!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_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 = 3.5239992141723633 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 3.019647215472681e-01 3.019647212138731e-01 3.33395e-10 2.93160e-09 2 -1.714798082911393e-01 -1.714798076329923e-01 6.58147e-10 3.37202e-09 3 -6.832507052217316e-01 -6.832507050735090e-01 1.48223e-10 8.60906e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -7.910665148605344e-01 -7.910665151009757e-01 2.40441e-10 8.71112e-10 2 1.499184142490763e+00 1.499184142475046e+00 1.57172e-11 2.28671e-09 3 9.626946963778821e-01 9.626946963977959e-01 1.99138e-11 7.09869e-07 * ----------------------------------------------------------------------------------------------------- 3 Ni 1 6.713374194916787e-01 6.713374191069054e-01 3.84773e-10 1.19154e-09 2 1.012390112584659e+00 1.012390111250835e+00 1.33382e-09 1.85133e-09 3 1.359085556040044e+00 1.359085556183475e+00 1.43430e-10 2.96959e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.212229328393263e+00 1.212229328768241e+00 3.74978e-10 3.60981e-09 2 9.116635629370500e-01 9.116635629568223e-01 1.97723e-11 9.27519e-10 3 1.526657487986343e+00 1.526657487909929e+00 7.64140e-11 1.51871e-08 * ----------------------------------------------------------------------------------------------------- 5 Ni 1 7.539883253621685e-01 7.539883252322984e-01 1.29870e-10 2.33062e-09 2 -9.801914454458210e-02 -9.801914468830009e-02 1.43718e-10 2.39113e-09 3 3.168379458232938e-01 3.168379462142328e-01 3.90939e-10 2.43439e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.006192801174890e+00 -1.006192801505832e+00 3.30942e-10 3.84889e-10 2 7.831222650564668e-01 7.831222652435881e-01 1.87121e-10 2.97952e-09 3 9.706000145843718e-01 9.706000142887455e-01 2.95626e-10 1.67917e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.093117314585371e+00 1.093117314443267e+00 1.42104e-10 1.30157e-10 2 -3.420810272357668e+00 -3.420810272563101e+00 2.05433e-10 2.76643e-09 3 -4.189508056050347e+00 -4.189508056119467e+00 6.91207e-11 1.07666e-08 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.768829924793000e+00 -2.768829924275990e+00 5.17010e-10 6.13186e-10 2 -1.246090843594494e+00 -1.246090843769396e+00 1.74902e-10 4.93431e-09 3 -8.142609875163621e-01 -8.142609874808866e-01 3.54755e-11 8.50245e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.054717765511135e-02 -1.054717744615614e-02 2.08955e-10 1.17383e-09 2 -3.410154977371946e+00 -3.410154976072648e+00 1.29930e-09 4.96133e-09 3 -3.050792007087251e+00 -3.050792008234980e+00 1.14773e-09 4.68504e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.415801442696633e+00 -1.415801442024833e+00 6.71800e-10 9.20957e-09 2 1.760328079427462e+00 1.760328079499650e+00 7.21883e-11 1.50266e-09 3 -2.264627786983955e+00 -2.264627786985431e+00 1.47571e-12 3.48721e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -6.878949369049325e-01 -6.878949366952976e-01 2.09635e-10 7.30593e-10 2 -2.712995221107491e+00 -2.712995220902758e+00 2.04734e-10 5.66380e-10 3 2.666315904187873e+00 2.666315904409161e+00 2.21287e-10 7.16860e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 4.058591014201723e-01 4.058591009642187e-01 4.55954e-10 1.48472e-09 2 2.502213058946666e+00 2.502213060833404e+00 1.88674e-09 4.41733e-09 3 3.461479290071325e+00 3.461479288746865e+00 1.32446e-09 3.71858e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.584486928125267e+00 -1.584486927895660e+00 2.29607e-10 5.84318e-09 2 -3.250749766626099e+00 -3.250749766694539e+00 6.84395e-11 3.41788e-09 3 -4.329393807043733e+00 -4.329393806961348e+00 8.23848e-11 5.06902e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.977833959736197e-01 1.977833959452529e-01 2.83668e-11 1.61102e-09 2 1.054504150848832e+00 1.054504150372303e+00 4.76529e-10 3.14840e-09 3 -3.258377031161917e-01 -3.258377027485096e-01 3.67682e-10 3.22880e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.904913247980114e+00 3.904913246921506e+00 1.05861e-09 1.03817e-09 2 -8.329545161127890e-01 -8.329545162613314e-01 1.48542e-10 2.89724e-10 3 3.152612545207417e+00 3.152612545237551e+00 3.01337e-11 2.22288e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.549235156287974e+00 1.549235156547392e+00 2.59418e-10 2.72205e-09 2 2.851488487862197e+00 2.851488487255999e+00 6.06197e-10 9.33680e-10 3 2.316862502152353e+00 2.316862501815249e+00 3.37104e-10 1.30958e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -8.865754539414887e-01 -8.865754538641087e-01 7.73800e-11 1.86603e-09 2 3.535219336229435e-01 3.535219340819254e-01 4.58982e-10 2.36453e-09 3 -1.593473911581551e+00 -1.593473911473308e+00 1.08243e-10 8.34022e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.026294722282429e-01 4.026294726955329e-01 4.67290e-10 1.56424e-09 2 2.480421964132406e+00 2.480421964032501e+00 9.99045e-11 4.31992e-10 3 -2.781819518125495e+00 -2.781819516823227e+00 1.30227e-09 2.34203e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 9.694933752351858e-01 9.694933751599359e-01 7.52498e-11 4.68711e-10 2 -1.640823549086114e+00 -1.640823549243892e+00 1.57778e-10 4.73449e-09 3 1.430563539950908e+00 1.430563540144899e+00 1.93992e-10 4.25494e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 4.279707736614697e-01 4.279707734965292e-01 1.64941e-10 5.45287e-09 2 9.933154051334895e-01 9.933154060115079e-01 8.78018e-10 1.04994e-09 3 -3.620039552785337e-01 -3.620039552864995e-01 7.96574e-12 2.92887e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.549862583144632e+00 -2.549862583399346e+00 2.54714e-10 1.32212e-09 2 -2.123101985087638e-01 -2.123101985934306e-01 8.46669e-11 6.33611e-10 3 1.166850378882403e+00 1.166850379233102e+00 3.50699e-10 1.52132e-08 * ----------------------------------------------------------------------------------------------------- 22 Ni 1 9.476793725052887e-01 9.476793724416813e-01 6.36073e-11 1.02393e-09 2 3.965491079588275e+00 3.965491080009917e+00 4.21642e-10 4.78450e-09 3 3.110560635339884e+00 3.110560635768943e+00 4.29059e-10 3.56979e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -7.125061356702420e-01 -7.125061357322775e-01 6.20355e-11 3.81182e-07 * 2 6.359981904963756e-01 6.359981904579211e-01 3.84546e-11 1.45005e-09 3 -5.084313866165474e-01 -5.084313864659992e-01 1.50548e-10 2.18827e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.148143098659378e+00 1.148143098762794e+00 1.03416e-10 8.37658e-09 2 1.469291712501426e+00 1.469291713174507e+00 6.73081e-10 7.84612e-09 3 -2.801879801130665e-02 -2.801879814671700e-02 1.35410e-10 3.03587e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.598436604344088e-01 -1.598436602943930e-01 1.40016e-10 1.81577e-09 2 -2.275182585484871e+00 -2.275182584233618e+00 1.25125e-09 2.74789e-09 3 -1.999843274201704e+00 -1.999843274133432e+00 6.82721e-11 4.92598e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -6.754483610962452e-01 -6.754483608714910e-01 2.24754e-10 2.59082e-09 2 6.381749121197640e-01 6.381749119756714e-01 1.44093e-10 9.19051e-10 3 -1.216617199663955e+00 -1.216617199916257e+00 2.52302e-10 4.14672e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.530487591758687e+00 2.530487591598469e+00 1.60219e-10 2.25804e-09 2 -4.621891108955684e+00 -4.621891109207754e+00 2.52069e-10 3.50080e-09 3 5.456279817649528e-01 5.456279824017402e-01 6.36787e-10 1.34346e-08 * ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.433788716264385e+00 -2.433788716329858e+00 6.54734e-11 1.47188e-09 2 3.184459981012937e+00 3.184459981799987e+00 7.87050e-10 1.01696e-09 3 4.115045564007134e-01 4.115045547604315e-01 1.64028e-09 4.45176e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.850656405552741e+00 -1.850656405484767e+00 6.79745e-11 1.20916e-09 2 -1.114036000416786e+00 -1.114036000348287e+00 6.84999e-11 6.92494e-10 3 5.444604079396022e-01 5.444604077220019e-01 2.17600e-10 1.79251e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -8.867586162522683e-01 -8.867586159569401e-01 2.95328e-10 7.92855e-10 2 5.503203942356992e-01 5.503203948289911e-01 5.93292e-10 2.87821e-09 3 -1.421257083078024e+00 -1.421257083912182e+00 8.34157e-10 1.01687e-08 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.011390295790064e+00 1.011390295914246e+00 1.24182e-10 2.85847e-09 2 -2.410052668972459e+00 -2.410052666614420e+00 2.35804e-09 1.30877e-09 3 1.530897822667468e+00 1.530897821510099e+00 1.15737e-09 9.62315e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 8.920376676868367e-01 8.920376670365338e-01 6.50303e-10 9.59156e-10 2 7.716612284334754e-01 7.716612287348231e-01 3.01348e-10 2.98755e-09 3 9.552491419985006e-02 9.552491382545295e-02 3.74397e-10 1.72475e-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 = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 1.98115e-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 = Pd | a0 = 3.890000343322754 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 9.795709043610249e-01 9.795709039930552e-01 3.67970e-10 1.32494e-09 2 1.184656073095762e+00 1.184656072816547e+00 2.79214e-10 1.47830e-09 3 1.016103970585025e+00 1.016103970601189e+00 1.61642e-11 1.21395e-09 ----------------------------------------------------------------------------------------------------- 2 Pd 1 5.371260555307425e+00 5.371260555330966e+00 2.35412e-11 1.57008e-08 * 2 -4.497184515047695e+00 -4.497184515846061e+00 7.98366e-10 2.64896e-09 3 8.656660101710992e-01 8.656660107471291e-01 5.76030e-10 2.51115e-09 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -3.521101682351405e-01 -3.521101688494284e-01 6.14288e-10 1.81068e-09 2 1.182026692041376e+00 1.182026691981555e+00 5.98210e-11 1.35050e-10 3 -4.190142405032110e-01 -4.190142402681230e-01 2.35088e-10 6.34691e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 1.138569434132246e+00 1.138569434066843e+00 6.54030e-11 5.12305e-10 2 3.189855253810244e-01 3.189855253365268e-01 4.44976e-11 6.98970e-10 3 -7.801746038934636e-01 -7.801746033409929e-01 5.52471e-10 2.58032e-09 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -1.321340840045605e+00 -1.321340840085270e+00 3.96649e-11 2.12882e-09 2 2.737509561544978e-02 2.737509570977200e-02 9.43222e-11 1.44612e-09 3 1.065698045376694e-01 1.065698045901620e-01 5.24925e-11 9.97025e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 1.144956860536079e+00 1.144956860208397e+00 3.27681e-10 8.00701e-10 2 1.770688054484205e+00 1.770688054587171e+00 1.02966e-10 1.49112e-09 3 -1.930472818671640e+00 -1.930472818998269e+00 3.26629e-10 7.19905e-09 ----------------------------------------------------------------------------------------------------- 7 Pd 1 4.928665597965211e+00 4.928665597872809e+00 9.24025e-11 3.01556e-09 2 -5.907901926751196e+00 -5.907901926782272e+00 3.10765e-11 7.14147e-09 3 1.775021110363787e+00 1.775021110541223e+00 1.77436e-10 2.92738e-09 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -6.797448934644633e+00 -6.797448939464151e+00 4.81952e-09 7.42952e-09 2 4.640826530552120e+00 4.640826530197560e+00 3.54560e-10 1.53006e-09 3 6.359957940308103e-02 6.359957915744342e-02 2.45638e-10 1.91095e-09 ----------------------------------------------------------------------------------------------------- 9 Pd 1 -4.382776510131412e+00 -4.382776510108402e+00 2.30092e-11 2.25770e-09 2 4.007590710610276e+00 4.007590710816290e+00 2.06014e-10 7.97986e-09 3 1.137333904969451e+00 1.137333904957476e+00 1.19751e-11 6.87646e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -9.695977017744817e-02 -9.695977024713269e-02 6.96845e-11 2.96461e-09 2 -1.131607484866550e+00 -1.131607484725435e+00 1.41115e-10 4.78934e-10 3 9.232467996817890e-01 9.232468000613834e-01 3.79594e-10 5.90900e-10 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -1.137094220012996e+00 -1.137094221814014e+00 1.80102e-09 4.02836e-09 2 2.424027858228192e+00 2.424027859215874e+00 9.87682e-10 4.08804e-09 3 -2.787280965429289e+00 -2.787280965040785e+00 3.88504e-10 3.22573e-09 ----------------------------------------------------------------------------------------------------- 12 Pd 1 1.283503917617154e+00 1.283503917956773e+00 3.39619e-10 1.71527e-09 2 -1.072992542453142e+00 -1.072992542365921e+00 8.72211e-11 2.44465e-09 3 1.372940412095393e-01 1.372940408893323e-01 3.20207e-10 2.33115e-09 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -3.089100993157746e+00 -3.089100993546110e+00 3.88364e-10 1.54846e-09 2 -2.388712924704762e+00 -2.388712925218071e+00 5.13310e-10 5.35602e-09 3 -5.600736445459781e-02 -5.600736408047021e-02 3.74128e-10 5.26421e-09 ----------------------------------------------------------------------------------------------------- 14 Pd 1 3.294797941414750e+00 3.294797941807949e+00 3.93199e-10 3.18591e-09 2 2.165850827549566e+00 2.165850827537429e+00 1.21374e-11 2.29783e-08 * 3 -6.385624411715547e-01 -6.385624411043944e-01 6.71603e-11 8.77824e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 -5.065744251113335e-03 -5.065744094713419e-03 1.56400e-10 3.53400e-09 2 -2.391494479974688e-01 -2.391494483049172e-01 3.07448e-10 6.09464e-10 3 -3.790035724978952e+00 -3.790035724327569e+00 6.51383e-10 4.89139e-09 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -1.710198702772114e+00 -1.710198703652952e+00 8.80838e-10 3.03268e-09 2 -5.954424294123951e-01 -5.954424296280604e-01 2.15665e-10 6.20261e-10 3 1.762589944298868e+00 1.762589943738710e+00 5.60158e-10 4.06002e-09 ----------------------------------------------------------------------------------------------------- 17 Pd 1 5.491638748967071e-01 5.491638739306001e-01 9.66107e-10 1.74099e-09 2 -4.814209790150254e+00 -4.814209790269100e+00 1.18846e-10 1.30908e-09 3 -4.766665794277475e+00 -4.766665793791335e+00 4.86140e-10 5.28020e-09 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -5.448648398440957e+00 -5.448648398631025e+00 1.90068e-10 4.76805e-09 2 -6.469992532968627e+00 -6.469992532986863e+00 1.82361e-11 5.03743e-09 3 1.930859590386577e-01 1.930859591014284e-01 6.27708e-11 1.55724e-09 ----------------------------------------------------------------------------------------------------- 19 Pd 1 5.237926569229580e-01 5.237926578888015e-01 9.65844e-10 1.01049e-09 2 4.647286540819192e-01 4.647286540101647e-01 7.17545e-11 1.14048e-09 3 -7.926599305031159e-01 -7.926599298079490e-01 6.95167e-10 2.89887e-09 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -6.918871572324280e-01 -6.918871567558990e-01 4.76529e-10 4.45001e-10 2 4.462949951411643e+00 4.462949951612432e+00 2.00789e-10 9.20939e-10 3 4.211635046325183e+00 4.211635046340529e+00 1.53459e-11 1.20057e-09 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -1.291787962601964e+00 -1.291787961785603e+00 8.16361e-10 2.09243e-08 * 2 -4.128464150920183e+00 -4.128464150767764e+00 1.52419e-10 1.51925e-09 3 -4.430860482115474e+00 -4.430860482743925e+00 6.28451e-10 4.65086e-09 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.516871848691403e+00 1.516871849307261e+00 6.15857e-10 3.11015e-09 2 -2.041352090380048e+00 -2.041352090579237e+00 1.99189e-10 4.06021e-09 3 1.913437599612610e+00 1.913437599486847e+00 1.25763e-10 1.26610e-09 ----------------------------------------------------------------------------------------------------- 23 Pd 1 1.296794657892258e+00 1.296794657911714e+00 1.94555e-11 1.31292e-09 2 -2.718218298522282e-01 -2.718218298073496e-01 4.48786e-11 1.73096e-09 3 6.434457333882800e-01 6.434457334832470e-01 9.49669e-11 1.16801e-09 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -5.691038251059470e-01 -5.691038250988740e-01 7.07301e-12 3.20231e-09 2 3.332643210250634e+00 3.332643211181977e+00 9.31343e-10 5.33260e-09 3 4.793961771988633e+00 4.793961773112756e+00 1.12412e-09 7.67898e-09 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -3.817540367997272e+00 -3.817540368035254e+00 3.79825e-11 5.34030e-10 2 -2.826484491327304e+00 -2.826484490952705e+00 3.74599e-10 1.66933e-09 3 -1.453549724130138e+00 -1.453549724317976e+00 1.87838e-10 2.33003e-09 ----------------------------------------------------------------------------------------------------- 26 Pd 1 2.780585621134277e+00 2.780585621052927e+00 8.13500e-11 4.58619e-09 2 2.735356437205080e+00 2.735356437074039e+00 1.31041e-10 9.39572e-10 3 -4.402307134386248e-01 -4.402307133258043e-01 1.12820e-10 1.23450e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 1.632702889247639e+00 1.632702889067009e+00 1.80630e-10 1.62489e-08 * 2 1.614603300645098e+00 1.614603300154119e+00 4.90979e-10 1.82973e-08 * 3 1.713707121254409e+00 1.713707121005804e+00 2.48605e-10 4.43515e-09 ----------------------------------------------------------------------------------------------------- 28 Pd 1 8.915318653137844e-01 8.915318654676924e-01 1.53908e-10 1.51744e-09 2 -5.829061220788471e-01 -5.829061219421766e-01 1.36670e-10 5.13822e-10 3 -6.539788308919695e-01 -6.539788309754282e-01 8.34587e-11 2.74304e-09 ----------------------------------------------------------------------------------------------------- 29 Pd 1 4.381028360007219e+00 4.381028360454550e+00 4.47331e-10 2.89607e-09 2 5.701110259597578e+00 5.701110258593551e+00 1.00403e-09 2.53087e-09 3 1.056065822273649e+00 1.056065822519990e+00 2.46342e-10 5.43984e-09 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -6.011628321963474e-01 -6.011628323976993e-01 2.01352e-10 9.37509e-10 2 1.618420359506943e+00 1.618420359472359e+00 3.45841e-11 1.54171e-09 3 2.237029823850103e+00 2.237029825032365e+00 1.18226e-09 1.94713e-09 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -6.365664111209108e-01 -6.365664109907099e-01 1.30201e-10 1.21549e-09 2 5.148781775891453e-01 5.148781779802420e-01 3.91097e-10 3.81827e-10 3 -8.508336068843023e-01 -8.508336064744202e-01 4.09882e-10 1.32161e-09 ----------------------------------------------------------------------------------------------------- 32 Pd 1 2.349958526839003e-01 2.349958527489215e-01 6.50212e-11 3.34496e-10 2 -1.198495438935316e+00 -1.198495438631361e+00 3.03956e-10 2.59726e-09 3 -7.594668016080250e-01 -7.594668018079213e-01 1.99896e-10 1.25909e-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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 3.08740e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ni Pd | a0 = 3.7251017777129163 | (Configuration in file "config-NiPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.147234995410563e+00 1.147234995217771e+00 1.92792e-10 9.04220e-10 2 1.057480061712708e+00 1.057480061758551e+00 4.58431e-11 8.21890e-10 3 1.275973721696938e+00 1.275973721855911e+00 1.58973e-10 4.39588e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -9.981459260089061e-02 -9.981459427739413e-02 1.67650e-09 8.64879e-10 2 -1.678662792024826e+00 -1.678662792359859e+00 3.35033e-10 8.18133e-10 3 -1.644643168654919e+00 -1.644643168651903e+00 3.01648e-12 1.58724e-09 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -2.615593166929572e+00 -2.615593166586955e+00 3.42617e-10 1.91038e-09 2 -7.191735370475427e-01 -7.191735371996477e-01 1.52105e-10 2.52889e-09 3 2.575338951995908e+00 2.575338952028616e+00 3.27081e-11 1.41769e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 4.129741712437835e-01 4.129741713408142e-01 9.70307e-11 3.02983e-09 2 3.158319241265884e+00 3.158319241375464e+00 1.09580e-10 6.96607e-10 3 -2.635708066898275e+00 -2.635708066217926e+00 6.80349e-10 1.38426e-09 ----------------------------------------------------------------------------------------------------- 5 Pd 1 3.085817603531121e+00 3.085817603868837e+00 3.37716e-10 1.76525e-09 2 6.355908143653600e-01 6.355908135080912e-01 8.57269e-10 2.71037e-09 3 -2.571161325168422e+00 -2.571161325197993e+00 2.95710e-11 2.39212e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.782713108709820e+00 2.782713107722719e+00 9.87100e-10 1.96920e-09 2 -4.796415348946106e+00 -4.796415348777662e+00 1.68445e-10 6.49657e-10 3 -3.257824506338168e-01 -3.257824507822690e-01 1.48452e-10 1.91445e-09 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -1.010907169877299e+00 -1.010907170207592e+00 3.30294e-10 4.37797e-10 2 1.127648514582914e+00 1.127648514647606e+00 6.46920e-11 5.95674e-10 3 2.185330623681172e-01 2.185330624373418e-01 6.92245e-11 3.91004e-10 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -2.447278073697448e+00 -2.447278072937750e+00 7.59698e-10 2.21550e-09 2 -1.190277284654755e+01 -1.190277284019675e+01 6.35080e-09 1.13357e-08 * 3 -4.562677290120090e+00 -4.562677290914259e+00 7.94169e-10 6.88906e-08 * ----------------------------------------------------------------------------------------------------- 9 Pd 1 6.084026266093345e-01 6.084026264411860e-01 1.68148e-10 1.76879e-09 2 2.971472939877889e-01 2.971472941350352e-01 1.47246e-10 8.89617e-10 3 7.554512774869228e-01 7.554512775211358e-01 3.42131e-11 1.13847e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -5.549191991257278e-02 -5.549192010045545e-02 1.87883e-10 1.07860e-09 2 -1.356347206577421e+00 -1.356347206554424e+00 2.29967e-11 1.21561e-09 3 1.321402309960642e+00 1.321402309788169e+00 1.72473e-10 3.30879e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.120798721788623e+00 -2.120798721679944e+00 1.08679e-10 3.04401e-09 2 3.303242894017602e+00 3.303242894861398e+00 8.43796e-10 2.58615e-09 3 4.027638596402700e-01 4.027638596920489e-01 5.17789e-11 9.17519e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 6.241932235942639e-01 6.241932234743313e-01 1.19933e-10 2.63012e-09 2 -9.634510277949271e-01 -9.634510279185918e-01 1.23665e-10 1.16792e-09 3 -5.038407455574502e-01 -5.038407456067151e-01 4.92649e-11 2.35560e-09 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -5.168130320860428e+00 -5.168130321752632e+00 8.92205e-10 1.20276e-09 2 4.213746784511542e+00 4.213746785100097e+00 5.88555e-10 3.39950e-09 3 -1.760185864389686e+00 -1.760185864401661e+00 1.19746e-11 2.84755e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.250115861802512e+00 -1.250115861882284e+00 7.97717e-11 2.17515e-09 2 -1.139240191163167e+00 -1.139240191286528e+00 1.23360e-10 2.30385e-09 3 1.021779693598262e+00 1.021779693312528e+00 2.85734e-10 1.79609e-09 ----------------------------------------------------------------------------------------------------- 15 Pd 1 7.443402781020505e+00 7.443402781117824e+00 9.73186e-11 2.85567e-09 2 6.258004755988969e+00 6.258004755876881e+00 1.12088e-10 9.91316e-10 3 2.044947737123251e+00 2.044947737172596e+00 4.93445e-11 2.89698e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 6.895958841272537e-02 6.895958819107761e-02 2.21648e-10 5.74993e-10 2 -4.040341530883638e-01 -4.040341531116611e-01 2.32973e-11 7.44110e-10 3 -3.174780559737825e-01 -3.174780556414390e-01 3.32343e-10 1.89542e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 6.870884745257262e-02 6.870884753077011e-02 7.81975e-11 3.89862e-10 2 -2.183133181144552e+00 -2.183133180960042e+00 1.84511e-10 2.08216e-09 3 3.341077745699092e+00 3.341077745493310e+00 2.05783e-10 1.15891e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.145908990676623e-01 4.145908989544550e-01 1.13207e-10 3.67305e-09 2 -2.983774859580472e+00 -2.983774860295589e+00 7.15117e-10 1.91315e-10 3 4.471423039979794e-01 4.471423048034598e-01 8.05480e-10 2.54310e-09 ----------------------------------------------------------------------------------------------------- 19 Pd 1 1.327996888255117e+00 1.327996886139288e+00 2.11583e-09 3.38403e-09 2 -1.277943922706227e+00 -1.277943922723672e+00 1.74449e-11 2.34567e-09 3 -7.597089121750351e-01 -7.597089124045938e-01 2.29559e-10 1.10629e-09 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -1.088277029611509e+00 -1.088277029457007e+00 1.54502e-10 2.34284e-09 2 1.826328015051686e+00 1.826328014921668e+00 1.30018e-10 1.84666e-09 3 -5.183882296320877e-01 -5.183882294802301e-01 1.51858e-10 1.94911e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -3.079573499580410e-01 -3.079573505477077e-01 5.89667e-10 1.33031e-09 2 1.024519157591522e+00 1.024519157531848e+00 5.96738e-11 2.15597e-09 3 -3.178601027736627e-01 -3.178601026398247e-01 1.33838e-10 2.76973e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -1.022871985380000e+00 -1.022871984669130e+00 7.10870e-10 1.43720e-09 2 -3.196674364313756e-01 -3.196674363874761e-01 4.38995e-11 1.88919e-09 3 -1.434275472181290e+00 -1.434275471911726e+00 2.69564e-10 1.59462e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -9.932468337442945e-01 -9.932468314966809e-01 2.24761e-09 1.72967e-09 2 7.756921878994458e-01 7.756921880086358e-01 1.09190e-10 7.25410e-10 3 -4.671723031063312e-01 -4.671723036592220e-01 5.52891e-10 1.03590e-09 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -1.819167417935761e-01 -1.819167418277960e-01 3.42200e-11 6.52264e-09 2 -1.309471771227358e+00 -1.309471770962162e+00 2.65196e-10 8.82968e-10 3 -2.059862727649666e-01 -2.059862728966204e-01 1.31654e-10 1.49390e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -7.934343237004580e-01 -7.934343238414238e-01 1.40966e-10 1.03341e-08 * 2 2.023981815769571e+00 2.023981815914592e+00 1.45021e-10 1.60220e-09 3 -8.825672863929572e-02 -8.825672784409697e-02 7.95199e-10 7.85237e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 7.709745291623822e-01 7.709745288502918e-01 3.12090e-10 4.46775e-10 2 -1.424638259000614e+00 -1.424638259168137e+00 1.67523e-10 5.23501e-09 3 7.379077645105172e-01 7.379077644711547e-01 3.93625e-11 3.76832e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -5.650969318353384e+00 -5.650969318289297e+00 6.40865e-11 2.49981e-09 2 -4.000429580383553e+00 -4.000429580332355e+00 5.11982e-11 3.00537e-09 3 -1.313829298925381e+00 -1.313829298908338e+00 1.70428e-11 1.43033e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.102558721812088e+00 1.102558722268036e+00 4.55948e-10 1.44852e-09 2 -8.937824152849803e-01 -8.937824154480054e-01 1.63025e-10 3.81501e-09 3 -1.124086808730368e+00 -1.124086808892157e+00 1.61788e-10 2.82994e-09 ----------------------------------------------------------------------------------------------------- 29 Pd 1 7.891213358190410e-01 7.891213353926997e-01 4.26341e-10 5.85424e-10 2 7.674781883684338e+00 7.674781885956248e+00 2.27191e-09 2.17936e-08 * 3 7.323462182863915e+00 7.323462182212695e+00 6.51220e-10 8.02146e-08 * ----------------------------------------------------------------------------------------------------- 30 Pd 1 -9.974742019243115e-01 -9.974742019731334e-01 4.88219e-11 1.42431e-09 2 -1.143990892331561e+00 -1.143990892457466e+00 1.25905e-10 5.59956e-09 3 -1.029516590603836e-01 -1.029516590131969e-01 4.71867e-11 1.08161e-09 ----------------------------------------------------------------------------------------------------- 31 Pd 1 3.536277969475211e-01 3.536277969533124e-01 5.79137e-12 7.07454e-10 2 1.707611305170257e+00 1.707611305428500e+00 2.58243e-10 3.66869e-09 3 -9.787441876047002e-02 -9.787441845214152e-02 3.08329e-10 1.78386e-09 ----------------------------------------------------------------------------------------------------- 32 Pd 1 4.803000494886419e+00 4.803000494874408e+00 1.20108e-11 2.16976e-09 2 3.412834695681008e+00 3.412834695587819e+00 9.31886e-11 3.20591e-09 3 -7.139134367961021e-01 -7.139134369379407e-01 1.41839e-10 4.19365e-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 = 2, direction = 1: |F_model - F_numer| error = ----------------------- = 1.67962e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.08740e-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 3.08740e-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.