!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 3.098661721463711e-01 6.27254e-12 7.31479e-09 * 2 -4.185873595629717e-01 -4.185873595585841e-01 4.38760e-12 1.59974e-09 3 -5.374098231714584e-01 -5.374098231896821e-01 1.82238e-11 5.21045e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.430679215735595e+00 -1.430679215734721e+00 8.73968e-13 1.66877e-10 2 1.376079533633798e+00 1.376079533580367e+00 5.34301e-11 1.50393e-10 3 1.054420393355629e+00 1.054420393435937e+00 8.03075e-11 1.02040e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 9.291556804899461e-01 9.291556804736548e-01 1.62913e-11 1.75889e-10 2 5.680297967567378e-01 5.680297966938883e-01 6.28495e-11 9.44462e-09 * 3 -8.424571486613518e-01 -8.424571486474414e-01 1.39104e-11 8.97481e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.014689701063706e+00 1.014689701062948e+00 7.57616e-13 2.12786e-10 2 7.156375933393864e-01 7.156375933058230e-01 3.35634e-11 3.01380e-10 3 5.491131089670194e-01 5.491131089126082e-01 5.44111e-11 9.89406e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 3.857154016373554e-01 3.857154016477570e-01 1.04016e-11 2.53155e-10 2 -1.398780702145706e+00 -1.398780702130338e+00 1.53679e-11 1.02440e-10 3 7.279632406648455e-01 7.279632406833048e-01 1.84592e-11 4.46430e-09 * ----------------------------------------------------------------------------------------------------- 6 Ni 1 9.979910435195918e-01 9.979910435245608e-01 4.96903e-12 6.34212e-11 2 1.766192141826627e+00 1.766192141842460e+00 1.58324e-11 5.66356e-10 3 -1.484671907655668e+00 -1.484671907606943e+00 4.87250e-11 3.91851e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 7.169753090106546e-01 7.169753090368535e-01 2.61988e-11 4.76076e-11 2 -5.174881698309952e+00 -5.174881698312439e+00 2.48690e-12 2.51464e-10 3 -4.223500902082715e+00 -4.223500901990911e+00 9.18039e-11 6.54566e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -3.198673525339420e+00 -3.198673525324012e+00 1.54081e-11 2.23284e-10 2 -1.550659471320007e+00 -1.550659471148295e+00 1.71712e-10 2.69531e-10 3 -3.147423467028702e-01 -3.147423468145243e-01 1.11654e-10 2.83293e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 6.027841078772599e-02 6.027841082092479e-02 3.31988e-11 1.52442e-10 2 -1.260421448425340e+00 -1.260421448367826e+00 5.75144e-11 2.45072e-10 3 -9.609377217415294e-01 -9.609377217298296e-01 1.16998e-11 8.63385e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.658049709021940e+00 -1.658049708995374e+00 2.65656e-11 2.65781e-10 2 1.311611775456432e+00 1.311611775459749e+00 3.31735e-12 6.08932e-10 3 -2.231400814627049e+00 -2.231400814772420e+00 1.45371e-10 2.50542e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.210789785998564e+00 -1.210789785944287e+00 5.42770e-11 7.29843e-10 2 -1.881518307854475e+00 -1.881518307693678e+00 1.60797e-10 6.45345e-10 3 2.038463913220101e+00 2.038463913286284e+00 6.61831e-11 1.18152e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 2.492317496437299e-01 2.492317496310098e-01 1.27201e-11 3.16068e-10 2 1.485360491649274e+00 1.485360491640862e+00 8.41149e-12 1.80633e-10 3 4.197807370885200e-01 4.197807370419890e-01 4.65311e-11 2.15138e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.578198408760966e+00 -2.578198408734950e+00 2.60161e-11 3.21323e-10 2 -3.499508934048835e+00 -3.499508934100004e+00 5.11693e-11 2.66569e-10 3 -5.026655205357359e+00 -5.026655205333141e+00 2.42180e-11 4.11297e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.345365310079879e+00 1.345365309945943e+00 1.33936e-10 2.66013e-10 2 2.236806903404758e+00 2.236806903397650e+00 7.10854e-12 4.48568e-10 3 -7.822685646290608e-01 -7.822685646304945e-01 1.43374e-12 2.72031e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.262398565373250e+00 4.262398565377047e+00 3.79696e-12 2.50335e-09 * 2 -2.342022929815449e+00 -2.342022929850903e+00 3.54539e-11 3.33373e-10 3 1.697205185812570e+00 1.697205185726838e+00 8.57321e-11 4.92251e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.636049861672688e+00 1.636049861682997e+00 1.03095e-11 2.26077e-09 * 2 2.939065593556866e+00 2.939065593530337e+00 2.65286e-11 5.09974e-10 3 2.047334955401704e+00 2.047334955395393e+00 6.31140e-12 8.98609e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.557472844863828e+00 -1.557472844925772e+00 6.19436e-11 1.55915e-10 2 -1.974820146582943e+00 -1.974820146552806e+00 3.01374e-11 1.49627e-10 3 -2.483435729319555e+00 -2.483435729318526e+00 1.02984e-12 4.62625e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 9.079721709844980e-01 9.079721709245779e-01 5.99201e-11 7.06808e-11 2 2.841456196966379e+00 2.841456196968520e+00 2.14140e-12 2.96827e-10 3 -1.113830340723341e+00 -1.113830340790179e+00 6.68385e-11 1.06492e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 7.873159818103631e-01 7.873159818101017e-01 2.61458e-13 1.21753e-09 2 -1.769402739153211e+00 -1.769402739182365e+00 2.91549e-11 6.38041e-10 3 1.385458502108050e+00 1.385458502112012e+00 3.96172e-12 3.41915e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.477141040335073e-01 -1.477141041618417e-01 1.28334e-10 1.51649e-11 2 2.662116946090900e+00 2.662116946036931e+00 5.39697e-11 2.50633e-10 3 1.802216584003822e+00 1.802216583988384e+00 1.54381e-11 1.12894e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.873875073821733e+00 -2.873875073848425e+00 2.66920e-11 5.39846e-10 2 -1.637418350950209e-01 -1.637418350827989e-01 1.22220e-11 2.22876e-11 3 8.133249356427593e-01 8.133249356309350e-01 1.18243e-11 1.42121e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.556078404691773e+00 1.556078404687617e+00 4.15623e-12 3.71098e-09 * 2 4.964806572520164e+00 4.964806572469876e+00 5.02878e-11 2.67702e-09 * 3 3.709361182246032e+00 3.709361182281429e+00 3.53975e-11 2.66657e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.821544520533444e-01 1.821544520188042e-01 3.45402e-11 1.35031e-10 2 1.179777128885409e-01 1.179777128425498e-01 4.59911e-11 4.28497e-11 3 6.181467295986367e-01 6.181467296267456e-01 2.81088e-11 2.97783e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 7.556683923257053e-01 7.556683923354102e-01 9.70490e-12 1.33950e-09 2 9.586312180403694e-01 9.586312179783807e-01 6.19887e-11 1.98783e-10 3 -5.467545191882289e-01 -5.467545192353359e-01 4.71070e-11 1.70380e-08 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.813196071847872e-01 -1.813196072327166e-01 4.79294e-11 1.03248e-10 2 -1.765389375167548e+00 -1.765389375040608e+00 1.26940e-10 3.65530e-10 3 8.754090420027816e-01 8.754090420234312e-01 2.06496e-11 4.57870e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -8.702943158533365e-01 -8.702943157579569e-01 9.53796e-11 3.90311e-10 2 1.375340750504491e+00 1.375340750522607e+00 1.81166e-11 1.80593e-10 3 -2.262332186582011e+00 -2.262332186682821e+00 1.00810e-10 1.29726e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.266770548918808e+00 2.266770548889434e+00 2.93747e-11 5.75702e-10 2 -5.906958831439110e+00 -5.906958831396415e+00 4.26947e-11 1.17951e-09 3 8.774368171176307e-01 8.774368171167004e-01 9.30256e-13 1.46969e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.690511137492881e+00 -3.690511137488258e+00 4.62341e-12 8.74376e-11 2 3.375824382943495e+00 3.375824382960856e+00 1.73603e-11 1.51758e-10 3 3.731860729533226e-01 3.731860729939711e-01 4.06485e-11 4.03664e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.211238646780470e+00 -1.211238646780001e+00 4.68958e-13 1.30609e-10 2 -1.145681929746742e+00 -1.145681929748154e+00 1.41287e-12 7.36979e-11 3 1.059926340515093e+00 1.059926340399994e+00 1.15099e-10 3.71401e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.466366317273386e-01 1.466366317116425e-01 1.56961e-11 3.78592e-10 2 1.297233198619693e+00 1.297233198713894e+00 9.42011e-11 4.58547e-10 3 1.544295485469341e+00 1.544295485505778e+00 3.64369e-11 6.07354e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 9.742218933694839e-01 9.742218932951996e-01 7.42844e-11 3.18441e-10 2 -1.222739205927279e+00 -1.222739205935685e+00 8.40572e-12 3.05316e-10 3 2.638505766777093e-01 2.638505765940521e-01 8.36571e-11 4.82393e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.124280693587090e+00 1.124280693598721e+00 1.16305e-11 6.39036e-10 2 1.482944106396682e+00 1.482944106458670e+00 6.19889e-11 1.74774e-09 3 9.535034075966285e-01 9.535034075588437e-01 3.77849e-11 4.47090e-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 4.106522708178941e-01 3.18262e-12 3.16851e-10 2 1.362316561257200e+00 1.362316561274161e+00 1.69609e-11 7.62101e-12 3 7.745302403283791e-01 7.745302403237749e-01 4.60421e-12 2.39662e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -3.376691765493406e+00 -3.376691765488034e+00 5.37215e-12 1.98284e-10 2 2.899367659011010e+00 2.899367659012797e+00 1.78657e-12 1.56453e-10 3 -1.249983520708625e+00 -1.249983520761206e+00 5.25817e-11 1.05201e-10 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -2.956805170130620e-01 -2.956805169581717e-01 5.48903e-11 2.52950e-10 2 -1.597961970295377e+00 -1.597961970284162e+00 1.12148e-11 2.53528e-11 3 2.663138715876541e+00 2.663138715920538e+00 4.39977e-11 2.79560e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -1.460660575957023e+00 -1.460660575924051e+00 3.29721e-11 2.31417e-10 2 3.676325194821893e+00 3.676325194819844e+00 2.04947e-12 2.39488e-11 3 -5.634171158445249e+00 -5.634171158463992e+00 1.87423e-11 5.27578e-12 ----------------------------------------------------------------------------------------------------- 5 Pd 1 3.223751490877832e+00 3.223751490859601e+00 1.82308e-11 6.30926e-11 2 -2.702663081756210e+00 -2.702663081784351e+00 2.81406e-11 5.59509e-10 3 -2.884514012933622e-01 -2.884514012763624e-01 1.69998e-11 9.64577e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 1.128254292096193e+00 1.128254292093300e+00 2.89280e-12 1.46196e-10 2 -4.047039308018317e-01 -4.047039307959155e-01 5.91621e-12 1.24790e-10 3 -1.013953924041838e+00 -1.013953924042256e+00 4.18554e-13 1.78795e-09 * ----------------------------------------------------------------------------------------------------- 7 Pd 1 8.091788507036092e-01 8.091788507145515e-01 1.09424e-11 6.91646e-11 2 8.054018605897800e-02 8.054018608457454e-02 2.55965e-11 9.58038e-09 * 3 -6.969429617007117e-01 -6.969429617008811e-01 1.69420e-13 8.79162e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -5.832334110784244e-01 -5.832334110721473e-01 6.27709e-12 1.37077e-09 2 -3.303720978893857e+00 -3.303720978924844e+00 3.09868e-11 2.25117e-10 3 5.834704416263762e+00 5.834704416292490e+00 2.87272e-11 1.73476e-10 ----------------------------------------------------------------------------------------------------- 9 Pd 1 -7.568214895263197e-01 -7.568214895312250e-01 4.90530e-12 2.78806e-10 2 -2.996129167451001e-01 -2.996129167723377e-01 2.72376e-11 6.50744e-10 3 -9.730261063458734e-01 -9.730261063621041e-01 1.62307e-11 8.59245e-11 ----------------------------------------------------------------------------------------------------- 10 Pd 1 6.577823240957678e-01 6.577823241023799e-01 6.61216e-12 4.38729e-10 2 -6.120633656020741e-01 -6.120633656164512e-01 1.43772e-11 1.06354e-10 3 2.450940336356146e-02 2.450940332841617e-02 3.51453e-11 2.27366e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 2.348956609807964e+00 2.348956609830781e+00 2.28173e-11 2.08579e-09 * 2 1.092123326128076e+00 1.092123326172319e+00 4.42424e-11 2.52721e-10 3 1.073043919234346e+00 1.073043919271868e+00 3.75213e-11 1.23769e-09 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -9.427825525873679e-03 -9.427825509270224e-03 1.66035e-11 2.14818e-10 2 -4.027777086856579e-01 -4.027777087803115e-01 9.46537e-11 1.89444e-10 3 5.040420762893323e-01 5.040420763335554e-01 4.42231e-11 1.69472e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -5.813234890694903e-01 -5.813234890571206e-01 1.23697e-11 2.84431e-11 2 4.143673885748150e+00 4.143673885741235e+00 6.91536e-12 1.48025e-10 3 -2.927678388300645e+00 -2.927678388282282e+00 1.83631e-11 6.64859e-11 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -4.956753093220136e-01 -4.956753093161840e-01 5.82961e-12 1.99895e-11 2 -9.624222552413064e-01 -9.624222552517994e-01 1.04929e-11 9.92517e-12 3 7.878969961938158e-01 7.878969961819534e-01 1.18624e-11 7.53904e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 3.220786492422006e-01 3.220786492276873e-01 1.45133e-11 1.67637e-10 2 1.589846943655724e+00 1.589846943574259e+00 8.14644e-11 5.41818e-10 3 -1.074873997475438e+00 -1.074873997497673e+00 2.22353e-11 3.12762e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 1.039126330695998e+00 1.039126330868958e+00 1.72960e-10 3.28571e-10 2 -9.777657209088968e-01 -9.777657209006031e-01 8.29370e-12 2.57125e-10 3 -8.600712397746588e-01 -8.600712397037296e-01 7.09293e-11 4.66859e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 3.936048629694208e-01 3.936048630164766e-01 4.70557e-11 5.23746e-10 2 -4.943888430594630e+00 -4.943888430701112e+00 1.06482e-10 4.20597e-10 3 2.309414423816738e+00 2.309414423822619e+00 5.88107e-12 1.49516e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 4.595950911460308e+00 4.595950911484507e+00 2.41984e-11 5.99485e-10 2 -2.137804983137308e+00 -2.137804983159112e+00 2.18043e-11 2.05072e-10 3 -1.329149517412414e+00 -1.329149517384806e+00 2.76081e-11 3.23013e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 1.706833531403984e-01 1.706833531604253e-01 2.00269e-11 4.99548e-09 * 2 6.132734197962906e-01 6.132734197835729e-01 1.27177e-11 3.91468e-11 3 -5.273211404624883e-01 -5.273211404578818e-01 4.60654e-12 5.52024e-10 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -8.845453523122382e-01 -8.845453523541907e-01 4.19526e-11 1.04201e-09 2 3.481698650483105e-01 3.481698650563445e-01 8.03391e-12 3.84412e-10 3 1.437026074928417e+00 1.437026074969713e+00 4.12959e-11 3.65648e-11 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -6.973849847794297e-01 -6.973849847868218e-01 7.39209e-12 1.05529e-10 2 1.234433286388216e+00 1.234433286397252e+00 9.03633e-12 7.88716e-10 3 5.163832784522221e-01 5.163832784981545e-01 4.59324e-11 1.85937e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.727182234367941e+00 1.727182234371541e+00 3.59934e-12 9.06595e-11 2 -4.108726131715366e+00 -4.108726131735979e+00 2.06137e-11 2.54242e-10 3 -1.991147194129538e+00 -1.991147194155394e+00 2.58562e-11 2.31206e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.048636899914754e+00 -1.048636899905468e+00 9.28591e-12 8.68078e-10 2 1.015698771493820e+00 1.015698771454007e+00 3.98128e-11 1.05333e-10 3 -9.035144950765217e-01 -9.035144950828482e-01 6.32649e-12 1.43604e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -1.108792789096791e+00 -1.108792788848463e+00 2.48328e-10 4.13638e-10 2 -2.810335026013731e+00 -2.810335025940446e+00 7.32849e-11 4.99685e-10 3 2.084462246410301e+00 2.084462246396403e+00 1.38987e-11 4.15130e-11 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -2.607522923209366e+00 -2.607522923181278e+00 2.80882e-11 1.03288e-09 2 2.060302891472294e+00 2.060302891430925e+00 4.13687e-11 6.15861e-10 3 8.443497612724929e-01 8.443497612524861e-01 2.00069e-11 1.47542e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -2.497660483691085e+00 -2.497660483936195e+00 2.45110e-10 4.63574e-10 2 1.165432511760056e+00 1.165432511773254e+00 1.31977e-11 1.11389e-10 3 1.225382483351177e+00 1.225382483468127e+00 1.16949e-10 4.68791e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -6.049256284087620e-01 -6.049256284027460e-01 6.01597e-12 3.26772e-10 2 1.099929174022643e+00 1.099929174033658e+00 1.10150e-11 3.26388e-10 3 2.622332536909063e+00 2.622332536758019e+00 1.51044e-10 6.19116e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 1.592364935604601e+00 1.592364935598994e+00 5.60796e-12 1.03020e-10 2 -6.654993441400405e-01 -6.654993441319950e-01 8.04556e-12 5.36532e-11 3 -1.296585929589549e+00 -1.296585929609273e+00 1.97233e-11 5.75184e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.861159790698242e+00 -1.861159790630541e+00 6.77012e-11 9.70992e-11 2 2.292633959414879e+00 2.292633959545693e+00 1.30813e-10 1.55365e-10 3 -3.419831119835007e+00 -3.419831119801414e+00 3.35931e-11 1.79258e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -6.135409204327920e-01 -6.135409203965980e-01 3.61939e-11 1.97280e-10 2 -5.131336362512540e-01 -5.131336362461248e-01 5.12912e-12 3.48201e-10 3 -1.830502888640026e-01 -1.830502888864705e-01 2.24679e-11 1.66815e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 7.705333888439142e-01 7.705333887988424e-01 4.50718e-11 5.15263e-10 2 2.257905016561415e+00 2.257905016642163e+00 8.07479e-11 3.85325e-10 3 2.153727780150175e+00 2.153727780124362e+00 2.58131e-11 1.31899e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 2.935836508082129e-01 2.935836508049442e-01 3.26872e-12 2.82593e-11 2 -4.888931718563184e-01 -4.888931718575467e-01 1.22830e-12 2.73068e-10 3 -4.851919693844010e-01 -4.851919693819608e-01 2.44016e-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 7.919033720958576e-01 3.80040e-12 2.21140e-11 2 8.764811944313051e-01 8.764811944268255e-01 4.47964e-12 8.19577e-11 3 8.534209456361590e-01 8.534209456346086e-01 1.55043e-12 5.33634e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.186922447446284e+00 -1.186922447427605e+00 1.86786e-11 1.13649e-10 2 -3.890752136648855e-01 -3.890752136505593e-01 1.43262e-11 1.74456e-10 3 -1.280964894645244e+00 -1.280964894646148e+00 9.04166e-13 1.47969e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -3.191604715708072e+00 -3.191604715703623e+00 4.44889e-12 1.10832e-10 2 -1.211274453903755e+00 -1.211274453890482e+00 1.32729e-11 2.66476e-10 3 2.718092833299423e+00 2.718092833287483e+00 1.19398e-11 6.14881e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.277048255114669e+00 -1.277048255106214e+00 8.45479e-12 3.57468e-10 2 -6.837134246531035e-01 -6.837134246981726e-01 4.50692e-11 3.62820e-10 3 -6.717469044261609e-02 -6.717469045522013e-02 1.26040e-11 2.33798e-09 * ----------------------------------------------------------------------------------------------------- 5 Pd 1 3.091656405131949e+00 3.091656405140679e+00 8.72946e-12 1.41761e-10 2 -1.087908170566339e+00 -1.087908170575901e+00 9.56191e-12 5.56077e-11 3 -2.756776062479880e+00 -2.756776062490121e+00 1.02403e-11 1.43814e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 5.339514134626234e-02 5.339514130493071e-02 4.13316e-11 2.35554e-10 2 -7.724373253578212e-01 -7.724373253482499e-01 9.57123e-12 3.17912e-10 3 -2.006350763138399e+00 -2.006350763171717e+00 3.33187e-11 1.09579e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -6.665552054820878e-01 -6.665552055281896e-01 4.61018e-11 6.02051e-10 2 -4.028577190454388e-01 -4.028577190520453e-01 6.60644e-12 3.51444e-10 3 1.108547567993952e+00 1.108547567995595e+00 1.64335e-12 1.50800e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.359087076729549e+00 2.359087076753065e+00 2.35159e-11 7.10373e-10 2 -1.736024670824464e+00 -1.736024670821502e+00 2.96163e-12 2.13082e-10 3 2.280398616234450e+00 2.280398616252516e+00 1.80664e-11 8.89440e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.039036826961919e+00 -2.039036827056612e+00 9.46927e-11 3.85134e-10 2 -3.970632057680771e+00 -3.970632057717825e+00 3.70539e-11 6.46833e-10 3 -1.673412262907268e+00 -1.673412262909320e+00 2.05169e-12 2.06341e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.837327642557232e+00 2.837327642654859e+00 9.76268e-11 5.29577e-10 2 1.709554931611327e+00 1.709554931609612e+00 1.71507e-12 7.91940e-10 3 -4.922365941578367e-01 -4.922365941216482e-01 3.61885e-11 4.26266e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -2.024318800015754e+00 -2.024318799987588e+00 2.81655e-11 2.44488e-10 2 3.198040722636703e+00 3.198040722610629e+00 2.60738e-11 1.95528e-11 3 7.153342632346452e-02 7.153342631513009e-02 8.33443e-12 2.06570e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -1.158585555694687e+00 -1.158585555700752e+00 6.06493e-12 2.44108e-10 2 7.661903855852430e-01 7.661903856724765e-01 8.72336e-11 2.93823e-10 3 2.209733463882291e+00 2.209733463894209e+00 1.19180e-11 5.75402e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.384110614101044e+00 -2.384110614125341e+00 2.42975e-11 1.36630e-09 2 1.815596346110588e+00 1.815596346102184e+00 8.40372e-12 1.31872e-10 3 -3.261808886033038e+00 -3.261808886064433e+00 3.13953e-11 2.99258e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -3.354888775519469e-01 -3.354888775352649e-01 1.66820e-11 1.21215e-10 2 -9.811972935466500e-01 -9.811972935600604e-01 1.34104e-11 2.17172e-10 3 2.244958993407866e-01 2.244958993418942e-01 1.10753e-12 7.91848e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 2.215162373180193e+00 2.215162373260524e+00 8.03309e-11 2.53342e-10 2 2.032083903394038e+00 2.032083903382621e+00 1.14166e-11 3.30007e-10 3 4.435299335873482e+00 4.435299335696415e+00 1.77067e-10 3.68798e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 2.389983734057667e-01 2.389983734099230e-01 4.15634e-12 4.44270e-10 2 -6.530417456935520e-01 -6.530417456632507e-01 3.03013e-11 2.35537e-10 3 -3.460027362367565e-01 -3.460027362414878e-01 4.73127e-12 2.78623e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 6.430520693637840e-01 6.430520693626496e-01 1.13443e-12 5.45311e-10 2 8.395706709276576e-01 8.395706709217664e-01 5.89118e-12 4.19609e-12 3 2.531141930330003e-01 2.531141930461089e-01 1.31086e-11 7.75226e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.375654876589724e+00 1.375654876617855e+00 2.81311e-11 1.35652e-10 2 -8.563782074272558e-01 -8.563782074562127e-01 2.89569e-11 8.37400e-10 3 -2.647467991311939e+00 -2.647467991335495e+00 2.35554e-11 3.88964e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -2.107549258500073e+00 -2.107549258457920e+00 4.21529e-11 1.48408e-10 2 -1.289048197021212e+00 -1.289048197023034e+00 1.82210e-12 1.04353e-08 * 3 2.961829252945668e-01 2.961829252751736e-01 1.93932e-11 2.83649e-10 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -2.130523918849872e+00 -2.130523918850842e+00 9.69891e-13 1.01162e-10 2 -2.696264315804787e+00 -2.696264315804307e+00 4.80505e-13 4.23891e-10 3 1.306827125814883e+00 1.306827125840807e+00 2.59235e-11 3.55333e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 4.257779192871455e-01 4.257779192943839e-01 7.23832e-12 2.81325e-10 2 -7.620533282274262e-01 -7.620533282272439e-01 1.82299e-13 7.82386e-11 3 -1.352253265566878e+00 -1.352253265578137e+00 1.12592e-11 1.81925e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 7.853047511650548e-01 7.853047511775885e-01 1.25336e-11 4.80456e-10 2 -7.333727494661189e-01 -7.333727494691610e-01 3.04212e-12 2.84162e-09 * 3 -1.808306232118920e+00 -1.808306232121047e+00 2.12674e-12 1.47098e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -3.640041273733208e-01 -3.640041273845137e-01 1.11929e-11 1.43353e-10 2 3.688386365876100e-01 3.688386366082042e-01 2.05942e-11 4.73972e-10 3 -6.128997041736497e-01 -6.128997041828278e-01 9.17810e-12 5.18127e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 2.580310733110705e+00 2.580310733217215e+00 1.06510e-10 4.00223e-10 2 2.305205149202845e+00 2.305205149220916e+00 1.80713e-11 3.32985e-10 3 2.246166061487851e+00 2.246166061418726e+00 6.91256e-11 6.00134e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -1.953313461543366e+00 -1.953313461616883e+00 7.35172e-11 4.84625e-10 2 8.620376802694103e-01 8.620376801541073e-01 1.15303e-10 1.44997e-09 3 -2.928532278951169e+00 -2.928532278968325e+00 1.71565e-11 2.28865e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 1.777010620764687e+00 1.777010620758691e+00 5.99520e-12 1.51823e-09 * 2 1.330368103245905e+00 1.330368103223686e+00 2.22191e-11 8.49034e-09 * 3 4.808610693797401e-01 4.808610693722847e-01 7.45537e-12 1.73925e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 1.626385251338562e+00 1.626385251298643e+00 3.99196e-11 1.03980e-10 2 4.549862311630453e-01 4.549862311716609e-01 8.61566e-12 2.67635e-10 3 1.249805863431094e+00 1.249805863404161e+00 2.69333e-11 2.30767e-11 ----------------------------------------------------------------------------------------------------- 28 Pd 1 -7.942679967619896e-01 -7.942679967653806e-01 3.39107e-12 5.57836e-09 * 2 1.033354413840659e+00 1.033354413845875e+00 5.21605e-12 1.24451e-10 3 5.665673913464849e-01 5.665673913067243e-01 3.97606e-11 3.97087e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 1.949651164607989e+00 1.949651164584072e+00 2.39162e-11 1.14274e-10 2 6.421820916521930e-01 6.421820916684597e-01 1.62668e-11 6.97119e-10 3 1.214787529293085e+00 1.214787529327679e+00 3.45945e-11 3.83982e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -1.649322812955334e-02 -1.649322809974534e-02 2.98080e-11 7.83795e-11 2 -2.750157953952269e-01 -2.750157954293163e-01 3.40894e-11 1.92270e-10 3 -7.374453254433532e-01 -7.374453254464988e-01 3.14559e-12 4.11358e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -1.256396776320149e+00 -1.256396776301254e+00 1.88944e-11 1.97515e-09 * 2 -2.587656598871168e-01 -2.587656599044111e-01 1.72944e-11 1.52576e-10 3 4.247983395563326e-02 4.247983393243102e-02 2.32022e-11 2.16770e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 1.355422948841248e-01 1.355422948261513e-01 5.79734e-11 4.49573e-10 2 5.245698675073965e-01 5.245698675426657e-01 3.52691e-11 5.13388e-11 3 4.133176059866011e-01 4.133176059869672e-01 3.66096e-13 2.49710e-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.