 -2.024318799987590e+00 2.81637e-11 2.44486e-10 2 3.198040722636703e+00 3.198040722610632e+00 2.60711e-11 1.95559e-11 3 7.153342632346452e-02 7.153342631513013e-02 8.33439e-12 2.06570e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -1.158585555694687e+00 -1.158585555700753e+00 6.06604e-12 2.44109e-10 2 7.661903855852430e-01 7.661903856724771e-01 8.72341e-11 2.93822e-10 3 2.209733463882291e+00 2.209733463894211e+00 1.19198e-11 5.75389e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.384110614101044e+00 -2.384110614125343e+00 2.42997e-11 1.36630e-09 2 1.815596346110588e+00 1.815596346102186e+00 8.40195e-12 1.31872e-10 3 -3.261808886033038e+00 -3.261808886064437e+00 3.13993e-11 2.99257e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -3.354888775519469e-01 -3.354888775352652e-01 1.66817e-11 1.21215e-10 2 -9.811972935466500e-01 -9.811972935600611e-01 1.34112e-11 2.17172e-10 3 2.244958993407866e-01 2.244958993418943e-01 1.10770e-12 7.91847e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 2.215162373180193e+00 2.215162373260525e+00 8.03322e-11 2.53343e-10 2 2.032083903394038e+00 2.032083903382623e+00 1.14153e-11 3.30007e-10 3 4.435299335873482e+00 4.435299335696425e+00 1.77057e-10 3.68792e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 2.389983734057667e-01 2.389983734099232e-01 4.15656e-12 4.44270e-10 2 -6.530417456935520e-01 -6.530417456632513e-01 3.03007e-11 2.35537e-10 3 -3.460027362367565e-01 -3.460027362414881e-01 4.73166e-12 2.78623e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 6.430520693637840e-01 6.430520693626494e-01 1.13465e-12 5.45311e-10 2 8.395706709276576e-01 8.395706709217670e-01 5.89062e-12 4.19564e-12 3 2.531141930330003e-01 2.531141930461092e-01 1.31089e-11 7.75226e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.375654876589724e+00 1.375654876617856e+00 2.81322e-11 1.35654e-10 2 -8.563782074272558e-01 -8.563782074562134e-01 2.89576e-11 8.37401e-10 3 -2.647467991311939e+00 -2.647467991335497e+00 2.35572e-11 3.88964e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -2.107549258500073e+00 -2.107549258457921e+00 4.21516e-11 1.48408e-10 2 -1.289048197021212e+00 -1.289048197023034e+00 1.82165e-12 1.04353e-08 * 3 2.961829252945668e-01 2.961829252751739e-01 1.93929e-11 2.83649e-10 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -2.130523918849872e+00 -2.130523918850844e+00 9.71667e-13 1.01161e-10 2 -2.696264315804787e+00 -2.696264315804309e+00 4.78728e-13 4.23893e-10 3 1.306827125814883e+00 1.306827125840808e+00 2.59246e-11 3.55333e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 4.257779192871455e-01 4.257779192943842e-01 7.23871e-12 2.81325e-10 2 -7.620533282274262e-01 -7.620533282272446e-01 1.81632e-13 7.82383e-11 3 -1.352253265566878e+00 -1.352253265578138e+00 1.12603e-11 1.81925e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 7.853047511650548e-01 7.853047511775891e-01 1.25343e-11 4.80456e-10 2 -7.333727494661189e-01 -7.333727494691606e-01 3.04179e-12 2.84162e-09 * 3 -1.808306232118920e+00 -1.808306232121049e+00 2.12830e-12 1.47099e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -3.640041273733208e-01 -3.640041273845140e-01 1.11932e-11 1.43353e-10 2 3.688386365876100e-01 3.688386366082045e-01 2.05946e-11 4.73972e-10 3 -6.128997041736497e-01 -6.128997041828282e-01 9.17855e-12 5.18127e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 2.580310733110705e+00 2.580310733217217e+00 1.06512e-10 4.00223e-10 2 2.305205149202845e+00 2.305205149220918e+00 1.80731e-11 3.32987e-10 3 2.246166061487851e+00 2.246166061418728e+00 6.91234e-11 6.00132e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -1.953313461543366e+00 -1.953313461616885e+00 7.35185e-11 4.84625e-10 2 8.620376802694103e-01 8.620376801541081e-01 1.15302e-10 1.44997e-09 3 -2.928532278951169e+00 -2.928532278968327e+00 1.71587e-11 2.28867e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 1.777010620764687e+00 1.777010620758693e+00 5.99365e-12 1.51823e-09 * 2 1.330368103245905e+00 1.330368103223686e+00 2.22196e-11 8.49034e-09 * 3 4.808610693797401e-01 4.808610693722852e-01 7.45493e-12 1.73926e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 1.626385251338562e+00 1.626385251298644e+00 3.99181e-11 1.03980e-10 2 4.549862311630453e-01 4.549862311716614e-01 8.61611e-12 2.67635e-10 3 1.249805863431094e+00 1.249805863404162e+00 2.69325e-11 2.30767e-11 ----------------------------------------------------------------------------------------------------- 28 Pd 1 -7.942679967619896e-01 -7.942679967653802e-01 3.39062e-12 5.57836e-09 * 2 1.033354413840659e+00 1.033354413845876e+00 5.21694e-12 1.24452e-10 3 5.665673913464849e-01 5.665673913067246e-01 3.97603e-11 3.97089e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 1.949651164607989e+00 1.949651164584074e+00 2.39151e-11 1.14274e-10 2 6.421820916521930e-01 6.421820916684603e-01 1.62673e-11 6.97118e-10 3 1.214787529293085e+00 1.214787529327680e+00 3.45954e-11 3.83982e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -1.649322812955334e-02 -1.649322809974535e-02 2.98080e-11 7.83795e-11 2 -2.750157953952269e-01 -2.750157954293165e-01 3.40896e-11 1.92270e-10 3 -7.374453254433532e-01 -7.374453254464997e-01 3.14648e-12 4.11354e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -1.256396776320149e+00 -1.256396776301254e+00 1.88949e-11 1.97515e-09 * 2 -2.587656598871168e-01 -2.587656599044112e-01 1.72945e-11 1.52576e-10 3 4.247983395563326e-02 4.247983393243105e-02 2.32022e-11 2.16770e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 1.355422948841248e-01 1.355422948261515e-01 5.79733e-11 4.49573e-10 2 5.245698675073965e-01 5.245698675426662e-01 3.52697e-11 5.13388e-11 3 4.133176059866011e-01 4.133176059869675e-01 3.66429e-13 2.49711e-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 = ----------------------- = 1.80729e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.80729e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.80729e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.